data_mdo2pg_intercalateP_KCl
_audit_creation_date               2021-01-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'As4 O6, 1(K), 1(Cl)'
_chemical_formula_sum              'As4 Cl K O6'
_chemical_formula_weight           470.23
_chemical_melting_point            ?
_chemical_oxdiff_formula           'As4 O6 K1 Cl1'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'As' 'As' 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'hexagonal'
_space_group_IT_number             191
_space_group_name_H-M_alt          'P 6/m m m'
_space_group_name_Hall             '-P 6 2'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 '-x, -y, z'
 'y, -x+y, z'
 'x-y, x, z'
 'y, x, -z'
 'x-y, -y, -z'
 '-x, -x+y, -z'
 '-y, -x, -z'
 '-x+y, y, -z'
 'x, x-y, -z'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 'x, y, -z'
 '-y, x-y, -z'
 '-x+y, -x, -z'
 '-y, -x, z'
 '-x+y, y, z'
 'x, x-y, z'
 'y, x, z'
 'x-y, -y, z'
 '-x, -x+y, z'

_cell_length_a                     5.2255(2)
_cell_length_b                     5.2255(2)
_cell_length_c                     8.8479(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       209.23(2)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      1621
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        32.5340
_cell_measurement_theta_min        4.4670
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      16.634
_exptl_absorpt_correction_T_max    0.453
_exptl_absorpt_correction_T_min    0.096
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      3.732
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               216
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 1 0 0.0726
 -1 1 0 0.0855
 1 -1 0 0.0931
 0 0 1 0.0242
 0 0 -1 0.0242
 1 0 0 0.1104
 -1 0 0 0.1181
 0 -1 0 0.0650

_exptl_crystal_size_max            0.235
_exptl_crystal_size_mid            0.138
_exptl_crystal_size_min            0.048
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 0.0000 1.0001 0.0000 -0.0232 -0.1483 0.0447
 -1.0001 1.0002 0.0001 0.0264 -0.1172 -0.1007
 1.0001 -1.0002 -0.0001 -0.0264 0.1172 0.1007
 0.0000 -0.0000 1.0001 0.0761 -0.0044 0.0250
 -0.0000 0.0000 -1.0001 -0.0761 0.0044 -0.0250
 1.0001 -0.0001 -0.0000 -0.0496 -0.0311 0.1454
 -1.0001 0.0001 0.0000 0.0496 0.0311 -0.1454
 -0.0000 -1.0001 -0.0000 0.0232 0.1483 -0.0447

