#------------------------------------------------------------------------------
#$Date: 2020-03-04 16:56:57 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557466.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1557466
loop_
_publ_author_name
'Zhao, Juanjuan'
'Hu, Haibo'
'Wu, Mingzai'
_publ_section_title
;
 N-Doped-carbon/cobalt-nanoparticle/N-doped-carbon multi-layer sandwich
 nanohybrids derived from cobalt MOFs having 3D molecular structures as
 bifunctional electrocatalysts for on-chip solid-state Zn-air batteries.
;
_journal_issue                   6
_journal_name_full               Nanoscale
_journal_page_first              3750
_journal_page_last               3762
_journal_paper_doi               10.1039/c9nr09779a
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C48 H16 Co3 O24'
_chemical_formula_weight         1153.40
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-11-08 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.0519(10)
_cell_length_b                   28.0519(10)
_cell_length_c                   9.7811(7)
_cell_measurement_reflns_used    9407
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.853
_cell_measurement_theta_min      3.014
_cell_volume                     7696.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            50058
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_correction_T_min  0.8723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2308
_exptl_crystal_size_max          0.501
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.274
_platon_squeeze_details
;
;
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3409
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0678P)²+6.7022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                3144
_reflns_number_total             3409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nr09779a5.cif
_cod_data_source_block           111
_cod_original_sg_symbol_H-M      I-42d
_cod_database_code               1557466
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'x, -y+1/2, -z+1/4'
'-x, -y, z'
'y, x+1/2, z+1/4'
'-y+1/2, -x, z+3/4'
'-y, x, -z'
'-x, y+1/2, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, x+1, z+3/4'
'-y+1, -x+1/2, z+5/4'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1, -z+3/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.0000 0.0361(2) Uani 1 4 d S . .
Co2 Co 0.36524(2) 0.7500 0.6250 0.0395(2) Uani 1 2 d S . .
O1 O 0.50585(10) 0.56060(9) 0.0984(3) 0.0579(8) Uani 1 1 d . B .
O3 O 0.39108(12) 0.69784(11) 0.4971(4) 0.0699(8) Uani 1 1 d . A .
O5B O 0.3302(5) 0.7984(6) 0.5098(16) 0.076(2) Uani 0.494(19) 1 d PU A 2
C3 C 0.52030(14) 0.65535(13) 0.1644(4) 0.0471(9) Uani 1 1 d . . .
H3 H 0.5420 0.6406 0.1062 0.056 Uiso 1 1 calc R . .
C2 C 0.48118(14) 0.62959(13) 0.2132(4) 0.0482(9) Uani 1 1 d . B .
C1 C 0.47505(16) 0.57796(15) 0.1721(5) 0.0581(11) Uani 1 1 d . . .
O2B O 0.4365(6) 0.5582(6) 0.1893(13) 0.076(3) Uani 0.554(13) 1 d PU B 2
O4 O 0.42772(14) 0.76570(12) 0.4653(4) 0.0906(12) Uani 1 1 d . A .
C5 C 0.49374(14) 0.72420(13) 0.2862(4) 0.0490(9) Uani 1 1 d . . .
H5 H 0.4973 0.7562 0.3090 0.059 Uiso 1 1 calc R . .
C7 C 0.44937(15) 0.65151(14) 0.2991(4) 0.0516(10) Uani 1 1 d . . .
H7 H 0.4234 0.6345 0.3325 0.062 Uiso 1 1 calc R B .
C10 C 0.27222(14) 0.84164(15) 0.4088(5) 0.0613(12) Uani 1 1 d . . .
C4 C 0.52729(13) 0.70208(13) 0.2006(4) 0.0449(9) Uani 1 1 d . . .
C6 C 0.45545(15) 0.69861(13) 0.3367(4) 0.0499(10) Uani 1 1 d . A .
C12 C 0.27210(12) 0.92931(13) 0.4077(4) 0.0448(9) Uani 1 1 d . . .
C8 C 0.42226(17) 0.72246(16) 0.4367(5) 0.0609(11) Uani 1 1 d . . .
