Crystal structure of bis[1,3-bis(diphenylphosphanyl)propane-κ2P,P′]platinum(II) dichloride chloroform pentasolvate
Anderson, Bradley G.; Hoyte, Sarah A.; Spencer, John L.; Acta Crystallographica Section E Crystallographic Communications 71 (2015) m37–; doi:10.1107/S205698901500136X

data_2019812
_publ_section_title
;
 Crystal structure of
 bis[1,3-bis(diphenylphosphanyl)propane-\k2P,P&#x2032;]platinum(II)
 dichloride chloroform pentasolvate
;
_journal_coeditor_code           GG2144
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              m37
_journal_paper_doi               10.1107/S205698901500136X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Pt (C27 H26 P2)2] Cl2, 5C H Cl3'
_chemical_formula_moiety         'C54 H52 P4 Pt 2+, 2(Cl -), 5(C H Cl3)'
_chemical_formula_sum            'C59 H57 Cl17 P4 Pt'
_chemical_formula_weight         1687.67
_chemical_name_systematic
;
Bis[1,3-bis(diphenylphosphanyl)propane-\k^2^<i>P</i>,<i>P</i>']platinum(II)
dichloride chloroform pentasolvate
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.2042(9)
_cell_length_b                   15.3120(5)
_cell_length_c                   16.7930(5)
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.43
_cell_volume                     6738.0(4)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            179974
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.605
_diffrn_reflns_theta_min         2.378
_exptl_absorpt_coefficient_mu    2.890
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3352.00
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.974
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         10325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0P)^2^+21.8210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                7580
_reflns_number_total             10325
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2144sup1.cf
_cod_data_source_block           I
_cod_database_code               2019812
_cod_database_fobs_code          2019812