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0359
_diffrn_reflns_av_unetI/netI       0.0114
_diffrn_reflns_Laue_measured_fraction_full  0.991
_diffrn_reflns_Laue_measured_fraction_max  0.993
_diffrn_reflns_limit_h_max         6
_diffrn_reflns_limit_h_min         -6
_diffrn_reflns_limit_k_max         6
_diffrn_reflns_limit_k_min         -6
_diffrn_reflns_limit_l_max         11
_diffrn_reflns_limit_l_min         -11
_diffrn_reflns_number              2839
_diffrn_reflns_point_group_measured_fraction_full  0.991
_diffrn_reflns_point_group_measured_fraction_max  0.993
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           27.484
_diffrn_reflns_theta_min           4.504
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   10.3347
_diffrn_detector_type              Atlas
_diffrn_measured_fraction_theta_full  0.991
_diffrn_measured_fraction_theta_max  0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -53.00  59.00   1.00    9.00    --  -19.65  77.00-180.00  112
  2  ω    -98.00  14.00   1.00    9.00    --  -19.65 -77.00-180.00  112
  3  ω    -96.00   7.00   1.00    9.00    --  -19.65 -38.00  30.00  103
  4  ω     -6.00  96.00   1.00    9.00    --   19.96  38.00 -30.00  102
  5  ω     53.00 109.00   1.00    9.00    --   19.96-179.00-180.00   56
  6  ω     -4.00  21.00   1.00    9.00    --   19.96 -99.00 -60.00   25
  7  ω     53.00 109.00   1.00    9.00    --   19.96-179.00  90.00   56
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0495943000
_diffrn_orient_matrix_UB_12        -0.0231838000
_diffrn_orient_matrix_UB_13        0.0760876000
_diffrn_orient_matrix_UB_21        -0.0311089000
_diffrn_orient_matrix_UB_22        -0.1483005000
_diffrn_orient_matrix_UB_23        -0.0044376000
_diffrn_orient_matrix_UB_31        0.1453548000
_diffrn_orient_matrix_UB_32        0.0446444000
_diffrn_orient_matrix_UB_33        0.0250079000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  131
_reflns_number_total               133
_reflns_odcompleteness_completeness  99.42
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       30.44
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           0.288
_refine_diff_density_min           -0.750
_refine_diff_density_rms           0.098
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.347
_refine_ls_hydrogen_treatment      undef
_refine_ls_matrix_type             full
_refine_ls_number_parameters       12
_refine_ls_number_reflns           133
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0173
_refine_ls_R_factor_gt             0.0169
_refine_ls_restrained_S_all        1.347
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0165P)²+0.5087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0455
_refine_ls_wR_factor_ref           0.0456
_refine_special_details            ?
_olex2_refinement_description
;
;
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 As1 As 0.333333 0.666667 0.29528(7) 0.0165(2) Uani 1 6 d S T P . .
 K1 K 0.000000 0.000000 0.000000 0.0361(8) Uani 1 24 d S T P . .
 Cl1 Cl 0.000000 1.000000 0.500000 0.0460(12) Uani 1 24 d S T P . .
 O1 O 0.500000 0.500000 0.1861(4) 0.0213(8) Uani 1 4 d S T P . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 As1 O1 1.791(2) 3_565 ?
 As1 O1 1.791(2) . ?
 As1 O1 1.791(2) 2_665 ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 As1 O1 93.67(14) 3_565 2_665 ?
 O1 As1 O1 93.67(14) 2_665 . ?
 O1 As1 O1 93.67(14) 3_565 . ?
 As1 O1 As1 114.7(2) . 4_665 ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 O1 As1 O1 As1 -133.04(8) 3_565 . . 4_665 ?
 O1 As1 O1 As1 133.04(8) 2_665 . . 4_665 ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.188
_oxdiff_exptl_absorpt_empirical_full_min  0.880

data_pg48intercalateY_KCl
_audit_creation_date               2021-01-27
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'As4 O6, 2(K), 2(Cl), 1(O)'
_chemical_formula_sum              'As4 Cl2 K2 O7'
_chemical_formula_weight           560.78
_chemical_melting_point            ?
_chemical_oxdiff_formula           'K1 As2 O3 Cl1'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'As' 'As' 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'hexagonal'
_space_group_IT_number             191
_space_group_name_H-M_alt          'P 6/m m m'
_space_group_name_Hall             '-P 6 2'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 'x-y, x, z'
 '-y, x-y, z'
 '-x, -y, z'
 '-x+y, -x, z'
 'y, -x+y, z'
 'x-y, -y, -z'
 '-x, -x+y, -z'
 'y, x, -z'
 '-y, -x, -z'
 '-x+y, y, -z'
 'x, x-y, -z'
 '-x, -y, -z'
 '-x+y, -x, -z'
 'y, -x+y, -z'
 'x, y, -z'
 'x-y, x, -z'
 '-y, x-y, -z'
 '-x+y, y, z'
 'x, x-y, z'
 '-y, -x, z'
 'y, x, z'
 'x-y, -y, z'
 '-x, -x+y, z'

_cell_length_a                     5.24015(14)
_cell_length_b                     5.24015(14)
_cell_length_c                     12.2944(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       292.365(18)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      3325
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        32.3190
_cell_measurement_theta_min        4.4690
_shelx_estimated_absorpt_T_max     0.641
_shelx_estimated_absorpt_T_min     0.171
_exptl_absorpt_coefficient_mu      12.506
_exptl_absorpt_correction_T_max    0.586
_exptl_absorpt_correction_T_min    0.157
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      3.185
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               260
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 0 -1 0.0196
 0 1 0 0.1013
 0 -1 0 0.0857
 -1 1 0 0.0827
 1 -1 0 0.0983
 -1 0 0 0.1034
 1 0 0 0.0878
 0 0 1 0.0196

