data_ZnI2(18c6)

#==============================================================================
_audit_contact_author_name         'Claus Feldmann'
_publ_contact_author
;
      Prof. Dr. Clas Feldmann
      Karlsruhe Institute of Technology (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Deutschland
;
_audit_contact_author_email        claus.feldmann@kit.edu

loop_
_publ_author_name 
; 
Elena Merzlyakova,
Silke Wolf,
Sergei Lebedkin,
B. Lilli Neumeier,
Christof Holzer,
Willem Klopper,
Manfred Kappes,
Feldmann, Claus,
;


_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. (2008), Acta Cryst. A64, 112-122.
Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.

Spek, A.L. (2009), Acta Cryst. D65, 148-155.
Spek, A.L. (2015), Acta Cryst. C71, 9-18.
;


#==============================================================================

_audit_creation_date               2019-10-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '2(C6 H12 I O3 Zn0.5)'
_chemical_formula_sum              'C12 H24 I2 O6 Zn'
_chemical_formula_weight           583.48
_chemical_melting_point            ?
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'
 'I' 'I' -0.4742 1.8119 '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'
 'Zn' 'Zn' 0.2839 1.4301 '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        'orthorhombic'
_space_group_IT_number             62
_space_group_name_H-M_alt          'P n m a'
_space_group_name_Hall             '-P 2ac 2n'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 '-x-1/2, y-1/2, z-1/2'
 'x, -y-1/2, z'

