A supramolecular photocatalyst composed of a polyoxometalate and a photosensitizing water-soluble porphyrin diacid for the oxidation of organic substrates in water
Ishizuka, Tomoya; Ohkawa, Shumpei; Ochiai, Hidemi; Hashimoto, Muneaki; Ohkubo, Kei; Kotani, Hiroaki; Sadakane, Masahiro; Fukuzumi, Shunichi; Kojima, Takahiko; Green Chemistry 20 (2018) 1975–; doi:10.1039/C8GC00295A

data_7230380
_publ_section_title
;
 A supramolecular photocatalyst composed of a polyoxometalate and a
 photosensitizing water-soluble porphyrin diacid for the oxidation of
 organic substrates in water
;
_journal_issue                   9
_journal_name_full               'Green Chemistry'
_journal_page_first              1975
_journal_paper_doi               10.1039/C8GC00295A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C116 H88 Cl6 N8'
_chemical_formula_weight         1806.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-26 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.762(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.317(9)
_cell_length_b                   23.984(4)
_cell_length_c                   28.932(7)
_cell_measurement_reflns_used    4529
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      48.9
_cell_measurement_theta_min      4.62
_cell_volume                     26598(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'APEX2 v2009.11-0'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0950
_diffrn_reflns_av_unetI/netI     0.1173
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            75266
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.661
_diffrn_reflns_theta_min         1.001
_exptl_absorpt_coefficient_mu    0.169
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.902
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             7536
_exptl_crystal_size_max          1.200
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.428
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1220
_refine_ls_number_reflns         30916
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1566
_refine_ls_R_factor_gt           0.1110
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1918P)^2^+24.7921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3221
_refine_ls_wR_factor_ref         0.3485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17702
_reflns_number_total             30916
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8gc00295a2.cif
_cod_data_source_block           Okawa16
_cod_depositor_comments          'Adding full bibliography for 7230380.cif.'
_cod_database_code               7230380
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              13648
_shelx_hkl_checksum              93948