_exptl_crystal_size_max            0.218
_exptl_crystal_size_mid            0.181
_exptl_crystal_size_min            0.039
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -0.0001 0.0000 -0.9985 -0.0083 0.0037 0.0569
 -0.0009 0.9980 0.0001 -0.0657 0.1402 -0.0188
 0.0009 -0.9980 -0.0001 0.0657 -0.1402 0.0188
 -0.9983 0.9979 0.0004 0.0880 0.1287 0.0045
 0.9983 -0.9979 -0.0004 -0.0880 -0.1287 -0.0045
 -0.9975 -0.0001 0.0003 0.1537 -0.0115 0.0233
 0.9975 0.0001 -0.0003 -0.1537 0.0115 -0.0233
 0.0001 -0.0000 0.9985 0.0083 -0.0037 -0.0569

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0445
_diffrn_reflns_av_unetI/netI       0.0148
_diffrn_reflns_Laue_measured_fraction_full  0.994
_diffrn_reflns_Laue_measured_fraction_max  0.985
_diffrn_reflns_limit_h_max         7
_diffrn_reflns_limit_h_min         -7
_diffrn_reflns_limit_k_max         7
_diffrn_reflns_limit_k_min         -7
_diffrn_reflns_limit_l_max         18
_diffrn_reflns_limit_l_min         -17
_diffrn_reflns_number              6016
_diffrn_reflns_point_group_measured_fraction_full  0.994
_diffrn_reflns_point_group_measured_fraction_max  0.985
_diffrn_reflns_theta_full          26.000
_diffrn_reflns_theta_max           32.709
_diffrn_reflns_theta_min           3.314
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   10.3347
_diffrn_detector_type              Atlas
_diffrn_measured_fraction_theta_full  0.994
_diffrn_measured_fraction_theta_max  0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -45.00  35.00   1.00    4.50    --  -19.50  38.00 -60.00   80
  2  ω    -13.00  25.00   1.00    4.50    --   19.81  77.00 150.00   38
  3  ω    -95.00   7.00   1.00    4.50    --  -19.50 -38.00 120.00  102
  4  ω    -98.00 -40.00   1.00    4.50    --  -19.50 -77.00 -60.00   58
  5  ω   -108.00 -32.00   1.00    4.50    --  -19.50 179.00  30.00   76
  6  ω    -95.00   7.00   1.00    4.50    --  -19.50 -38.00 -30.00  102
  7  ω    -93.00  10.00   1.00    4.50    --  -19.50 -57.00-120.00  103
  8  ω     45.00  87.00   1.00    4.50    --   19.97-166.00 -45.00   42
  9  ω     -4.00  62.00   1.00    4.50    --   19.97 -99.00  30.00   66
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.1541029000
_diffrn_orient_matrix_UB_12        -0.0659466000
_diffrn_orient_matrix_UB_13        0.0083702000
_diffrn_orient_matrix_UB_21        0.0114746000
_diffrn_orient_matrix_UB_22        0.1404462000
_diffrn_orient_matrix_UB_23        -0.0037406000
_diffrn_orient_matrix_UB_31        -0.0233666000
_diffrn_orient_matrix_UB_32        -0.0188574000
_diffrn_orient_matrix_UB_33        -0.0569657000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  260
_reflns_number_total               267
_reflns_odcompleteness_completeness  99.57
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       30.44
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics      'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve 1.3-dev (Bourhis et al., 2015)'
_refine_diff_density_max           0.499
_refine_diff_density_min           -0.777
_refine_diff_density_rms           0.099
_refine_ls_extinction_coef         0.119(4)
_refine_ls_extinction_expression  
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_extinction_method       'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref     1.130
_refine_ls_hydrogen_treatment      undef
_refine_ls_matrix_type             full
_refine_ls_number_parameters       17
_refine_ls_number_reflns           267
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0166
_refine_ls_R_factor_gt             0.0153
_refine_ls_restrained_S_all        1.130
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0170P)²+0.1336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0335
_refine_ls_wR_factor_ref           0.0339
_refine_special_details            ?
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(K2) = Uanis(O2)
2. Others
 Fixed Sof: K2(0.04167) O2(0.04167)
;
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 As1 As 0.333333 0.666667 0.21026(2) 0.01105(12) Uani 1 6 d S T P . .
 K1 K 0.000000 0.000000 0.000000 0.0274(3) Uani 1 24 d S T P . .
 Cl1 Cl 0.000000 0.000000 0.32424(12) 0.0303(3) Uani 1 12 d S T P . .
 O1 O 0.500000 0.500000 0.13226(13) 0.0147(3) Uani 1 4 d S T P . .
 K2 K 0.500000 0.000000 0.500000 0.0624(9) Uani 0.3334 8 d S T P A 1
 O2 O 0.500000 0.000000 0.500000 0.0624(9) Uani 0.3334 8 d S T P B 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 As1 O1 1.7911(9) 2 ?
 As1 O1 1.7911(9) . ?
 As1 O1 1.7911(9) 3_665 ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 As1 O1 94.01(6) 2 3_665 ?
 O1 As1 O1 94.01(6) 3_665 . ?
 O1 As1 O1 94.01(6) 2 . ?
 As1 O1 As1 115.25(9) 2_655 . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 O1 As1 O1 As1 -132.84(4) 2 . . 2_655 ?
 O1 As1 O1 As1 132.84(4) 3_665 . . 2_655 ?

