Bis(μ-phenylphosphido-κ^2^<i>P</i>:<i>P</i>)bis{[1,2-(dicyclohexylphosphino)ethane-κ^2^<i>P,P</i>']platinum(I)} dichloride bis(dichloromethane) hexane solvate
Jaska, Cory A.; Lough, Alan J.; Manners, Ian; Acta Crystallographica Section E 60 (2004) m1653–m1655; doi:10.1107/S1600536804025309

data_2204509
_publ_section_title
;Bis(\m-phenylphosphido-\k^2^<i>P</i>:<i>P</i>)bis{[1,2-(dicyclohexylphosphino)ethane-\k^2^<i>P,P</i>']platinum(I)}
 dichloride bis(dichloromethane) hexane solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1653
_journal_page_last               m1655
_journal_paper_doi               10.1107/S1600536804025309
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Pt2 (C6 H6 P)2 (C26 H48 P2)2] Cl2, 2C H2 Cl2, C6 H14'
_chemical_formula_moiety
'C64 H108 P6 Pt2 2+, 2Cl -, 2C H2 Cl2, C6 H14'
_chemical_formula_sum            'C72 H126 Cl6 P6 Pt2'
_chemical_formula_weight         1780.43
_chemical_name_systematic
;
Bis(\m-phenylphosphido-\k^2^P:P)bis{[1,2-(dicyclohexylphosphino)ethane-
\k^2^P,P']platinum(I)} dichloride bis(dichloromethane) hexane solvate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.348(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.2590(9)
_cell_length_b                   13.9810(5)
_cell_length_c                   12.3080(5)
_cell_measurement_reflns_used    14701
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     4048.3(3)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2003)'
_computing_data_reduction        DENZO--SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KapppaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14701
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.806
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.255
_refine_diff_density_min         -1.384
_refine_ls_extinction_coef       0.00110(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0435P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                4223
_reflns_number_total             4810
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6109.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2204509
_cod_database_fobs_code          2204509