I3O0-Type 3D Framework of Cobalt Cinnamate and Its Efficient Electrocatalytic Activity toward the Oxygen Evolution Reaction
Kang, Jaeun; Lee, Myung Jun; Oh, Nam Gue; Shin, Jiehye; Kwon, Seong Jung; Chun, Hyungphil; Kim, Seung-Joo; Yun, Hoseop; Jo, Hongil; Ok, Kang Min; Do, Junghwan; Chemistry of Materials 33 (2021) 2804–2813; doi:10.1021/acs.chemmater.0c04785

data_4003913
_publ_section_title
;
 I3O0-Type 3D Framework of Cobalt Cinnamate and Its Efficient
 Electrocatalytic Activity toward the Oxygen Evolution Reaction
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2804
_journal_page_last               2813
_journal_paper_doi               10.1021/acs.chemmater.0c04785
_journal_volume                  33
_journal_year                    2021
_chemical_formula_sum            'C126 H102 Co7 O30'
_chemical_formula_weight         2508.58
_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.4671(2)
_cell_length_b                   33.4671(2)
_cell_length_c                   21.4175(2)
_cell_measurement_reflns_used    256
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.06
_cell_volume                     23988.6(3)
_computing_cell_refinement       'Brucker XSCANS'
_computing_data_collection       'Brucker XSCANS'
_computing_data_reduction        'Brucker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \wscans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            172486
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.307
_diffrn_reflns_theta_min         2.058
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6469
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             10296
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
;
 Flack x determined using 5525 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         14939
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+8.7578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0611
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                13063
_reflns_number_total             14939
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c04785_si_002.cif
_cod_data_source_block           final-disorder
_cod_depositor_comments          'Adding full bibliography for 4003913.cif.'
_cod_original_cell_volume        23988.6(4)
_cod_database_code               4003913
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.763
_shelx_estimated_absorpt_t_max   0.830