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_4516936
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C14 H19 Cu2 I2 N1 P1 Pt0 S1'
_chemical_formula_sum            'C14 H19 Cu2 I2 N P Pt0.5 S'
_chemical_formula_weight         742.76
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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             2014-11-18T08:44:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                77.262(3)
_cell_angle_beta                 65.786(3)
_cell_angle_gamma                63.262(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3208(16)
_cell_length_b                   10.5678(17)
_cell_length_c                   11.2817(18)
_cell_measurement_reflns_used    9741
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.6397
_cell_measurement_theta_min      2.5168
_cell_measurement_wavelength     0.71073
_cell_volume                     1001.2(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 0.993
_diffrn_measured_fraction_theta_max 0.985
_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      -0.512581E-1
_diffrn_orient_matrix_UB_12      0.76879E-1
_diffrn_orient_matrix_UB_13      -0.559909E-1
_diffrn_orient_matrix_UB_21      -0.280026E-1
_diffrn_orient_matrix_UB_22      0.72396E-1
_diffrn_orient_matrix_UB_23      0.60244E-1
_diffrn_orient_matrix_UB_31      0.100389
_diffrn_orient_matrix_UB_32      0.986203E-2
_diffrn_orient_matrix_UB_33      -0.519611E-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  0.0151
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5509
_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         1.98
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    8.86
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.38
_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    2.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         4142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.16
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.2487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                3782
_reflns_number_total             4142
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ao7b01352_si_001.cif
_cod_data_source_block           mo_harvey_1_39_1_pt_0m
_cod_original_formula_sum        'C14 H19 Cu2 I2 N P Pt0.50 S'
_cod_database_code               4516936