_cell_length_a                     16.0720(5)
_cell_length_b                     28.0305(10)
_cell_length_c                     8.296(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3737.4(10)
_cell_formula_units_Z              8
_cell_measurement_reflns_used      19127
_cell_measurement_temperature      135(2)
_cell_measurement_theta_max        29.3
_cell_measurement_theta_min        1.5
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      4.638
_exptl_absorpt_correction_T_max    0.723
_exptl_absorpt_correction_T_min    0.488
_exptl_absorpt_correction_type     'numerical'
_exptl_absorpt_process_details     '(X-RED, Data Reduction Program, Version 1.61.1, Stoe & Cie GmbH, Darmstadt 2014.; X-SHAPE, Crystal Optimisation for Numerical Absorption Correction, Version 2.17, Stoe & Cie GmbH, Darmstadt 2014.)'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'colourless'
_exptl_crystal_density_diffrn      2.074
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         'prism'
_exptl_crystal_F_000               2240
_exptl_crystal_size_max            0.55
_exptl_crystal_size_mid            0.4
_exptl_crystal_size_min            0.35
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0740
_diffrn_reflns_av_unetI/netI       0.0490
_diffrn_reflns_Laue_measured_fraction_full  0.992
_diffrn_reflns_Laue_measured_fraction_max  0.977
_diffrn_reflns_limit_h_max         21
_diffrn_reflns_limit_h_min         -21
_diffrn_reflns_limit_k_max         38
_diffrn_reflns_limit_k_min         -38
_diffrn_reflns_limit_l_max         11
_diffrn_reflns_limit_l_min         -11
_diffrn_reflns_number              30007
_diffrn_reflns_point_group_measured_fraction_full  0.992
_diffrn_reflns_point_group_measured_fraction_max  0.977
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           29.256
_diffrn_reflns_theta_min           2.535
_diffrn_ambient_temperature        135(2)
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.992
_diffrn_measured_fraction_theta_max  0.977
_diffrn_measurement_device_type    'STOE IPDS II'
_diffrn_measurement_method         'image plate'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed tube'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3733
_reflns_number_total               5067
_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         'CELL, SELECT (STOE)'
_computing_data_collection         'EXPOSE (STOE)'
_computing_data_reduction          'INTEGRATE (STOE)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max           3.972
_refine_diff_density_min           -1.812
_refine_diff_density_rms           0.175
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.030
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       211
_refine_ls_number_reflns           5067
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0709
_refine_ls_R_factor_gt             0.0484
_refine_ls_restrained_S_all        1.030
_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)+(0.0548P)²+20.7730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1167
_refine_ls_wR_factor_ref           0.1241
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Others
 Fixed Sof: Zn1A(0.41) Zn1B(0.055) Zn1C(0.035) Zn2(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       direct
_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
 I1 I 0.14771(3) 0.250000 0.45138(7) 0.02328(13) Uani 1 2 d S T P . .
 I2 I 0.40998(3) 0.250000 0.76031(8) 0.02777(14) Uani 1 2 d S T P . .
 Zn1A Zn 0.28170(14) 0.26956(8) 0.5980(3) 0.0429(6) Uani 0.41 1 d . . . A 1
 Zn1B Zn 0.2918(6) 0.250000 0.5587(13) 0.0160(19) Uiso 0.11 2 d S T P A 2
 Zn1C Zn 0.2593(10) 0.250000 0.665(2) 0.030(3) Uiso 0.07 2 d S T P A 3
 O1 O 0.3567(4) 0.250000 0.3259(9) 0.0308(14) Uani 1 2 d S T P . .
 O2 O 0.3272(3) 0.33888(17) 0.4751(6) 0.0293(10) Uani 1 1 d . . . . .
 O3 O 0.2185(3) 0.33673(16) 0.7419(6) 0.0272(9) Uani 1 1 d . . . . .
 O4 O 0.2025(4) 0.250000 0.9115(8) 0.0279(14) Uani 1 2 d S T P . .
 C1 C 0.3966(4) 0.2928(3) 0.2800(9) 0.0361(16) Uani 1 1 d . . . . .
 H1A H 0.412028 0.291215 0.167052 0.043 Uiso 1 1 calc R . . . .
 H1B H 0.446846 0.297081 0.342997 0.043 Uiso 1 1 calc R . . . .
 C2 C 0.3396(4) 0.3334(3) 0.3068(9) 0.0336(14) Uani 1 1 d . . . . .
 H2A H 0.363522 0.362341 0.262130 0.040 Uiso 1 1 calc R . . . .
 H2B H 0.286862 0.327542 0.253680 0.040 Uiso 1 1 calc R . . . .
 C3 C 0.2686(4) 0.3758(2) 0.5110(8) 0.0271(13) Uani 1 1 d . . . . .
 H3A H 0.215229 0.368577 0.462003 0.032 Uiso 1 1 calc R . . . .
 H3B H 0.288077 0.406044 0.468569 0.032 Uiso 1 1 calc R . . . .
 C4 C 0.2597(4) 0.3787(2) 0.6892(9) 0.0286(13) Uani 1 1 d . . . . .
 H4A H 0.314090 0.381058 0.739436 0.034 Uiso 1 1 calc R . . . .
 H4B H 0.227609 0.406684 0.718601 0.034 Uiso 1 1 calc R . . . .
 C5 C 0.2130(5) 0.3339(2) 0.9123(8) 0.0307(14) Uani 1 1 d . . . . .
 H5A H 0.189037 0.363061 0.955023 0.037 Uiso 1 1 calc R . . . .
 H5B H 0.268089 0.329980 0.958364 0.037 Uiso 1 1 calc R . . . .
 C6 C 0.1593(4) 0.2921(2) 0.9554(9) 0.0338(15) Uani 1 1 d . . . . .
 H6A H 0.147923 0.292075 1.070203 0.041 Uiso 1 1 calc R . . . .
 H6B H 0.106799 0.293919 0.898145 0.041 Uiso 1 1 calc R . . . .
 I3 I 0.13762(3) 0.51812(2) 0.61872(6) 0.03359(13) Uani 1 1 d . . . . .
 Zn2 Zn -0.00331(11) 0.48343(7) 0.5386(3) 0.0498(5) Uani 0.5 1 d . . . . .
 O5 O 0.0582(3) 0.40700(15) 0.4538(6) 0.0282(9) Uani 1 1 d . . . . .
 O6 O -0.0389(3) 0.42647(15) 0.7233(5) 0.0249(9) Uani 1 1 d . . . . .
 O7 O -0.0678(3) 0.52282(15) 0.7928(5) 0.0251(9) Uani 1 1 d . . . . .
 C7 C 0.0159(4) 0.3706(2) 0.5418(9) 0.0293(13) Uani 1 1 d . . . . .
 H7A H 0.045313 0.340493 0.531360 0.035 Uiso 1 1 calc R . . . .
 H7B H -0.040050 0.366458 0.500436 0.035 Uiso 1 1 calc R . . . .
 C8 C 0.0131(4) 0.3855(2) 0.7145(9) 0.0290(14) Uani 1 1 d . . . . .
 H8A H -0.009346 0.360023 0.780544 0.035 Uiso 1 1 calc R . . . .
 H8B H 0.068593 0.393067 0.752695 0.035 Uiso 1 1 calc R . . . .
 C9 C -0.0485(4) 0.4438(2) 0.8815(8) 0.0256(12) Uani 1 1 d . . . . .
 H9A H 0.004627 0.454542 0.923334 0.031 Uiso 1 1 calc R . . . .
 H9B H -0.069449 0.418765 0.951186 0.031 Uiso 1 1 calc R . . . .
 C10 C -0.1090(4) 0.4846(2) 0.8767(8) 0.0283(13) Uani 1 1 d . . . . .
 H10A H -0.159351 0.475418 0.820290 0.034 Uiso 1 1 calc R . . . .
 H10B H -0.123682 0.494483 0.985095 0.034 Uiso 1 1 calc R . . . .
 C11 C 0.1171(4) 0.4353(2) 0.2103(9) 0.0296(14) Uani 1 1 d . . . . .
 H11A H 0.167787 0.441000 0.270769 0.035 Uiso 1 1 calc R . . . .
 H11B H 0.132161 0.426118 0.101395 0.035 Uiso 1 1 calc R . . . .
 C12 C 0.0669(4) 0.3961(2) 0.2892(8) 0.0301(14) Uani 1 1 d . . . . .
 H12A H 0.012556 0.393811 0.238937 0.036 Uiso 1 1 calc R . . . .
 H12B H 0.095046 0.365728 0.276609 0.036 Uiso 1 1 calc R . . . .


