Ag-doped Co3O4 catalyst derived from heterometallic MOF for syngas production by electrocatalytic reduction of CO2 in water
Zhang, Shi-Yuan; Yang, Yuan-Yuan; Zheng, Yue-Qing; Zhu, Hong-Lin; Journal of Solid State Chemistry 263 (2018) 44–51; doi:10.1016/j.jssc.2018.04.007

data_1561052
_publ_section_title
;
 Ag-doped Co3O4 catalyst derived from heterometallic MOF for syngas
 production by electrocatalytic reduction of CO2 in water
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              44
_journal_page_last               51
_journal_paper_doi               10.1016/j.jssc.2018.04.007
_journal_volume                  263
_journal_year                    2018
_chemical_absolute_configuration .
_chemical_formula_moiety         '2(C16 H8 Ag2 Co N3 O8),C22 H14 Ag2 Co N6 O8'
_chemical_formula_sum            'C54 H30 Ag6 Co3 N12 O24'
_chemical_formula_weight         2054.91
_space_group_crystal_system      orthorhombic
_space_group_IT_number           22
_space_group_name_Hall           'F 2 2'
_space_group_name_H-M_alt        'F 2 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.064(3)
_cell_length_b                   25.821(5)
_cell_length_c                   13.787(3)
_cell_measurement_reflns_used    2016
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.020
_cell_measurement_theta_min      2
_cell_volume                     5719(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11374
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         3.065
_exptl_absorpt_coefficient_mu    2.955
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.387
_exptl_crystal_description       block
_exptl_crystal_F_000             3972
_refine_diff_density_max         0.836
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details
;
 Flack x determined using 942 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0223P)^2^+75.4393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2347
_reflns_number_total             2540
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-263-44.cif
_cod_data_source_block           w
_cod_database_code               1561052
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C6(H6), C8(H8), C11(H11), C13(H13), C14(H14), C12(H12)
;
_shelx_shelxl_version_number     2014/7