Modular and Stepwise Synthesis of a Hybrid Metal-Organic Framework for Efficient Electrocatalytic Oxygen Evolution.
Shen, Jian-Qiang; Liao, Pei-Qin; Zhou, Dong-Dong; He, Chun-Ting; Wu, Jun-Xi; Zhang, Wei-Xiong; Zhang, Jie-Peng; Chen, Xiao-Ming; Journal of the American Chemical Society 139 (2017) 1778–1781; doi:10.1021/jacs.6b12353

data_4125447
_publ_section_title
;
 Modular and Stepwise Synthesis of a Hybrid Metal-Organic Framework for
 Efficient Electrocatalytic Oxygen Evolution.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1778
_journal_page_last               1781
_journal_paper_doi               10.1021/jacs.6b12353
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C84 H52 Co3 Fe6 N6 O41'
_chemical_formula_weight         2313.20
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      cubic
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_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   41.5406(2)
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      1.842
_cell_volume                     71683.4(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean graphite
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.281
_diffrn_reflns_theta_min         1.842
_exptl_absorpt_coefficient_mu    6.323
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.857
_exptl_crystal_description       block
_exptl_crystal_F_000             18608
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0000024(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3686
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0970P)^2^+230.0000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3244
_reflns_number_total             3686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b12353_si_002.cif
_cod_data_source_block           Fe3-Co2
_cod_depositor_comments
'Adding full bibliography for 4125446--4125448.cif.'
_cod_original_cell_volume        71683.4(10)
_cod_database_code               4125447
_shelx_estimated_absorpt_t_min   0.364
_shelx_estimated_absorpt_t_max   0.364
_shelxl_version_number           2013-2
_shelx_res_checksum              10409
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_shelx_fab_checksum              12635