#------------------------------------------------------------------------------
#$Date: 2017-11-14 04:54:27 +0200 (Tue, 14 Nov 2017) $
#$Revision: 203137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/08/7120867.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_7120867
loop_
_publ_author_name
'Qian, Jinjie'
'Li, Ting-Ting'
'Hu, Yue'
'Huang, Shaoming'
_publ_section_title
;
 A bimetallic carbide derived from metal-organic framework precursor for
 enhanced electrocatalytic oxygen evolution activity
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C7CC07853F
_journal_year                    2017
_chemical_formula_sum            'C6.25 H Co0.17 In0.25 N O3'
_chemical_formula_weight         176.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-12 deposited with the CCDC.
2017-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   18.2416(13)
_cell_length_b                   18.2416(13)
_cell_length_c                   9.9938(7)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.41
_cell_volume                     2880.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27724
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.9283
_exptl_absorpt_correction_T_min  0.9283
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1035
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.156
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         2667
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0624
_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)+(0.1266P)²+3.2187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1757
_reflns_number_gt                2613
_reflns_number_total             2667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc07853f2.cif
_cod_data_source_block           BMM-8
_cod_original_sg_symbol_H-M      P-62m
_cod_database_code               7120867
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+y, -x, -z'
'-y, x-y, z'
'x, y, -z'
'-x+y, -x, z'
'-y, x-y, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'
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
In1 In 0.40932(3) 0.40932(3) 0.0000 0.0320(2) Uani 1 4 d S
Co1 Co 0.0000 0.0000 0.7100(2) 0.0486(5) Uani 1 6 d SU
O4 O 0.4583(4) 0.3155(5) 0.0000 0.070(2) Uani 1 2 d S
O5 O 0.5474(4) 0.4467(4) 0.0000 0.0536(15) Uani 1 2 d S
O2 O 0.3163(4) 0.3163(4) 0.1443(5) 0.0652(18) Uani 1 2 d S
O3 O 0.4231(4) 0.4231(4) 0.2396(7) 0.073(2) Uani 1 2 d S
C9 C 0.5305(5) 0.3722(5) 0.0000 0.052(2) Uani 1 2 d S
C8 C 0.6035(5) 0.3542(6) 0.0000 0.069(4) Uani 1 2 d S
C7 C 0.5812(5) 0.2675(6) 0.0000 0.067(3) Uani 1 2 d S
H7 H 0.5236 0.2237 0.0000 0.080 Uiso 1 2 calc SR
C6 C 0.3562(7) 0.3562(7) 0.2461(11) 0.123(3) Uani 1 2 d SD
C3 C 0.3190(7) 0.3190(7) 0.3805(11) 0.123(3) Uani 1 2 d SD
O6 O -0.0835(15) -0.0835(15) 0.851(3) 0.241(12) Uiso 1 2 d SDU
C1 C 0.2062(8) 0.2062(8) 0.5000 0.123(3) Uani 1 4 d SD
C4 C 0.3551(10) 0.3551(10) 0.5000 0.123(3) Uani 1 4 d SD
C2 C 0.2418(7) 0.2418(7) 0.3799(11) 0.123(3) Uani 1 2 d SD
H2 H 0.2152 0.2152 0.2981 0.147 Uiso 1 2 calc SR
C5 C 0.1222(8) 0.1222(8) 0.5000 0.123(3) Uani 1 4 d SD
O1 O 0.0908(4) 0.0908(4) 0.6142(8) 0.123(3) Uani 1 2 d SDU
C10 C -0.1071(17) -0.1547(18) 0.809(3) 0.295(10) Uiso 1 1 d DU
N1 N -0.1330(16) -0.2346(15) 0.857(2) 0.295(10) Uiso 1 1 d D
C11 C -0.190(2) -0.313(2) 0.791(3) 0.295(10) Uiso 1 1 d D
C12 C -0.118(4) -0.234(3) 1.0000 0.295(10) Uiso 1 2 d SD
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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'
N N 0.0061 0.0033 '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'
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
O2 In1 O2 80.8(3) 4 .
