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_1529309
_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         'C106 H120 N8 O2 Pt Zn2, 3(C H Cl3), 2(C O)'
_chemical_formula_sum            'C111 H123 Cl9 N8 O4 Pt Zn2'
_chemical_formula_weight         2278.05
_chemical_name_systematic
;
beta-to-beta Pt(II)-bridged Zn(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                63.3696(7)
_cell_angle_beta                 78.2695(7)
_cell_angle_gamma                71.6398(7)
_cell_formula_units_Z            2
_cell_length_a                   14.8426(3)
_cell_length_b                   20.1100(4)
_cell_length_c                   21.2677(4)
_cell_measurement_reflns_used    49345
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      3.15
_cell_volume                     5371.33(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            58994
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    5.392
_exptl_absorpt_correction_T_max  0.6147
_exptl_absorpt_correction_T_min  0.4119
_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    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.480
_refine_diff_density_min         -2.311
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         17867
_refine_ls_number_restraints     188
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+19.7540P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2363
_reflns_number_gt                13911
_reflns_number_total             17867
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc02553b2.cif
_cod_data_source_block           30219ji
_cod_depositor_comments
'Adding full bibliography for 1529308--1529312.cif.'
_cod_original_cell_volume        5371.33(18)
_cod_database_code               1529309