Pt(II)- and Pt(IV)-Bridged Cofacial Diporphyrins via Carbon-Transition Metal σ-Bonds
Shigeru Yamaguchi; Taisuke Katoh; Hiroshi Shinokubo; Atsuhiro Osuka; Journal of the American Chemical Society 130 (2008) 14440–14441; doi:10.1021/ja8066385

data_4108626
_publ_section_title
;
 Pt(II)- and Pt(IV)-Bridged Cofacial Diporphyrins via Carbon-Transition
 Metal \s-Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14440
_journal_page_last               14441
_journal_paper_doi               10.1021/ja8066385
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C166 H184 N12 Ni2 Pt'
_chemical_formula_weight         2659.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 111.967(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   35.482(5)
_cell_length_b                   27.205(5)
_cell_length_c                   17.098(5)
_cell_measurement_reflns_used    7656
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.52
_cell_volume                     15306(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46944
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         0.97
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.8888
_exptl_absorpt_correction_T_min  0.7943
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       prism
_exptl_crystal_F_000             5592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.302
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         17454
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                15120
_reflns_number_total             17454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8066385_si_004.cif
_cod_data_source_block           71024yamaguchi
_cod_database_code               4108626