Bis(triethylsulfonium) Tetraiodocadmate(II)
Bengtsson-Kloo, L.; Berglund, J.; Stegemann, H.; Svensson, C.; Svensson, P. H.; Acta Crystallographica Section C 52 (1996) 3045–3047; doi:10.1107/S0108270196006956

data_2005777
_publ_contact_author
;
 Dr. L. Bengtsson-Kloo
 Department of Chemistry
 Lund University
 P.O.124
 S - 22100 Lund
 Sweden
;
_publ_section_title
;
 Bis(triethylsulfonium) Tetraiodocadmate(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3045
_journal_page_last               3047
_journal_paper_doi               10.1107/S0108270196006956
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C6 H15 S)2 [Cd I4]'
_chemical_formula_moiety         '[(C2 H5)3 S 1+]2, Cd I4 2-'
_chemical_formula_sum            'C12 H30 Cd I4 S2'
_chemical_formula_weight         858.53
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.885(1)
_cell_length_b                   13.885(1)
_cell_length_c                   26.207(3)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    295
_cell_measurement_theta_max      38.00
_cell_measurement_theta_min      5.00
_cell_volume                     5052.5(8)
_computing_cell_refinement       LATCON
_computing_data_collection       'local diffractometer control'
_computing_data_reduction
'TEXSAN: PREPROCESS, PROCESS (Molecular Structure Corporation, 1993)'
_computing_publication_material  'TEXSAN: FINISH'
_computing_structure_refinement  'TEXSAN: LS'
_computing_structure_solution    'TEXSAN: MITHRIL'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       Huber
_diffrn_measurement_method       '\w scans with profile analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2503
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.854
_exptl_absorpt_correction_T_max  0.438
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Coppens numerical'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.257
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'tetragonal bipyramid'
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.85
_refine_ls_extinction_coef       0.22E-7(9)
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.702
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    7
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1329
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0486
_refine_ls_shift/esd_max         0.08
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0525
_reflns_number_observed          1329
_reflns_number_total             2303
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            jz1124.cif
_cod_data_source_block           CdI4
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5052.0(10)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'Cd I4 S2 C12 H30'
_cod_database_code               2005777