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_4516931
_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_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C30 H44 Cu2 I2 P2 Pt1 S2'
_chemical_formula_sum            'C30 H44 Cu2 I2 P2 Pt S2'
_chemical_formula_weight         1106.68
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2014-12-03T15:46:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.058(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5855(9)
_cell_length_b                   13.7576(14)
_cell_length_c                   11.9138(9)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.6255
_cell_measurement_theta_min      2.3542
_cell_measurement_wavelength     0.71073
_cell_volume                     1772.1(3)
_computing_cell_refinement       'SAINT V8.27B integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      0.563154E-1
_diffrn_orient_matrix_UB_12      0.395915E-1
_diffrn_orient_matrix_UB_13      -0.286424E-1
_diffrn_orient_matrix_UB_21      -0.637978E-1
_diffrn_orient_matrix_UB_22      0.502716E-3
_diffrn_orient_matrix_UB_23      -0.829993E-1
_diffrn_orient_matrix_UB_31      -0.360674E-1
_diffrn_orient_matrix_UB_32      0.609287E-1
_diffrn_orient_matrix_UB_33      0.192967E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9841
_diffrn_reflns_reduction_process
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.64
_diffrn_reflns_theta_min         1.88
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    7.096
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.341
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.234
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.11
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         6181
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.476
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0129P)^2^+1.3225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                5650
_reflns_number_total             6181
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ao7b01352_si_002.cif
_cod_data_source_block           mo_hravey_fj_2_47_2_0m
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4516931