Synthesis and Structural Characterization of Some New Porphyrin-Fullerene Dyads and Their Application in Photoinduced H2 Evolution
Li-Cheng Song; Xu-Feng Liu; Zhao-Jun Xie; Fei-Xian Luo; Hai-Bin Song; Inorganic Chemistry 50 (2011) 11162–11172; doi:10.1021/ic201713x

data_4326729
_publ_section_title
;
 Synthesis and Structural Characterization of Some New Porphyrin-Fullerene
 Dyads and Their Application in Photoinduced H2 Evolution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11162
_journal_page_last               11172
_journal_paper_doi               10.1021/ic201713x
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C114 H37 N5 O3 Zn'
_chemical_formula_weight         1589.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
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_cell_angle_beta                 95.790(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.499(15)
_cell_length_b                   13.855(8)
_cell_length_c                   27.354(17)
_cell_measurement_temperature    113(2)
_cell_volume                     8483(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1250
_diffrn_reflns_av_sigmaI/netI    0.1091
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            61868
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.9399
_exptl_absorpt_correction_T_min  0.0619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Crystalclear
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          18.00
_exptl_crystal_size_mid          0.18
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.746
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         14237
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1684
_refine_ls_R_factor_gt           0.1358
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3272
_refine_ls_wR_factor_ref         0.3522
_reflns_number_gt                10123
_reflns_number_total             14936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201713x_si_001_2.cif
_cod_data_source_block           3
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_cod_database_code               4326729