 
data_Pm3m
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'Cl O4, 0.89(C12)'
_chemical_formula_sum
 'C7 H14 Cl N O5' 
_chemical_formula_weight          227.64

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 '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'
 'Cl'  'Cl'   0.1484   0.1585
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       cubic
_space_group_IT_number            221
_space_group_name_H-M_alt         'P m -3 m'
_space_group_name_Hall            '-P 4 2 3'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-x, y, -z'
 'x, -y, -z'
 'z, x, y'
 'z, -x, -y'
 '-z, -x, y'
 '-z, x, -y'
 'y, z, x'
 '-y, z, -x'
 'y, -z, -x'
 '-y, -z, x'
 'y, x, -z'
 '-y, -x, -z'
 'y, -x, z'
 '-y, x, z'
 'x, z, -y'
 '-x, z, y'
 '-x, -z, -y'
 'x, -z, y'
 'z, y, -x'
 'z, -y, x'
 '-z, y, x'
 '-z, -y, -x'
 '-x, -y, -z'
 'x, y, -z'
 'x, -y, z'
 '-x, y, z'
 '-z, -x, -y'
 '-z, x, y'
 'z, x, -y'
 'z, -x, y'
 '-y, -z, -x'
 'y, -z, x'
 '-y, z, x'
 'y, z, -x'
 '-y, -x, z'
 'y, x, z'
 '-y, x, -z'
 'y, -x, -z'
 '-x, -z, y'
 'x, -z, -y'
 'x, z, y'
 '-x, z, -y'
 '-z, -y, x'
 '-z, y, -x'
 'z, -y, -x'
 'z, y, x'
 
_cell_length_a                    6.3172(4)
_cell_length_b                    6.3172(4)
_cell_length_c                    6.3172(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      252.10(5)
_cell_formula_units_Z             1
_cell_measurement_temperature     298(2)
_cell_measurement_reflns_used     120
_cell_measurement_theta_min       3.2280
_cell_measurement_theta_max       19.0820
 
_exptl_crystal_description        block
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.499          
_exptl_crystal_F_000              113
_exptl_transmission_factor_min    0.920
_exptl_transmission_factor_max    0.924
_exptl_crystal_size_max           0.220
_exptl_crystal_size_mid           0.210
_exptl_crystal_size_min           0.210
_exptl_absorpt_coefficient_mu     0.369
_shelx_estimated_absorpt_T_min    0.922
_shelx_estimated_absorpt_T_max    0.925
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.922
_exptl_absorpt_correction_T_max   0.925
_exptl_absorpt_process_details    'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       298(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'Rotating-anode X-ray tube'
_diffrn_measurement_device_type   'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method        'four-circle diffractometer'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             444
_diffrn_reflns_av_unetI/netI      0.0282
_diffrn_reflns_av_R_equivalents   0.0179
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        8
_diffrn_reflns_limit_k_min        -3
_diffrn_reflns_limit_k_max        8
_diffrn_reflns_limit_l_min        -7
_diffrn_reflns_limit_l_max        8
_diffrn_reflns_theta_min          3.225
_diffrn_reflns_theta_max          29.790
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.865
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    0.865
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   0.865
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              104
_reflns_number_gt                 42
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_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.
;
 
_computing_data_collection        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution     'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement   'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material   'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²+0.1600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          104
_refine_ls_number_parameters      9
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0971
_refine_ls_R_factor_gt            0.0754
_refine_ls_wR_factor_ref          0.1792
_refine_ls_wR_factor_gt           0.1660
_refine_ls_goodness_of_fit_ref    1.035
_refine_ls_restrained_S_all       1.035
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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
Cl1 Cl 0.0000 0.0000 0.0000 0.216(5) Uani 1 48 d S T P . .
O1 O 0.215(3) 0.0000 0.0000 0.285(9) Uani 0.6666 8 d S T P . .
C1 C 0.5000 0.3238(10) 0.3238(10) 0.322(10) Uani 0.8895 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
Cl1 O1 1.357(17) . ?
Cl1 O1 1.357(17) 33 ?
Cl1 O1 1.357(17) 25 ?
Cl1 O1 1.357(17) 5 ?
Cl1 O1 1.357(17) 29 ?
Cl1 O1 1.357(17) 9 ?
C1 C1 1.574(9) 10_656 ?
C1 C1 1.574(9) 30_655 ?
C1 C1 1.574(9) 5 ?
C1 C1 1.574(9) 9 ?
 
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 Cl1 O1 90.0 . 33 ?
O1 Cl1 O1 180.0 . 25 ?
O1 Cl1 O1 90.0 33 25 ?
O1 Cl1 O1 90.0 . 5 ?
O1 Cl1 O1 90.0 33 5 ?
O1 Cl1 O1 90.0 25 5 ?
O1 Cl1 O1 90.0 . 29 ?
O1 Cl1 O1 90.0 33 29 ?
O1 Cl1 O1 90.0 25 29 ?
O1 Cl1 O1 180.0 5 29 ?
O1 Cl1 O1 90.0 . 9 ?
O1 Cl1 O1 180.0 33 9 ?
O1 Cl1 O1 90.0 25 9 ?
O1 Cl1 O1 90.0 5 9 ?
O1 Cl1 O1 90.0 29 9 ?
C1 C1 C1 60.0 10_656 30_655 ?
C1 C1 C1 120.000(1) 10_656 5 ?
C1 C1 C1 90.000(1) 30_655 5 ?
C1 C1 C1 90.000(1) 10_656 9 ?
C1 C1 C1 120.000(1) 30_655 9 ?
C1 C1 C1 60.0 5 9 ?
 
_refine_diff_density_max    0.199
_refine_diff_density_min   -0.145
_refine_diff_density_rms    0.031

# start Validation Reply Form

_vrf_PLAT260_Pm3m
;
PROBLEM:  Large Average Ueq of Residue Including       CL1      0.251 Check  
RESPONSE: The anions and cations are highly disordered at 298 K.
;

# end Validation Reply Form




