Platinum(II) Diimine Complexes with Halide/Pseudohalide Ligands and Dangling Trialkylamine or Ammonium Groups
Sayandev Chatterjee; Jeanette A. Krause; Kumudu Madduma-Liyanage; William B. Connick; Inorganic Chemistry 51 (2012) 4572–4587; doi:10.1021/ic202462a

data_4328903
_publ_contact_author_address
;     Department of Chemistry
      University of Cincinnati
      Cincinnati, OH 45221
;
_publ_contact_author_email       bill.connick@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_name        'Dr. William B. Connick'
_publ_contact_author_phone       '513 556 0148 '
_publ_section_title
;
 Platinum(II) Diimine Complexes with Halide/Pseudohalide Ligands and
 Dangling Trialkylamine or Ammonium Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4572
_journal_page_last               4587
_journal_paper_doi               10.1021/ic202462a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C30 H36 Cl N5 O2 Pt, 2 (P F6), 0.25(C H4 O)'
_chemical_formula_sum            'C30.25 H37 Cl F12 N5 O2.25 P2 Pt'
_chemical_formula_weight         1027.13
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     Patt
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.300(1)
_cell_angle_beta                 79.461(1)
_cell_angle_gamma                72.667(1)
_cell_formula_units_Z            2
_cell_length_a                   9.2003(6)
_cell_length_b                   13.1174(9)
_cell_length_c                   16.0170(11)
_cell_measurement_reflns_used    8914
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      31.10
_cell_measurement_theta_min      1.41
_cell_volume                     1814.0(2)
_computing_cell_refinement       'Bruker SAINT v7.23A'
_computing_data_collection       'Bruker APEX2 v2.0-2'
_computing_data_reduction        'Bruker SAINT v7.23A'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Platinum 200'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20797
_diffrn_reflns_theta_full        31.10
_diffrn_reflns_theta_max         31.10
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.121
_exptl_absorpt_correction_T_max  0.8214
_exptl_absorpt_correction_T_min  0.6284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 (Sheldrick)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_description       plate
_exptl_crystal_F_000             1009
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.748
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         8883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1195P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                8420
_reflns_number_total             8883
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic202462a_si_003_08.cif
_cod_data_source_block           7
_cod_database_code               4328903