A hexanuclear cobalt metal‒organic framework for efficient CO2 reduction under visible light
Zhao, Jiao; Wang, Qi; Sun, Chunyi; Zheng, Tiantian; Yan, Likai; Li, Mengting; Shao, Kuizhan; Wang, Xinlong; Su, Zhongmin; Journal of Materials Chemistry A 5 (2017) 12498–; doi:10.1039/C7TA02611K

data_7236580
_publ_section_title
;
 A hexanuclear cobalt metal--organic framework for efficient CO2 reduction
 under visible light
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              12498
_journal_paper_doi               10.1039/C7TA02611K
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         '0.25(C144 H108 Co12 N16 O36)'
_chemical_formula_sum            'C41 H38 Co3 N5 O10'
_chemical_formula_weight         937.55
_space_group_crystal_system      hexagonal
_space_group_IT_number           193
_space_group_name_Hall           '-P 6c 2'
_space_group_name_H-M_alt        'P 63/m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-02-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2017-02-23 deposited with the CCDC.
2017-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   17.7662(12)
_cell_length_b                   17.7662(12)
_cell_length_c                   26.797(2)
_cell_measurement_reflns_used    39887
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      2.016
_cell_volume                     7325.0(9)
_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      296.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1187
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39887
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.016
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.850
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0008(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2326
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1163P)^2^+17.0953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1847
_refine_ls_wR_factor_ref         0.2094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1684
_reflns_number_total             2326
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta02611k2.cif
_cod_data_source_block           4_sq
_cod_original_cell_volume        7324.9(11)
_cod_database_code               7236580
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C5 \\sim C4 \\sim C3 \\sim C2 \\sim C1 \\sim C8 \\sim C6 \\sim C7 \\sim N2
\\sim N1: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.03
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.001
3.a Ternary CH refined with riding coordinates:
 O2(H2)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2A), C6(H6), C7(H7)
;
_shelx_res_checksum              58983
_shelx_hkl_checksum              77778
_shelx_fab_checksum              35042
_olex2_submission_special_instructions 'No special instructions were received'