Hexakis(dimethyl sulfoxide-κ<i>O</i>)zinc(II) polyiodide
Garzón-Tovar, Luis; Duarte-Ruiz, Álvaro; Fanwick, Phillip E.; Acta Crystallographica Section E 69 (2013) m618–; doi:10.1107/S1600536813028377

data_2238718
_publ_section_title
;
 Hexakis(dimethyl sulfoxide-\k<i>O</i>)zinc(II) polyiodide
;
_journal_coeditor_code           FJ2643
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m618
_journal_paper_doi               10.1107/S1600536813028377
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn (C2 H6 O S)6] I4'
_chemical_formula_moiety         'C12 H36 O6 S6 Zn1 2+, I4 2-'
_chemical_formula_sum            'C12 H36 I4 O6 S6 Zn'
_chemical_formula_weight         1041.79
_chemical_name_systematic
;
Hexakis(dimethyl sulfoxide-\k<i>O</i>)zinc(II) polyiodide
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   11.8399(7)
_cell_length_b                   11.8399(7)
_cell_length_c                   19.7110(12)
_cell_measurement_reflns_used    3127
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     2393.0(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.9700
_diffrn_measured_fraction_theta_max 0.9700
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3127
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.056
_exptl_absorpt_correction_T_max  0.1323
_exptl_absorpt_correction_T_min  0.1262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            1orange
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1482
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.00
_refine_diff_density_min         -1.23
_refine_ls_extinction_coef       0.30E-02
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[\s^2^(Fo^2^)+(0.0000P)^2^+55.1589P] where P=(Fo^2^+2Fc^2^)/3 '
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.090
_refine_ls_wR_factor_ref         0.104
_reflns_number_gt                1251
_reflns_number_total             1512
_reflns_threshold_expression     >2.0\s(I)
_cod_data_source_file            fj2643.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C12 H36 I4 O6 S6 Zn1'
_cod_database_code               2238718