_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
 I1 Zn1A 2.533(2) . ?
 I1 Zn1A 2.533(2) 8_565 ?
 I1 Zn1B 2.481(10) . ?
 I1 Zn1C 2.523(18) . ?
 I2 Zn1A 2.523(2) 8_565 ?
 I2 Zn1A 2.523(2) . ?
 I2 Zn1B 2.531(10) . ?
 I2 Zn1C 2.547(17) . ?
 Zn1A Zn1A 1.097(4) 8_565 ?
 Zn1A O2 2.313(5) . ?
 Zn1A O3 2.450(5) . ?
 Zn1B O1 2.195(12) . ?
 Zn1C O4 2.24(2) . ?
 O1 C1 1.412(8) 8_565 ?
 O1 C1 1.412(8) . ?
 O2 C2 1.419(9) . ?
 O2 C3 1.431(7) . ?
 O3 C4 1.419(7) . ?
 O3 C5 1.419(8) . ?
 O4 C6 1.417(7) . ?
 O4 C6 1.417(7) 8_565 ?
 C1 C2 1.478(10) . ?
 C3 C4 1.488(10) . ?
 C5 C6 1.499(9) . ?
 I3 Zn2 2.5529(16) . ?
 I3 Zn2 2.5226(16) 5_566 ?
 Zn2 Zn2 1.133(4) 5_566 ?
 Zn2 O5 2.462(5) . ?
 Zn2 O6 2.286(5) . ?
 O5 C7 1.427(8) . ?
 O5 C12 1.406(8) . ?
 O6 C8 1.422(7) . ?
 O6 C9 1.408(8) . ?
 O7 C10 1.438(8) . ?
 O7 C11 1.417(7) 5_566 ?
 C7 C8 1.493(10) . ?
 C9 C10 1.502(9) . ?
 C11 C12 1.513(10) . ?

