<i>cis</i>-(<i>R</i>,<i>S</i>)-Bis(benzyl methyl sulfoxide)dichloroplatinum(II)
Ebbighausen, J.; Farrell, N.; Lövqvist, K.; Oskarsson, Å.; Acta Crystallographica Section C 52 (1996) 1091–1093; doi:10.1107/S0108270195015733

data_2004821
_publ_contact_author
;
\%Ake Oskarsson
Inorganic Chemistry 1
Chemical Center
Post office box 124
S-221 00 Lund
Sweden
;
_publ_section_title
;
 <i>cis</i>-(<i>R</i>,<i>S</i>)-Bis(benzyl methyl
 sulfoxide)dichloroplatinum(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1091
_journal_page_last               1093
_journal_paper_doi               10.1107/S0108270195015733
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Pt Cl2 (C8 H10 O S)2]'
_chemical_formula_moiety         'C16 H20 Cl2 O2 Pt S2'
_chemical_formula_sum            'C16 H20 Cl2 O2 Pt S2'
_chemical_formula_weight         574.439
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 92.304(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4502(9)
_cell_length_b                   12.616(2)
_cell_length_c                   18.219(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    295
_cell_measurement_theta_max      24.7
_cell_measurement_theta_min      8.8
_cell_volume                     1940.7(5)
_computing_cell_refinement       'SET-4 (CAD-4 version) (ENRAF-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (ENRAF-Nonius, 1989)'
_computing_data_reduction
'TEXSAN: PROCESS (Molecular Structure Corporation, 1985)'
_computing_publication_material  'TEXSAN: FINISH'
_computing_structure_refinement  'TEXSAN: LS'
_computing_structure_solution    'MITHRIL (direct methods) (Gilmore, 1983)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       CAD4
_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  0.037
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6055
_diffrn_reflns_reduction_process PROCESS(TEXSAN)
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        -0.90
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.794
_exptl_absorpt_correction_T_max  0.436
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_type   'numerical integration'
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096.00
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.91
_refine_diff_density_min         -2.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.776
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3574
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0529
_refine_ls_shift/esd_max         0.0495
_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         0.0521
_reflns_number_observed          3574
_reflns_number_total             5895
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            ab1300.cif
_cod_data_source_block           cisPtCl2(MeBzSO)2
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-02-13

 Splitting atom site disorder group 'A' into 3 disorder groups '1', '2' and '3'.
 Atoms 'C20', 'C21', 'C22', 'C23', 'C24', 'C25', 'H21', 'H22', 'H23', 'H24',
 'H25' were marked as belonging to the disorder group '1', atoms 'C30', 'C31',
 'C32', 'C33', 'C34', 'C35', 'H31', 'H32', 'H33', 'H34', 'H35' were marked as
 belonging to the disorder group '2' and atoms 'C40', 'C41', 'C42', 'C43',
 'C44', 'C45', 'H41', 'H42', 'H43', 'H44', 'H45' were marked as belonging to
 the disorder group '3'.

 Antanas Vaitkus,
 2017-02-13

 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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        1940.7(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004821