C11 C 0.29240(14) 0.88525(15) 0.4387(5) 0.0553(10) Uani 1 1 d . . .
H11 H 0.3218 0.8853 0.4829 0.066 Uiso 1 1 calc R . .
C9 C 0.29638(18) 0.79766(19) 0.4442(6) 0.0756(15) Uani 1 1 d . . .
O6B O 0.2883(5) 0.7601(4) 0.3873(16) 0.133(4) Uani 0.554(13) 1 d PU A 2
O6A O 0.3165(7) 0.7712(5) 0.333(2) 0.133(4) Uani 0.446(13) 1 d PU A 1
O2A O 0.4446(8) 0.5530(8) 0.2436(16) 0.076(3) Uani 0.446(13) 1 d PU B 1
O5A O 0.3175(5) 0.7951(6) 0.5534(16) 0.076(2) Uani 0.506(19) 1 d PU A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O1 103.95(8) 2_565 . ?
O1 Co1 O1 103.95(8) 2_565 4_665 ?
O1 Co1 O1 121.20(18) . 4_665 ?
O1 Co1 O1 121.20(18) 2_565 7_655 ?
O1 Co1 O1 103.95(8) . 7_655 ?
O1 Co1 O1 103.95(8) 4_665 7_655 ?
O5A Co2 O5A 94.3(9) . 3_566 ?
O5A Co2 O5B 16.2(4) . . ?
O5A Co2 O5B 107.3(7) 3_566 . ?
O5A Co2 O5B 107.3(7) . 3_566 ?
O5A Co2 O5B 16.2(4) 3_566 3_566 ?
O5B Co2 O5B 121.7(9) . 3_566 ?
O5A Co2 O3 90.0(5) . 3_566 ?
O5A Co2 O3 118.7(5) 3_566 3_566 ?
O5B Co2 O3 91.9(5) . 3_566 ?
O5B Co2 O3 108.1(5) 3_566 3_566 ?
O5A Co2 O3 118.7(5) . . ?
O5A Co2 O3 90.0(5) 3_566 . ?
O5B Co2 O3 108.1(5) . . ?
O5B Co2 O3 91.9(5) 3_566 . ?
O3 Co2 O3 138.7(2) 3_566 . ?
O5A Co2 O4 148.2(5) . 3_566 ?
O5A Co2 O4 98.5(5) 3_566 3_566 ?
O5B Co2 O4 147.8(5) . 3_566 ?
O5B Co2 O4 82.5(5) 3_566 3_566 ?
O3 Co2 O4 58.32(12) 3_566 3_566 ?
O3 Co2 O4 90.47(14) . 3_566 ?
O5A Co2 O4 98.5(5) . . ?
O5A Co2 O4 148.2(5) 3_566 . ?
O5B Co2 O4 82.5(5) . . ?
O5B Co2 O4 147.8(5) 3_566 . ?
O3 Co2 O4 90.47(14) 3_566 . ?
O3 Co2 O4 58.32(12) . . ?
O4 Co2 O4 85.6(2) 3_566 . ?
C1 O1 Co1 125.0(3) . . ?
C8 O3 Co2 98.0(3) . . ?
C9 O5B Co2 134.7(12) . . ?
C4 C3 C2 121.2(4) . . ?
C7 C2 C3 119.2(3) . . ?
C7 C2 C1 121.2(4) . . ?
C3 C2 C1 119.5(3) . . ?
O1 C1 O2B 121.5(9) . . ?
O1 C1 O2A 124.2(11) . . ?
O2B C1 O2A 27.0(10) . . ?
O1 C1 C2 117.2(4) . . ?
O2B C1 C2 119.7(9) . . ?
O2A C1 C2 116.4(10) . . ?
C8 O4 Co2 83.0(3) . . ?
C6 C5 C4 120.3(3) . . ?
C2 C7 C6 120.7(4) . . ?
C11 C10 C10 117.5(2) . 16_545 ?
C11 C10 C9 120.8(4) . . ?
C10 C10 C9 121.7(2) 16_545 . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 C12 120.8(3) . 6_664 ?
C5 C4 C12 120.3(3) . 6_664 ?
