Assembly of a Metalloporphyrin-Polyoxometalate Hybrid Material for Highly Efficient Activation of Molecular Oxygen.
Zhu, Shu-Lan; Xu, Xuan; Ou, Sha; Zhao, Min; He, Wei-Long; Wu, Chuan-De; Inorganic chemistry 55 (2016) 7295–7300; doi:10.1021/acs.inorgchem.6b00971

data_4348104
_publ_section_title
;
 Assembly of a Metalloporphyrin-Polyoxometalate Hybrid Material for Highly
 Efficient Activation of Molecular Oxygen.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7295
_journal_page_last               7300
_journal_paper_doi               10.1021/acs.inorgchem.6b00971
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'Co6 Gd4 H158 O191 P4 W30'
_chemical_formula_weight         9837.22
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.088(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   46.1852(18)
_cell_length_b                   16.1722(5)
_cell_length_c                   21.9613(7)
_cell_measurement_reflns_used    45420
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.87
_cell_volume                     16240.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_sigmaI/netI    0.0810
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52237
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.87
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    23.527
_exptl_absorpt_correction_T_max  0.075
_exptl_absorpt_correction_T_min  0.004
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    4.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             17536
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         5.639
_refine_diff_density_min         -2.366
_refine_diff_density_rms         0.635
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         14384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.282
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0885
_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^)+(0.0813P)^2^+19.3220P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2226
_reflns_number_gt                9644
_reflns_number_total             14384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00971_si_002.cif
_cod_data_source_block           {Gd4Co6P4W30}
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4348104