<i>cis</i>-[1,3-Bis(diphenylphosphino)propane]dibromoplatinum(II)
Morgan, Joy L.; Robinson, Brian H.; Simpson, Jim; Acta Crystallographica Section E 58 (2002) m504–m506; doi:10.1107/S1600536802015428

data_2201233
_publ_section_title
;
 <i>cis</i>-[1,3-Bis(diphenylphosphino)propane]dibromoplatinum(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m504
_journal_page_last               m506
_journal_paper_doi               10.1107/S1600536802015428
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Pt Br2 (C27 H26 P2)]'
_chemical_formula_moiety         'C27 H26 Br2 P2 Pt'
_chemical_formula_sum            'C27 H26 Br2 P2 Pt'
_chemical_formula_weight         767.33
_chemical_name_systematic
;
cis-[1,3-Bis(diphenylphosphino)propane]dibromoplatinum(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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.272(3)
_cell_angle_beta                 80.296(4)
_cell_angle_gamma                73.540(3)
_cell_formula_units_Z            2
_cell_length_a                   8.709(2)
_cell_length_b                   10.760(3)
_cell_length_c                   14.429(4)
_cell_measurement_reflns_used    5652
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      52.7
_cell_measurement_theta_min      4.9
_cell_volume                     1277.9(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) and TITAN2000)'
_computing_structure_solution
'SHELXS97 (Sheldrick, 1997) and TITAN2000 (Hunter & Simpson, 1999)'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       'Area-detector \w scans'
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15666
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.756
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Bruker 1997)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.38
_refine_diff_density_min         -4.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5118
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.23
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0571P)^2^+9.6036P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.112
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                4792
_reflns_number_total             5118
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ac6013.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        1278.0(6)
_cod_database_code               2201233
_cod_database_fobs_code          2201233