C7 C6 C5 119.8(4) . . ?
C7 C6 C8 121.4(4) . . ?
C5 C6 C8 118.8(4) . . ?
C11 C12 C12 117.6(2) . 16_545 ?
C11 C12 C4 117.9(3) . 14_564 ?
C12 C12 C4 124.5(2) 16_545 14_564 ?
O4 C8 O3 120.7(5) . . ?
O4 C8 C6 119.9(5) . . ?
O3 C8 C6 119.3(4) . . ?
C10 C11 C12 124.9(4) . . ?
O5B C9 O6B 115.3(11) . . ?
O5B C9 O5A 27.3(7) . . ?
O6B C9 O5A 116.0(10) . . ?
O5B C9 O6A 96.2(11) . . ?
O6B C9 O6A 43.5(8) . . ?
O5A C9 O6A 116.2(10) . . ?
O5B C9 C10 120.4(9) . . ?
O6B C9 C10 122.9(7) . . ?
O5A C9 C10 119.0(9) . . ?
O6A C9 C10 116.4(8) . . ?
C9 O5A Co2 132.6(11) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.960(2) 2_565 ?
Co1 O1 1.960(2) . ?
Co1 O1 1.960(2) 4_665 ?
Co1 O1 1.960(2) 7_655 ?
Co2 O5A 1.971(14) . ?
Co2 O5A 1.971(14) 3_566 ?
Co2 O5B 2.020(14) . ?
Co2 O5B 2.020(14) 3_566 ?
Co2 O3 2.057(3) 3_566 ?
Co2 O3 2.057(3) . ?
Co2 O4 2.389(4) 3_566 ?
Co2 O4 2.389(4) . ?
O1 C1 1.226(5) . ?
O3 C8 1.261(6) . ?
O5B C9 1.145(14) . ?
C3 C4 1.372(5) . ?
C3 C2 1.398(5) . ?
C2 C7 1.371(6) . ?
C2 C1 1.513(5) . ?
C1 O2B 1.227(17) . ?
C1 O2A 1.31(2) . ?
O4 C8 1.254(5) . ?
C5 C6 1.383(6) . ?
C5 C4 1.404(5) . ?
C7 C6 1.382(5) . ?
C10 C11 1.379(6) . ?
C10 C10 1.411(8) 16_545 ?
C10 C9 1.450(6) . ?
C4 C12 1.478(5) 6_664 ?
C6 C8 1.507(6) . ?
C12 C11 1.394(5) . ?
C12 C12 1.395(7) 16_545 ?
C12 C4 1.478(5) 14_564 ?
C9 O6B 1.214(13) . ?
C9 O5A 1.224(14) . ?
C9 O6A 1.43(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Co1 O1 C1 179.3(4) 2_565 . . . ?
O1 Co1 O1 C1 -64.6(3) 4_665 . . . ?
O1 Co1 O1 C1 51.6(3) 7_655 . . . ?
O5A Co2 O3 C8 82.5(6) . . . . ?
O5A Co2 O3 C8 177.4(6) 3_566 . . . ?
O5B Co2 O3 C8 69.2(6) . . . . ?
O5B Co2 O3 C8 -166.5(5) 3_566 . . . ?
O3 Co2 O3 C8 -46.0(3) 3_566 . . . ?
O4 Co2 O3 C8 -84.0(3) 3_566 . . . ?
O4 Co2 O3 C8 0.5(3) . . . . ?
O5A Co2 O5B C9 -68(3) . . . . ?
O5A Co2 O5B C9 -30.3(19) 3_566 . . . ?
O5B Co2 O5B C9 -38.6(15) 3_566 . . . ?
O3 Co2 O5B C9 -151.2(17) 3_566 . . . ?
O3 Co2 O5B C9 65.5(17) . . . . ?
O4 Co2 O5B C9 -172.2(10) 3_566 . . . ?
O4 Co2 O5B C9 118.6(17) . . . . ?
C4 C3 C2 C7 -0.1(6) . . . . ?
C4 C3 C2 C1 -179.3(4) . . . . ?
Co1 O1 C1 O2B -0.9(10) . . . . ?
