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_1529310
_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
'C139.38 H155 N8 Ni2 Pt2, 7.3(C H Cl3), 0.63(C H3), 5.45(H)'
_chemical_formula_sum            'C147.31 H169.64 Cl21.9 N8 Ni2 Pt2'
_chemical_formula_weight         3336.17
_chemical_name_systematic
;
2-2, 18-18-doubly Pt(II)-bridged Ni(II) diporphyrin
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                86.76(2)
_cell_angle_beta                 81.40(2)
_cell_angle_gamma                67.434(11)
_cell_formula_units_Z            2
_cell_length_a                   19.4832(10)
_cell_length_b                   20.2466(16)
_cell_length_c                   21.267(3)
_cell_measurement_reflns_used    8191
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      25.8
_cell_volume                     7659.8(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            94058
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         66.00
_diffrn_reflns_theta_min         6.55
_exptl_absorpt_coefficient_mu    7.512
_exptl_absorpt_correction_T_max  0.5204
_exptl_absorpt_correction_T_min  0.2115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3387
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.302
_refine_diff_density_min         -2.170
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1817
_refine_ls_number_reflns         25907
_refine_ls_number_restraints     425
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+170.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                25068
_reflns_number_total             25907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc02553b2.cif
_cod_data_source_block           40702t
_cod_depositor_comments
'Adding full bibliography for 1529308--1529312.cif.'
_cod_original_cell_volume        7659.6(12)
_cod_original_formula_sum        'C147.31 H169.64 Cl21.90 N8 Ni2 Pt2'
_cod_database_code               1529310