An Outer-Sphere Two-Electron Platinum Reagent
Hershel Jude; Jeanette A. Krause Bauer; William B. Connick; Journal of the American Chemical Society 125 (2003) 3446–3447; doi:10.1021/ja034003y

data_4113590
_publ_contact_author_address
;     Department of Chemistry
      University of Cincinnati
      Cincinnati, OH 45221-0172 USA
;
_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
;
 An Outer-Sphere Two-Electron Platinum Reagent
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3446
_journal_page_last               3447
_journal_paper_doi               10.1021/ja034003y
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C33 H40 N5 Pt, Cl3, 4H2O'
_chemical_formula_sum            'C33 H48 Cl3 N5 O4 Pt'
_chemical_formula_weight         880.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.5510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.5863(17)
_cell_length_b                   15.7557(11)
_cell_length_c                   10.2636(7)
_cell_measurement_reflns_used    6114
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.37
_cell_volume                     3812.7(5)
_computing_cell_refinement       'SAINT v6.02A'
_computing_data_collection       'SMART v5.622'
_computing_data_reduction        'SAINT v6.02A'
_computing_molecular_graphics    'SHELXTL v6.1'
_computing_publication_material  'SHELXTL v6.1'
_computing_structure_refinement  'SHELXTL v6.1'
_computing_structure_solution    'SHELXTL v6.1'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SMART 1K CCD Platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            37844
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.931
_exptl_absorpt_correction_T_max  0.7983
_exptl_absorpt_correction_T_min  0.3166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       plate
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.441
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0658P)^2^+21.0649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                6615
_reflns_number_total             7793
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja034003ysi20030217_085702.cif
_cod_data_source_block           2
_cod_database_code               4113590