<i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i> = halogen, <i>L</i> = neutral ligand); the crystal structure of <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the pressure dependence of its unit-cell dimensions
Hansson, Christian; Carlson, Stefan; Giveen, Deborah; Johansson, Maria; Yong, Shen; Oskarsson, Åke; Acta Crystallographica Section B 62 (2006) 474–479; doi:10.1107/S0108768106004629

data_2100487
_publ_section_title
;
 <i>Cis</i>/<i>trans</i> isomers of Pt<i>X</i>~2~<i>L</i>~2~ (<i>X</i>
 = halogen, <i>L</i> = neutral ligand); the crystal structure of
 <i>trans</i>-dichlorobis(dimethyl sulfide)platinum(II) and the
 pressure dependence of its unit-cell dimensions
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              474
_journal_page_last               479
_journal_paper_doi               10.1107/S0108768106004629
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C4 H12 Cl2 Pt S2'
_chemical_formula_sum            'C4 H12 Cl2 Pt S2'
_chemical_formula_weight         390.25
_chemical_name_systematic
;
 trans-dichlorodi(dimethylsulphide)platinum(II)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.747(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4637(13)
_cell_length_b                   6.0176(10)
_cell_length_c                   10.1812(16)
_cell_measurement_reflns_used    2881
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.75
_cell_measurement_theta_min      2.78
_cell_volume                     499.08(14)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_structure_refinement  'SHELXL ver 5.10 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS ver 5.10 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5797
_diffrn_reflns_theta_full        30.084
_diffrn_reflns_theta_max         31.75
_diffrn_reflns_theta_min         2.78
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    14.937
_exptl_absorpt_correction_T_max  0.320937
_exptl_absorpt_correction_T_min  0.111086
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.782
_refine_diff_density_min         -2.619
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         1553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                1018
_reflns_number_total             1553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ry5001.cif
_cod_data_source_block           trans-PtCl2dms2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2~1~/n
_cod_database_code               2100487