<i>cis</i>-Dichloridobis(diethyl sulfide-κ<i>S</i>)platinum(II) at 295 and 150K
Hansson, Christian; Acta Crystallographica Section C 63 (2007) m361–m363; doi:10.1107/S0108270107030417

data_2016121
_publ_section_title
;
 <i>cis</i>-Dichloridobis(diethyl sulfide-\k<i>S</i>)platinum(II) at
 295 and 150K
;
_journal_coeditor_code           SQ3085
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m361
_journal_page_last               m363
_journal_paper_doi               10.1107/S0108270107030417
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pt Cl2 (C4 H10 S)2]'
_chemical_formula_moiety         'C8 H20 Cl2 Pt S2'
_chemical_formula_sum            'C8 H20 Cl2 Pt S2'
_chemical_formula_weight         446.35
_chemical_name_systematic
;
cis-Dichloridobis(diethyl sulfide-\kS)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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.536(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7598(5)
_cell_length_b                   11.1976(5)
_cell_length_c                   12.1559(5)
_cell_measurement_reflns_used    8446
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      2.31
_cell_volume                     1435.00(11)
_computing_cell_refinement
'CrysAlis CCD or RED? (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material
;
CRYSTALS (Betteridge <i>et al.</i>,  2003),
enCIFer (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.926
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14202
_diffrn_reflns_theta_full        29.792
_diffrn_reflns_theta_max         33.10
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.404
_exptl_absorpt_correction_T_max  0.63494
_exptl_absorpt_correction_T_min  0.22199
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis CCD or RED? (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            'Clear yellow'
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.609
_refine_diff_density_min         -1.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         5054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.6066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                4061
_reflns_number_total             5054
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sq3085.cif
_cod_data_source_block           I_150K
_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 'Analytical' changed
to 'analytical' 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 'Analytical'
changed to 'analytical' 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 21/n'
_cod_database_code               2016121
_cod_database_fobs_code          2016121