New Partially Oxidized 1-D Platinum Chain Complexes Consisting of Carboxylate-Bridged cis-Diammineplatinum Dimer Cations
Ken Sakai; Eri Ishigami; Yosuke Konno; Takashi Kajiwara; Tasuku Ito; Journal of the American Chemical Society 124 (2002) 12088–12089; doi:10.1021/ja0275461

data_4115199
_publ_contact_author
;
    Dr Ken Sakai
    Department of Applied Chemistry
    Faculty of Science
    Science University of Tokyo
    Kagurazaka 1-3, Shinjuku-ku
    Tokyo 162-8601, Japan
;
_publ_contact_author_email       ksakai@ch.kagu.tus.ac.jp
_publ_contact_author_fax         '81 3 3260 4670'
_publ_contact_author_phone       '81 3 3260 4670'
_publ_section_title
;
 New Partially Oxidized 1-D Platinum Chain Complexes Consisting of
 Carboxylate-Bridged cis-Diammineplatinum Dimer Cations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12088
_journal_page_last               12089
_journal_paper_doi               10.1021/ja0275461
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C4 H18 N4 O4 Pt2, 2.39(N O3), 1.75(H2 O)'
_chemical_formula_sum            'C4 H21.5 N6.39 O12.92 Pt2'
_chemical_formula_weight         756.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             02/04/30
_audit_creation_method           'SHELXL97-2 (Sheldrick, 1997)'
_audit_update_record
;
2002-06-27     text and data added by Ken Sakai
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.410(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.8930(13)
_cell_length_b                   33.172(4)
_cell_length_c                   11.4474(15)
_cell_measurement_reflns_used    4356
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.19
_cell_volume                     3668.9(8)
_computing_cell_refinement       'SMART & SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
SHELXTL (Bruker, 1998), TEXSAN (Molecular Structure Corporation, Rigaku 
Corporation, 1998) & KENX (Sakai, 2001)
;
_computing_publication_material  'SHELXL97-2 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16706
_diffrn_reflns_theta_full        23.34
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%
;
103 reflections were remeasured after the data collection which showed no
decay in the period.
;
_exptl_absorpt_coefficient_mu    15.308
_exptl_absorpt_correction_T_max  0.422215
_exptl_absorpt_correction_T_min  0.204996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.738
_exptl_crystal_description       needle
_exptl_crystal_F_000             2797
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.972
_refine_diff_density_min         -1.437
_refine_diff_density_rms         0.251
_refine_ls_extinction_coef       0.000019(14)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5284
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0483P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                3178
_reflns_number_total             5284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0275461_s3_1.cif
_cod_data_source_block           complex3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4115199