<i>trans</i>-Chloro[(<i>E</i>)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]bis(tricyclohexylphosphine)platinum(II)‒<i>trans</i>-chloro[(<i>Z</i>)-1,1,1,4,4,4-hexafluorobut-2-en-2yl]bis(tricyclohexylphosphine)platinum(II) (1/1) at 120 K
Howie, R. Alan; Wardell, James L.; Acta Crystallographica Section E 61 (2005) m1701–m1704; doi:10.1107/S1600536805024220

data_2206740
_publ_section_title
;<i>trans</i>-Chloro[(<i>E</i>)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl]bis(tricyclohexylphosphine)platinum(II)--<i>trans</i>-chloro[(<i>Z</i>)-1,1,1,4,4,4-hexafluorobut-2-en-2yl]bis(tricyclohexylphosphine)platinum(II)
 (1/1) at 120 K
;
_journal_coeditor_code           LH6477
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1701
_journal_page_last               m1704
_journal_paper_doi               10.1107/S1600536805024220
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pt Cl (C4 H F6) (C18 H33 P)2]'
_chemical_formula_moiety         'C40 H67 Cl F6 P2 Pt'
_chemical_formula_sum            'C40 H67 Cl F6 P2 Pt'
_chemical_formula_weight         954.42
_chemical_name_systematic
;
trans-Chloro[(E)-1,1,1,4,4,4-hexafluorobut-2-en-2-
yl]bis(tricyclohexylphosphine)platinum(II)--trans-
chloro[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-
yl]bis(tricyclohexylphosphine)platinum(II) (1/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.2621(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3933(2)
_cell_length_b                   17.5714(3)
_cell_length_c                   17.5270(3)
_cell_measurement_reflns_used    44847
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     4158.45(12)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker--Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53705
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.569
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.983
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9510
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0283P)^2^+5.1608P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                7588
_reflns_number_total             9510
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6477.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206740