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
 Zn1A I1 Zn1A 25.00(10) . 8_565 ?
 Zn1A I2 Zn1A 25.11(10) . 8_565 ?
 I2 Zn1A I1 154.68(10) . . ?
 Zn1A Zn1A I1 77.50(5) 8_565 . ?
 Zn1A Zn1A I2 77.45(5) 8_565 . ?
 Zn1A Zn1A O2 147.15(13) 8_565 . ?
 Zn1A Zn1A O3 140.23(12) 8_565 . ?
 O2 Zn1A I1 103.82(14) . . ?
 O2 Zn1A I2 99.18(14) . . ?
 O2 Zn1A O3 72.55(17) . . ?
 O3 Zn1A I1 92.75(13) . . ?
 O3 Zn1A I2 104.23(14) . . ?
 I1 Zn1B I2 159.6(5) . . ?
 O1 Zn1B I1 97.3(4) . . ?
 O1 Zn1B I2 103.0(4) . . ?
 I1 Zn1C I2 153.3(9) . . ?
 O4 Zn1C I1 110.6(7) . . ?
 O4 Zn1C I2 96.1(7) . . ?
 C1 O1 Zn1B 116.9(4) 8_565 . ?
 C1 O1 Zn1B 116.9(4) . . ?
 C1 O1 C1 116.2(7) 8_565 . ?
 C2 O2 Zn1A 112.8(4) . . ?
 C2 O2 C3 112.0(5) . . ?
 C3 O2 Zn1A 107.9(4) . . ?
 C4 O3 Zn1A 107.1(4) . . ?
 C5 O3 Zn1A 118.0(4) . . ?
 C5 O3 C4 112.4(5) . . ?
 C6 O4 Zn1C 115.8(4) . . ?
 C6 O4 Zn1C 115.8(4) 8_565 . ?
 C6 O4 C6 112.8(7) . 8_565 ?
 O1 C1 C2 109.4(5) . . ?
 O2 C2 C1 108.6(6) . . ?
 O2 C3 C4 108.0(5) . . ?
 O3 C4 C3 107.8(5) . . ?
 O3 C5 C6 108.5(6) . . ?
 O4 C6 C5 107.9(5) . . ?
 Zn2 I3 Zn2 25.78(9) 5_566 . ?
 I3 Zn2 I3 154.22(9) 5_566 . ?
 Zn2 Zn2 I3 75.62(15) 5_566 . ?
 Zn2 Zn2 I3 78.60(16) 5_566 5_566 ?
 Zn2 Zn2 O5 121.0(3) 5_566 . ?
 Zn2 Zn2 O6 167.1(3) 5_566 . ?
 O5 Zn2 I3 100.40(13) . 5_566 ?
 O5 Zn2 I3 92.86(12) . . ?
 O6 Zn2 I3 96.94(13) . 5_566 ?
 O6 Zn2 I3 108.25(13) . . ?
 O6 Zn2 O5 71.59(16) . . ?
 C7 O5 Zn2 106.6(4) . . ?
 C12 O5 Zn2 120.4(4) . . ?
 C12 O5 C7 112.9(5) . . ?
 C8 O6 Zn2 112.5(4) . . ?
 C9 O6 Zn2 114.3(4) . . ?
 C9 O6 C8 113.1(5) . . ?
 C11 O7 C10 111.5(5) 5_566 . ?
 O5 C7 C8 107.7(5) . . ?
 O6 C8 C7 107.1(5) . . ?
 O6 C9 C10 108.1(5) . . ?
 O7 C10 C9 106.4(5) . . ?
 O7 C11 C12 108.1(5) 5_566 . ?
 O5 C12 C11 108.4(5) . . ?

_olex2_submission_special_instructions  'No special instructions were received'