Co1 O1 C1 O2A 31.1(11) . . . . ?
Co1 O1 C1 C2 -166.4(3) . . . . ?
C7 C2 C1 O1 -177.8(4) . . . . ?
C3 C2 C1 O1 1.4(6) . . . . ?
C7 C2 C1 O2B 16.5(10) . . . . ?
C3 C2 C1 O2B -164.4(8) . . . . ?
C7 C2 C1 O2A -13.9(12) . . . . ?
C3 C2 C1 O2A 165.2(10) . . . . ?
O5A Co2 O4 C8 -119.0(5) . . . . ?
O5A Co2 O4 C8 -6.3(10) 3_566 . . . ?
O5B Co2 O4 C8 -117.2(5) . . . . ?
O5B Co2 O4 C8 24.4(10) 3_566 . . . ?
O3 Co2 O4 C8 150.9(3) 3_566 . . . ?
O3 Co2 O4 C8 -0.5(3) . . . . ?
O4 Co2 O4 C8 92.8(3) 3_566 . . . ?
C3 C2 C7 C6 0.5(6) . . . . ?
C1 C2 C7 C6 179.6(4) . . . . ?
C2 C3 C4 C5 -1.3(6) . . . . ?
C2 C3 C4 C12 175.0(4) . . . 6_664 ?
C6 C5 C4 C3 2.4(6) . . . . ?
C6 C5 C4 C12 -173.9(4) . . . 6_664 ?
C2 C7 C6 C5 0.6(6) . . . . ?
C2 C7 C6 C8 -176.8(4) . . . . ?
C4 C5 C6 C7 -2.1(6) . . . . ?
C4 C5 C6 C8 175.4(3) . . . . ?
Co2 O4 C8 O3 0.8(5) . . . . ?
Co2 O4 C8 C6 -174.8(4) . . . . ?
Co2 O3 C8 O4 -1.0(5) . . . . ?
Co2 O3 C8 C6 174.7(3) . . . . ?
C7 C6 C8 O4 -177.6(5) . . . . ?
C5 C6 C8 O4 5.0(7) . . . . ?
C7 C6 C8 O3 6.7(6) . . . . ?
C5 C6 C8 O3 -170.7(4) . . . . ?
C10 C10 C11 C12 0.3(9) 16_545 . . . ?
C9 C10 C11 C12 179.5(5) . . . . ?
C12 C12 C11 C10 0.4(8) 16_545 . . . ?
C4 C12 C11 C10 178.3(4) 14_564 . . . ?
Co2 O5B C9 O6B -33(2) . . . . ?
Co2 O5B C9 O5A 65(3) . . . . ?
Co2 O5B C9 O6A -74.1(17) . . . . ?
Co2 O5B C9 C10 160.3(11) . . . . ?
C11 C10 C9 O5B 8.0(13) . . . . ?
C10 C10 C9 O5B -172.9(11) 16_545 . . . ?
C11 C10 C9 O6B -157.5(12) . . . . ?
C10 C10 C9 O6B 21.6(15) 16_545 . . . ?
C11 C10 C9 O5A 39.5(12) . . . . ?
C10 C10 C9 O5A -141.4(10) 16_545 . . . ?
C11 C10 C9 O6A -107.5(10) . . . . ?
C10 C10 C9 O6A 71.6(12) 16_545 . . . ?
O5B C9 O5A Co2 -64(3) . . . . ?
O6B C9 O5A Co2 31(2) . . . . ?
O6A C9 O5A Co2 -17(2) . . . . ?
C10 C9 O5A Co2 -164.5(10) . . . . ?
O5A Co2 O5A C9 -87.5(15) 3_566 . . . ?
O5B Co2 O5A C9 57(3) . . . . ?
O5B Co2 O5A C9 -97.3(12) 3_566 . . . ?
O3 Co2 O5A C9 153.7(15) 3_566 . . . ?
O3 Co2 O5A C9 4.8(17) . . . . ?
O4 Co2 O5A C9 158.7(9) 3_566 . . . ?
O4 Co2 O5A C9 63.3(15) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.002 -0.001 3986 836 ' '