O2 In1 O5 122.70(13) 4 .
O2 In1 O5 122.70(13) . .
O2 In1 O5 122.70(13) 4 9
O2 In1 O5 122.70(13) . 9
O5 In1 O5 89.7(3) . 9
O2 In1 O4 82.20(12) 4 .
O2 In1 O4 82.20(12) . .
O5 In1 O4 55.4(2) . .
O5 In1 O4 145.1(2) 9 .
O2 In1 O4 82.20(12) 4 9
O2 In1 O4 82.20(12) . 9
O5 In1 O4 145.1(2) . 9
O5 In1 O4 55.4(2) 9 9
O4 In1 O4 159.5(3) . 9
O2 In1 O3 136.4(2) 4 .
O2 In1 O3 55.6(2) . .
O5 In1 O3 85.76(12) . .
O5 In1 O3 85.76(12) 9 .
O4 In1 O3 91.07(3) . .
O4 In1 O3 91.07(3) 9 .
O2 In1 O3 55.6(2) 4 4
O2 In1 O3 136.4(2) . 4
O5 In1 O3 85.76(12) . 4
O5 In1 O3 85.76(12) 9 4
O4 In1 O3 91.07(3) . 4
O4 In1 O3 91.07(3) 9 4
O3 In1 O3 168.0(3) . 4
O2 In1 C9 102.90(15) 4 .
O2 In1 C9 102.90(15) . .
O5 In1 C9 28.1(3) . .
O5 In1 C9 117.8(2) 9 .
O4 In1 C9 27.3(2) . .
O4 In1 C9 173.2(3) 9 .
O3 In1 C9 88.25(5) . .
O3 In1 C9 88.25(5) 4 .
O2 In1 C9 102.90(15) 4 9
O2 In1 C9 102.90(15) . 9
O5 In1 C9 117.8(2) . 9
O5 In1 C9 28.1(3) 9 9
O4 In1 C9 173.2(3) . 9
O4 In1 C9 27.3(2) 9 9
O3 In1 C9 88.25(5) . 9
O3 In1 C9 88.25(5) 4 9
C9 In1 C9 145.9(4) . 9
O2 In1 C6 28.1(3) 4 4
O2 In1 C6 108.9(3) . 4
O5 In1 C6 105.08(19) . 4
O5 In1 C6 105.08(19) 9 4
O4 In1 C6 86.25(7) . 4
O4 In1 C6 86.25(7) 9 4
O3 In1 C6 164.5(3) . 4
O3 In1 C6 27.5(3) 4 4
C9 In1 C6 96.17(10) . 4
C9 In1 C6 96.17(10) 9 4
O2 In1 C6 108.9(3) 4 .
O2 In1 C6 28.1(3) . .
O5 In1 C6 105.08(19) . .
O5 In1 C6 105.08(19) 9 .
O4 In1 C6 86.25(7) . .
O4 In1 C6 86.25(7) 9 .
O3 In1 C6 27.5(3) . .
O3 In1 C6 164.5(3) 4 .
C9 In1 C6 96.17(10) . .
C9 In1 C6 96.17(10) 9 .
C6 In1 C6 137.0(5) 4 .
O1 Co1 O1 97.2(3) 5 .
O1 Co1 O1 97.2(3) 5 3
O1 Co1 O1 97.2(3) . 3
O1 Co1 O6 91.3(7) 5 3
O1 Co1 O6 91.3(7) . 3
O1 Co1 O6 167.2(10) 3 3
O1 Co1 O6 167.2(10) 5 5
O1 Co1 O6 91.3(7) . 5
O1 Co1 O6 91.3(7) 3 5
O6 Co1 O6 78.9(14) 3 5
O1 Co1 O6 91.3(7) 5 .
O1 Co1 O6 167.2(10) . .
O1 Co1 O6 91.3(7) 3 .
