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_1529312
_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
'C105.45 H110.34 N10 Zn2, C H Cl3, 0.554(C H3)'
_chemical_formula_sum            'C107 H113 Cl3 N10 Zn2'
_chemical_formula_weight         1776.20
_chemical_name_systematic
;
2-2-directly-linked Zn(II) diporphyrin
;
_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
_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                 113.582(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.530(10)
_cell_length_b                   8.731(2)
_cell_length_c                   36.552(13)
_cell_measurement_reflns_used    2390
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      31.4
_cell_volume                     9222(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 5.8140
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            28669
_diffrn_reflns_theta_full        65.99
_diffrn_reflns_theta_max         65.99
_diffrn_reflns_theta_min         6.61
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_T_max  0.9639
_exptl_absorpt_correction_T_min  0.6544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3744
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         7874
_refine_ls_number_restraints     303
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0553
_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^)+(0.1030P)^2^+8.7305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1642
_reflns_number_gt                5876
_reflns_number_total             7874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc02553b2.cif
_cod_data_source_block           150409ji
_cod_depositor_comments
'Adding full bibliography for 1529308--1529312.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1529312