<i>cis</i>-Dibromobis(dimethyl sulfoxide-<i>S</i>)platinum(II) and <i>trans</i>-Bis(dimethyl sulfoxide-<i>S</i>)diiodoplatinum(II)
Lövqvist, K.; Acta Crystallographica Section C 52 (1996) 1921–1924; doi:10.1107/S0108270196003824

data_2005195
_publ_section_title
;
 <i>cis</i>-Dibromobis(dimethyl sulfoxide-<i>S</i>)platinum(II) and
 <i>trans</i>-Bis(dimethyl sulfoxide-<i>S</i>)diiodoplatinum(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1921
_journal_page_last               1924
_journal_paper_doi               10.1107/S0108270196003824
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pt Br2 (C2 H6 O1 S1)2]'
_chemical_formula_moiety         'C4 H12 O2 Br2 Pt S2'
_chemical_formula_sum            'C4 H12 Br2 O2 Pt S2'
_chemical_formula_weight         511.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 108.78(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.959(3)
_cell_length_b                   13.677(8)
_cell_length_c                   9.777(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      13.89
_cell_volume                     1134.2(9)
_computing_cell_refinement       'DETTH (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1989)'
_computing_publication_material  'TEXSAN FINISH'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2980
_diffrn_reflns_reduction_process 'TEXSAN PROCESS'
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    19.79
_exptl_absorpt_correction_T_max  0.176
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_type
'integration (TEXSAN; Molecular Structure Corporation, 1989)'
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.993
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             928.00
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.33
_refine_diff_density_min         -1.33
_refine_ls_extinction_coef       22.4E-7
_refine_ls_extinction_method
'Zachariasen (1963) type 2, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.713
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2092
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0324
_refine_ls_shift/esd_max         0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0413
_reflns_number_observed          2092
_reflns_number_total             2826
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ab1349.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1134.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C4 H12 O2 Br2 Pt S2'
_cod_database_code               2005195