Effects of the Intramolecular NH...S Hydrogen Bond in Mononuclear Platinum(II) and Palladium(II) Complexes with 2,2'-Bipyridine and Benzenethiol Derivatives
Masahiro Kato; Taka-aki Okamura; Hitoshi Yamamoto; Norikazu Ueyama; Inorganic Chemistry 44 (2005) 1966–1972; doi:10.1021/ic0490167

data_4301009
_publ_section_title
;

Effects of the Intramolecular NH...S Hydrogen Bond in Mononuclear

Platinum(II) and Palladium(II) Complexes with 2,2'-Bipyridine and

Benzenethiol Derivatives

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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1966
_journal_page_last               1972
_journal_paper_doi               10.1021/ic0490167
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C62 H48 N4 O2 Pt S2, 2(C3 H6 O), O'
_chemical_formula_sum            'C68 H62 N4 O5 Pt S2'
_chemical_formula_weight         1274.43
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Wed Jun  23 15:14:45 2004'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.624(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.522(4)
_cell_length_b                   19.518(5)
_cell_length_c                   17.644(3)
_cell_measurement_reflns_used    9559
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5662(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_sigmaI/netI    0.1610
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38006
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.609
_exptl_absorpt_correction_T_max  0.677
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.667
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         12686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0020P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                7214
_reflns_number_total             12686
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic0490167si20040722_042703.cif
_cod_data_source_block           shelxl
_cod_database_code               4301009