O6 Co1 O6 78.9(14) 3 .
O6 Co1 O6 78.9(14) 5 .
C9 O4 In1 91.5(6) . .
C9 O5 In1 92.3(5) . .
C6 O2 In1 94.9(7) . .
C6 O3 In1 87.1(6) . .
O4 C9 O5 120.8(7) . .
O4 C9 C8 121.0(8) . .
O5 C9 C8 118.3(8) . .
O4 C9 In1 61.2(5) . .
O5 C9 In1 59.5(4) . .
C8 C9 In1 177.8(6) . .
C7 C8 C7 122.3(8) 2_665 .
C7 C8 C9 121.4(8) 2_665 .
C7 C8 C9 116.4(7) . .
C8 C7 C8 117.7(8) 3_655 .
C8 C7 H7 121.1 3_655 .
C8 C7 H7 121.1 . .
O3 C6 O2 122.4(10) . .
O3 C6 C3 119.8(11) . .
O2 C6 C3 117.7(11) . .
O3 C6 In1 65.4(6) . .
O2 C6 In1 57.0(5) . .
C3 C6 In1 174.8(9) . .
C4 C3 C2 119.2(11) . .
C4 C3 C6 124.4(13) . .
C2 C3 C6 116.5(11) . .
C10 O6 C10 76(3) 10 .
C10 O6 Co1 107(2) 10 .
C10 O6 Co1 107(2) . .
C2 C1 C2 123.2(16) 4_556 .
C2 C1 C5 118.4(8) 4_556 .
C2 C1 C5 118.4(8) . .
C3 C4 C3 122.2(17) . 4_556
C1 C2 C3 118.1(11) . .
C1 C2 H2 120.9 . .
C3 C2 H2 120.9 . .
O1 C5 O1 126.7(14) 4_556 .
O1 C5 C1 116.6(7) 4_556 .
O1 C5 C1 116.6(7) . .
C5 O1 Co1 146.7(8) . .
O6 C10 N1 140(3) . .
O6 C10 C10 52.0(15) . 10
N1 C10 C10 128.5(14) . 10
C10 N1 C11 126(3) . .
C10 N1 C12 112(3) . .
C11 N1 C12 120(2) . .
N1 C12 N1 159(5) . 4_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In1 O2 2.226(7) 4
In1 O2 2.226(7) .
In1 O5 2.257(6) .
In1 O5 2.257(6) 9
In1 O4 2.294(7) .
In1 O4 2.294(7) 9
In1 O3 2.408(7) .
In1 O3 2.408(7) 4
In1 C9 2.616(7) .
In1 C9 2.616(7) 9
In1 C6 2.644(11) 4
In1 C6 2.644(11) .
Co1 O1 1.913(8) 5
Co1 O1 1.913(8) .
Co1 O1 1.913(8) 3
Co1 O6 2.08(3) 3
Co1 O6 2.08(3) 5
Co1 O6 2.08(3) .
O4 C9 1.201(10) .
O5 C9 1.234(11) .
O2 C6 1.250(13) .
O3 C6 1.223(14) .
C9 C8 1.522(10) .
C8 C7 1.376(11) 2_665
C8 C7 1.422(12) .
C7 C8 1.376(11) 3_655
C7 H7 0.9500 .
C6 C3 1.504(15) .
C3 C4 1.363(15) .
C3 C2 1.409(19) .
O6 C10 1.220(17) 10
O6 C10 1.220(17) .
C1 C2 1.365(13) 4_556
C1 C2 1.365(13) .
C1 C5 1.531(16) .
C4 C3 1.363(15) 4_556
C2 H2 0.9500 .
C5 O1 1.277(10) 4_556
C5 O1 1.277(10) .
C10 N1 1.371(15) .
C10 C10 1.50(5) 10
N1 C11 1.441(15) .
N1 C12 1.458(17) .
C12 N1 1.458(17) 4_557
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
1 -0.012 0.504 -0.107 1207.4 217.9