_olex2_date_sample_data_collection  2018-12-05
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.104
_oxdiff_exptl_absorpt_empirical_full_min  0.891

data_pg52intercalateX_KCl
_audit_creation_date               2021-01-14
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'As2 O3, 1(K), 1(Cl), 1.5(O2)'
_chemical_formula_sum              'As2 Cl K O6'
_chemical_formula_weight           320.39
_chemical_absolute_configuration   ad
_chemical_melting_point            ?
_chemical_oxdiff_formula           'K As2 O3 Cl H4 O2'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'As' 'As' 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'hexagonal'
_space_group_IT_number             183
_space_group_name_H-M_alt          'P 6 m m'
_space_group_name_Hall             'P 6 -2'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 '-x, -y, z'
 'y, -x+y, z'
 'x-y, x, z'
 '-y, -x, z'
 '-x+y, y, z'
 'x, x-y, z'
 'y, x, z'
 'x-y, -y, z'
 '-x, -x+y, z'

_cell_length_a                     5.2774(2)
_cell_length_b                     5.2774(2)
_cell_length_c                     8.3169(6)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       200.60(2)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      2124
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        29.1690
_cell_measurement_theta_min        4.4240
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      9.154
_exptl_absorpt_correction_T_max    0.948
_exptl_absorpt_correction_T_min    0.510
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      2.652
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               150
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 0 -1 0.0025
 0 -1 0 0.0448
 0 0 1 0.0025
 -1 1 0 0.0341
 1 -1 0 0.0210
 1 0 0 0.0512
 -1 0 0 0.0380
 0 1 0 0.0316

_exptl_crystal_size_max            0.096
_exptl_crystal_size_mid            0.055
_exptl_crystal_size_min            0.005
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -0.0000 -0.0001 -1.0010 0.0804 0.0070 -0.0280
 -0.0001 -1.0006 -0.0004 0.0524 -0.0216 0.1446
 0.0000 0.0001 1.0010 -0.0804 -0.0070 0.0280
 -1.0006 1.0006 0.0003 -0.0221 -0.1219 -0.0936
 1.0006 -1.0006 -0.0003 0.0221 0.1219 0.0936
 1.0007 0.0000 0.0001 -0.0304 0.1435 -0.0510
 -1.0007 -0.0000 -0.0001 0.0304 -0.1435 0.0510
 0.0001 1.0006 0.0004 -0.0524 0.0216 -0.1446

