<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 structures of two polymorphs of <i>cis</i>-dichlorobis(dibenzyl sulfido-κ<i>S</i>)platinum(II) in the temperature range 100‒295K
Hansson, Christian; Lindqvist, Maria; Oskarsson, Åke; Acta Crystallographica Section B 64 (2008) 187–195; doi:10.1107/S0108768108005211

data_2104085
_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 structures of two
 polymorphs of <i>cis</i>-dichlorobis(dibenzyl
 sulfido-\k<i>S</i>)platinum(II) in the temperature range 100--295K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              187
_journal_page_last               195
_journal_paper_doi               10.1107/S0108768108005211
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C28 H28 Cl2 Pt S2'
_chemical_formula_sum            'C28 H28 Cl2 Pt S2'
_chemical_formula_weight         694.61
_chemical_name_systematic
;
cis-dichlorobis(dibenzyl sulphido-\kS)platinum(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.022(10)
_cell_angle_beta                 89.222(8)
_cell_angle_gamma                71.433(8)
_cell_formula_units_Z            2
_cell_length_a                   8.3411(7)
_cell_length_b                   12.2228(11)
_cell_length_c                   15.8547(19)
_cell_measurement_reflns_used    12940
_cell_measurement_temperature    250.0(10)
_cell_measurement_theta_max      32.59
_cell_measurement_theta_min      2.59
_cell_volume                     1421.5(3)
_computing_cell_refinement
'CrysAlis 1.171.29 (Oxford Diffraction, 2006)'
_computing_data_collection
'CrysAlis 1.171.29 (Oxford Diffraction, 2006)'
_computing_data_reduction
'CrysAlis 1.171.29 (Oxford Diffraction, 2006)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2000), MERCURY (Bruno et al., 2002'
_computing_publication_material  'enCIFer version 1.1 (CCDC, 2004)'
_computing_structure_refinement  'SHELXTL 5.1 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL 5.1 (Sheldrick, 1998)'
_diffrn_ambient_temperature      250.0(10)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR3'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12940
_diffrn_reflns_theta_full        25.096
_diffrn_reflns_theta_max         32.59
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.285
_exptl_absorpt_correction_T_max  0.566
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(CrysAlis 1.171.29, Oxford Diffraction, 2006)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.125
_refine_diff_density_max         2.149
_refine_diff_density_min         -1.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         8515
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                6931
_reflns_number_total             8515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ry5016.cif
_cod_data_source_block           abtri250
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Numerical' changed to
'numerical' 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 'Triclinic' changed to 'triclinic'
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 'Numerical'
changed to 'numerical' 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      P-1
_cod_database_code               2104085
_cod_database_fobs_code          2104085