Optimized trimetallic benzotriazole-5-carboxylate MOFs with coordinately unsaturated active sites as an efficient electrocatalyst for the oxygen evolution reaction.
Yuan, Jian-Tao; Hou, Juan-Juan; Liu, Xue-Li; Feng, Ya-Ru; Zhang, Xian-Ming; Dalton transactions (Cambridge, England : 2003) 49 (2020) 750–756; doi:10.1039/c9dt04295d

data_7703081
_publ_section_title
;
 Optimized trimetallic benzotriazole-5-carboxylate MOFs with coordinately
 unsaturated active sites as an efficient electrocatalyst for the oxygen
 evolution reaction.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              750
_journal_page_last               756
_journal_paper_doi               10.1039/c9dt04295d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C14 H6 Co2.36 Fe0.19 N6 Ni0.45 O6'
_chemical_formula_weight         530.35
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_space_group_name_Hall           '-C 2yc'
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_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-11-05 deposited with the CCDC.	2019-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    293(2)
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_cell_volume                     2531.8(2)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         73.043
_diffrn_reflns_theta_min         4.271
_exptl_absorpt_coefficient_mu    13.538
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       needle
_exptl_crystal_F_000             1045
_refine_diff_density_max         0.627
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0925P)^2^+1.8539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1575
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_reflns_number_gt                1818
_reflns_number_total             2523
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04295d2.cif
_cod_data_source_block           3_sq
_cod_depositor_comments
'Adding full bibliography for 7703080--7703082.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7703081
_shelx_shelxl_version_number     2016/6
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