Singly and doubly β-to-β platinum-bridged porphyrin dimers and their reductive eliminations
Jiang, Hua-Wei; Tanaka, Takayuki; Osuka, Atsuhiro; Chem. Sci. 6 (2015) 6102–; doi:10.1039/C5SC02553B

data_1529308
_publ_section_title
;
 Singly and doubly \b-to-\b platinum-bridged porphyrin dimers and their
 reductive eliminations
;
_journal_issue                   11
_journal_name_full               'Chem. Sci.'
_journal_page_first              6102
_journal_paper_doi               10.1039/C5SC02553B
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C104 H118 N8 Pt, 2(C H Cl3)'
_chemical_formula_sum            'C106 H120 Cl6 N8 Pt'
_chemical_formula_weight         1913.89
_chemical_name_systematic        'beta-to-beta Pt(II)-bridged diporphyrin'
_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_method           SHELXL-97
_audit_update_record
;
2015-06-11 deposited with the CCDC.
2015-07-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.1261(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8774(6)
_cell_length_b                   15.8099(5)
_cell_length_c                   30.4880(9)
_cell_measurement_reflns_used    48449
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.33
_cell_measurement_theta_min      3.155
_cell_volume                     9935.8(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1738
_diffrn_reflns_av_sigmaI/netI    0.1118
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            144139
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    4.502
_exptl_absorpt_correction_T_max  0.5516
_exptl_absorpt_correction_T_min  0.1232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; Higashi, T. (1995). Program for 
 Absorption Correction.
 Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3968
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.326
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1259
_refine_ls_number_reflns         18120
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0827P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1632
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                12509
_reflns_number_total             18120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc02553b2.cif
_cod_data_source_block           30910ji
_cod_depositor_comments
'Adding full bibliography for 1529308--1529312.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1529308