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0672
_diffrn_reflns_av_unetI/netI       0.0225
_diffrn_reflns_Laue_measured_fraction_full  0.990
_diffrn_reflns_Laue_measured_fraction_max  0.993
_diffrn_reflns_limit_h_max         7
_diffrn_reflns_limit_h_min         -7
_diffrn_reflns_limit_k_max         7
_diffrn_reflns_limit_k_min         -7
_diffrn_reflns_limit_l_max         11
_diffrn_reflns_limit_l_min         -11
_diffrn_reflns_number              5769
_diffrn_reflns_point_group_measured_fraction_full  0.990
_diffrn_reflns_point_group_measured_fraction_max  0.993
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           29.374
_diffrn_reflns_theta_min           4.459
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   10.3347
_diffrn_detector_type              Atlas
_diffrn_measured_fraction_theta_full  0.990
_diffrn_measured_fraction_theta_max  0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -44.00  59.00   1.00   24.00    --  -19.50  19.00  90.00  103
  2  ω    -49.00  54.00   1.00   24.00    --  -19.50  57.00 120.00  103
  3  ω   -109.00 -34.00   1.00   24.00    --  -19.50-179.00 150.00   75
  4  ω    -10.00  94.00   1.00   24.00    --   19.97  57.00  30.00  104
  5  ω    -59.00  54.00   1.00   24.00    --   19.97 -77.00 -30.00  113
  6  ω     56.00 110.00   1.00   24.00    --   19.97 179.00 -90.00   54
  7  ω    -20.00  26.00   1.00   24.00    --   19.97  97.00 156.00   46
  8  ω    -81.00 -42.00   1.00   24.00    --  -19.50 131.00 131.00   39
  9  ω    -46.00  56.00   1.00   24.00    --  -19.50  38.00-120.00  102
 10  ω     22.00  81.00   1.00   24.00    --   19.97-131.00  60.00   59
 11  ω     -4.00  62.00   1.00   24.00    --   19.97 -99.00  90.00   66
 12  ω    -10.00  94.00   1.00   24.00    --   19.97  57.00 -90.00  104
 13  ω    -10.00  94.00   1.00   24.00    --   19.97  57.00 150.00  104
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0303343000
_diffrn_orient_matrix_UB_12        -0.0523720000
_diffrn_orient_matrix_UB_13        -0.0802695000
_diffrn_orient_matrix_UB_21        0.1433974000
_diffrn_orient_matrix_UB_22        0.0216187000
_diffrn_orient_matrix_UB_23        -0.0070400000
_diffrn_orient_matrix_UB_31        -0.0509445000
_diffrn_orient_matrix_UB_32        -0.1445371000
_diffrn_orient_matrix_UB_33        0.0279446000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Mo K\a'
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.887
_reflns_Friedel_fraction_full      0.989
_reflns_Friedel_fraction_max       0.993
_reflns_number_gt                  278
_reflns_number_total               285
_reflns_odcompleteness_completeness  99.35
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       29.51
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection         'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction          'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics      'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.269
_refine_diff_density_min           -0.458
_refine_diff_density_rms           0.150
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.47(6)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.064
_refine_ls_hydrogen_treatment      undef
_refine_ls_matrix_type             full
_refine_ls_number_parameters       21
_refine_ls_number_reflns           285
_refine_ls_number_restraints       1
_refine_ls_R_factor_all            0.0289
_refine_ls_R_factor_gt             0.0279
_refine_ls_restrained_S_all        1.062
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0534P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0680
_refine_ls_wR_factor_ref           0.0686
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.53(6)
 0.47(6)
2. Others
 Fixed Sof: O4(0.25)
;
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 As1 As 0.666667 0.333333 0.27610(18) 0.0138(3) Uani 1 6 d S T P . .
 K1 K 0.000000 0.000000 -0.0018(5) 0.0318(10) Uani 1 12 d S T P . .
 Cl1 Cl 1.000000 0.000000 0.4197(6) 0.0278(9) Uani 1 12 d S T P . .
 O1 O 0.500000 0.500000 0.1580(9) 0.0148(14) Uani 1 4 d S T P . .
 O4 O 0.369(6) 0.369(6) -0.256(5) 0.19(3) Uani 0.5 2 d S T P . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 As1 O1 1.813(4) 2_655 ?
 As1 O1 1.813(4) . ?
 As1 O1 1.813(4) 3_665 ?
 O4 O4 1.38(6) 4_665 ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 As1 O1 93.4(3) 2_655 3_665 ?
 O1 As1 O1 93.4(3) 3_665 . ?
 O1 As1 O1 93.4(3) 2_655 . ?
 As1 O1 As1 114.4(4) . 4_665 ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 O1 As1 O1 As1 133.18(17) 2_655 . . 4_665 ?
 O1 As1 O1 As1 -133.18(17) 3_665 . . 4_665 ?

_olex2_date_sample_data_collection  2018-12-05
_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.137
_oxdiff_exptl_absorpt_empirical_full_min  0.888
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.53(6)
 2 0.47(6)

