<i>trans</i>-Di-μ-chloro-bis[chloro(trimethylphosphine-<i>P</i>)platinum(II)]
Boag, N. M.; Ravetz, M. S.; Acta Crystallographica Section C 52 (1996) 1942–1943; doi:10.1107/S0108270196004301

data_2005224
_publ_section_title
<i>trans</i>-Di-\m-chloro-bis[chloro(trimethylphosphine-<i>P</i>)platinum(II)]
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1942
_journal_page_last               1943
_journal_paper_doi               10.1107/S0108270196004301
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C10.53 H2.63 Cl20.76 P9.06 Pt57.02'
_chemical_formula_iupac          '[Pt2 Cl4 (C3 H9 P1)2]'
_chemical_formula_moiety         'C6 H18 Cl4 P2 Pt2'
_chemical_formula_structural     '[Pt P (CH3)3 Cl2]2'
_chemical_formula_sum            'C6 H18 Cl4 P2 Pt2'
_chemical_formula_weight         684.12
_chemical_name_systematic
;
 trans-Di-mu-chloro-dichlorobis(trimethylphosphine)diplatinum(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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 105.36(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.594(1)
_cell_length_b                   10.763(2)
_cell_length_c                   11.649(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      15
_cell_volume                     797.2(2)
_computing_cell_refinement       'P3 software'
_computing_data_collection       'P3 software'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1987)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
'Nicolet R3m/V diffractometer with locally modified \y box'
_diffrn_measurement_method       'profile data from \q/2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2668
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    18.367
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type
'semi-empirical via \y scan (SHELXTL-Plus; Sheldrick, 1987)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.85
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rhombohedral block'
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.14
_refine_diff_density_min         -1.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_obs          0.0426
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0618P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1131
_refine_ls_wR_factor_obs         0.1014
_reflns_number_observed          1479
_reflns_number_total             1936
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            bm1079.cif
_cod_data_source_block           meg3a
_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 

2017-04-22
The formula was fixed because it was unconsistent with the given
Z value.                 miguel
;
_cod_original_formula_sum            'C3 H9 Cl2 P Pt'
_cod_original_formula_moiety         'C3 H9 Cl2 P Pt'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005224