[Bis(diphenylphosphino)methane][1,3-bis(diphenylphosphino)propane]platinum(II) dibromide
Günes̨, Bi̇lal; Nergi̇z , Emel; i̇de, Semra; s̨ahi̇n, Ertan; İri̇s̨li̇, Sevi̇l; Acta Crystallographica Section C 57 (2001) 1282–1284; doi:10.1107/S0108270101014159

data_2012305
_publ_section_title
;[Bis(diphenylphosphino)methane][1,3-bis(diphenylphosphino)propane]platinum(II)
 dibromide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1282
_journal_page_last               1284
_journal_paper_doi               10.1107/S0108270101014159
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Pt (C25 H22 P2) (C27 H26 P2)] Br2'
_chemical_formula_moiety         'C52 H48 P4 Pt 2+, 2Br -'
_chemical_formula_sum            'C52 H48 Br2 P4 Pt'
_chemical_formula_weight         1151.69
_chemical_name_systematic
;
 (Bis(diphenylphosphino)methane)-(1,3-bis(diphenylphosphino)propane)
-platinum(II) dibromide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                104.059(9)
_cell_angle_beta                 96.781(9)
_cell_angle_gamma                114.310(10)
_cell_formula_units_Z            2
_cell_length_a                   12.534(2)
_cell_length_b                   13.044(2)
_cell_length_c                   17.633(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.97
_cell_measurement_theta_min      9.94
_cell_volume                     2469.8(7)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'CAD-4 EXPRESS'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .146
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10023
_diffrn_reflns_theta_full        26.29
_diffrn_reflns_theta_max         26.29
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        'random variation +-0.8'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.621
_exptl_absorpt_correction_T_max  .99
_exptl_absorpt_correction_T_min  .80
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .04
_refine_diff_density_max         2.14
_refine_diff_density_min         -.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.278
_refine_ls_R_factor_all          .0963
_refine_ls_R_factor_gt           .0448
_refine_ls_shift/su_max          .007
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.080P)^2^+0.929P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1544
_reflns_number_gt                7119
_reflns_number_total             10023
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1466.cif
_cod_data_source_block           I
_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.

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2469.8(6)
_cod_database_code               2012305
_cod_database_fobs_code          2012305