The <i>trans</i>-Bis(<i>p</i>-thioetherphenylacetynyl)bis(phosphine)platinum(II) Ligands: A Step towards Predictability and Crystal Design.
Juvenal, Frank; Bonnot, Antoine; Fortin, Daniel; Harvey, Pierre D.; ACS omega 2 (2017) 7433–7443; doi:10.1021/acsomega.7b01352

data_4516934
_publ_section_title
;
 The
 <i>trans</i>-Bis(<i>p</i>-thioetherphenylacetynyl)bis(phosphine)platinum(II)
 Ligands: A Step towards Predictability and Crystal Design.
;
_journal_issue                   10
_journal_name_full               'ACS omega'
_journal_page_first              7433
_journal_page_last               7443
_journal_paper_doi               10.1021/acsomega.7b01352
_journal_volume                  2
_journal_year                    2017
_chemical_formula_sum            'C30 H44 P2 Pt S2'
_chemical_formula_weight         725.80
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.149(15)
_cell_angle_beta                 102.160(9)
_cell_angle_gamma                116.678(11)
_cell_formula_units_Z            1
_cell_length_a                   8.724(4)
_cell_length_b                   9.467(5)
_cell_length_c                   11.201(5)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      26.6109
_cell_measurement_theta_min      2.6407
_cell_volume                     777.9(7)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.0'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4314
_diffrn_reflns_theta_full        26.68
_diffrn_reflns_theta_max         26.68
_diffrn_reflns_theta_min         1.93
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    4.764
_exptl_absorpt_correction_T_max  0.29
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.603
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.285(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         4314
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0149
_refine_ls_R_factor_gt           0.0149
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.4899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0381
_refine_ls_wR_factor_ref         0.0381
_reflns_number_gt                4314
_reflns_number_total             4314
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ao7b01352_si_007.cif
_cod_data_source_block           I
_cod_original_cell_volume        777.9(6)
_cod_database_code               4516934