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_4328902
_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 H37 N5 O2 Pt, 2(P F6), C2 H3 N'
_chemical_formula_sum            'C32 H40 F12 N6 O2 P2 Pt'
_chemical_formula_weight         1025.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.174(3)
_cell_length_b                   18.447(3)
_cell_length_c                   12.683(2)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.12
_cell_measurement_theta_min      2.53
_cell_volume                     3784.1(11)
_computing_cell_refinement       'Bruker SAINT v7.34A'
_computing_data_collection       'Bruker APEX2 v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34A'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Sir2004 v1.0'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega 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  0.0805
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45404
_diffrn_reflns_theta_full        31.12
_diffrn_reflns_theta_max         31.12
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    4.823
_exptl_absorpt_correction_T_max  0.8305
_exptl_absorpt_correction_T_min  0.6707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1 (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.857
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 4444 Friedel pairs'
_refine_ls_abs_structure_Flack   0.041(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         9330
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.5577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                8519
_reflns_number_total             9330
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic202462a_si_003_07.cif
_cod_data_source_block           5
_cod_original_cell_volume        3784.1(12)
_cod_database_code               4328902