<i>Cis</i>‒<i>trans</i> isomerism in a square-planar platinum(II) complex bearing bulky fluorinated phosphane ligands
Bernès, Sylvain; Meléndez, Francisco J.; Torrens, Hugo; Acta Crystallographica Section C 72 (2016) 268–273; doi:10.1107/S2053229616003132

data_2020496
_publ_section_title
;
 <i>Cis</i>--<i>trans</i> isomerism in a square-planar platinum(II)
 complex bearing bulky fluorinated phosphane ligands
;
_journal_coeditor_code           LY3024
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              268
_journal_page_last               273
_journal_paper_doi               10.1107/S2053229616003132
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Pt (C6 H F4 S)2 (C18 H10 F5 P1)2]'
_chemical_formula_moiety         'C48 H22 F18 P2 Pt S2'
_chemical_formula_sum            'C48 H22 F18 P2 Pt S2'
_chemical_formula_weight         1261.80
_chemical_name_systematic
Bis[(pentafluorophenyl)diphenylphosphane-\k<i>P</i>]bis(2,3,5,6-tetrafluorophenylthiolato-\k<i>S</i>)platinum(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   22.6059(18)
_cell_measurement_reflns_used    84
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      13.02
_cell_measurement_theta_min      3.39
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_computing_cell_refinement
;
XSCANS (Bruker, 1997)
;
_computing_data_collection
;
XSCANS (Bruker, 1997)
;
_computing_data_reduction
;
XSCANS (Bruker, 1997)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            10953
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.002
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.403
_exptl_absorpt_correction_T_max  0.33884
_exptl_absorpt_correction_T_min  0.20029
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(XSCANS; Bruker, 1997)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_description       plate
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.730
_refine_diff_density_min         -2.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     640
_refine_ls_number_reflns         7858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0758P)^2^+28.3359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                4829
_reflns_number_total             7858
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ly3024sup1.cif
_cod_data_source_block           cis
_cod_original_cell_volume        8974.7(17)
_cod_database_code               2020496
_shelx_hkl_checksum              14022
_shelx_res_checksum              91224
_cod_database_fobs_code 2020496