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#$Date: 2020-02-04 22:42:59 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247755 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/30/7703080.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_7703080
loop_
_publ_author_name
'Yuan, Jian-Tao'
'Hou, Juan-Juan'
'Liu, Xue-Li'
'Feng, Ya-Ru'
'Zhang, Xian-Ming'
_publ_section_title
;
 Optimized trimetallic benzotriazole-5-carboxylate MOFs with coordinately
 unsaturated active sites as an efficient electrocatalyst for the oxygen
 evolution reaction.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              750
_journal_page_last               756
_journal_paper_doi               10.1039/c9dt04295d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C14 H7 Co3 N6 O6'
_chemical_formula_weight         532.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-11-05 deposited with the CCDC.	2019-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.348(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.453(2)
_cell_length_b                   11.663(2)
_cell_length_c                   11.0742(10)
_cell_measurement_reflns_used    767
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3900
_cell_measurement_theta_min      3.9510
_cell_volume                     2376.5(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.1688
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4215
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_min         3.494
_exptl_absorpt_coefficient_mu    2.105
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       column
_exptl_crystal_F_000             1048
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0691
_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/[σ²(Fo²)+(0.0441P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1490
_reflns_number_total             2563
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04295d2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 7703080--7703082.cif.'
_cod_original_cell_volume        2376.4(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7703080
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.000000 0.39665(12) 0.250000 0.0210(4) Uani 1 2 d S T P
Co2 Co 0.07420(5) 0.42705(9) -0.00909(7) 0.0257(3) Uani 1 1 d . . .
O1 O 0.1301(3) 0.2861(4) 0.0593(4) 0.0326(13) Uani 1 1 d . . .
O2 O 0.0785(3) 0.2669(4) 0.2356(4) 0.0307(13) Uani 1 1 d . . .
O4 O -0.0211(2) 0.4139(4) 0.0684(3) 0.0231(12) Uani 1 1 d . . .
N1 N 0.3719(3) 0.0613(5) 0.1673(4) 0.0242(15) Uani 1 1 d . . .
N2 N 0.4110(3) 0.0143(5) 0.2602(4) 0.0206(14) Uani 1 1 d . . .
N3 N 0.3765(3) 0.0233(5) 0.3622(4) 0.0258(15) Uani 1 1 d . . .
C1 C 0.3098(4) 0.1008(6) 0.2092(6) 0.0266(18) Uani 1 1 d . . .
C2 C 0.3136(4) 0.0784(6) 0.3335(5) 0.0231(17) Uani 1 1 d . . .
C3 C 0.2571(4) 0.1100(7) 0.4053(6) 0.036(2) Uani 1 1 d . . .
H3 H 0.259209 0.094231 0.487857 0.044 Uiso 1 1 calc R U .
C4 C 0.1996(5) 0.1643(8) 0.3483(6) 0.045(2) Uani 1 1 d . . .
H4 H 0.161435 0.186302 0.393457 0.054 Uiso 1 1 calc R U .
C5 C 0.1948(4) 0.1895(7) 0.2221(6) 0.0280(18) Uani 1 1 d . . .
C6 C 0.2502(4) 0.1597(6) 0.1526(6) 0.0284(18) Uani 1 1 d . . .
H6 H 0.248389 0.177949 0.070666 0.034 Uiso 1 1 calc R U .
C7 C 0.1302(4) 0.2528(6) 0.1692(6) 0.0266(17) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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
O4 Co1 O4 168.6(3) 2 .
O4 Co1 O2 94.42(18) 2 2
O4 Co1 O2 93.73(18) . 2
O4 Co1 O2 93.73(18) 2 .
O4 Co1 O2 94.42(18) . .
O2 Co1 O2 88.3(3) 2 .
O4 Co1 N2 84.20(18) 2 4
O4 Co1 N2 88.54(19) . 4
O2 Co1 N2 173.6(2) 2 4
O2 Co1 N2 85.5(2) . 4
O4 Co1 N2 88.54(18) 2 3_455
O4 Co1 N2 84.20(18) . 3_455
O2 Co1 N2 85.5(2) 2 3_455
O2 Co1 N2 173.6(2) . 3_455
N2 Co1 N2 100.7(3) 4 3_455
O4 Co2 O1 102.20(19) . .
O4 Co2 N1 148.0(2) . 7
O1 Co2 N1 96.0(2) . 7
O4 Co2 N3 92.91(19) . 4
O1 Co2 N3 88.1(2) . 4
N1 Co2 N3 113.9(2) 7 4
O4 Co2 O4 78.82(19) . 5_565
O1 Co2 O4 174.48(19) . 5_565
N1 Co2 O4 85.61(19) 7 5_565
N3 Co2 O4 86.4(2) 4 5_565
C7 O1 Co2 124.0(4) . .
C7 O2 Co1 133.9(5) . .
Co2 O4 Co1 108.7(2) . .
Co2 O4 Co2 101.18(19) . 5_565
Co1 O4 Co2 115.6(2) . 5_565
N2 N1 C1 107.5(5) . .
N2 N1 Co2 114.3(4) . 7
C1 N1 Co2 137.6(5) . 7
N1 N2 N3 110.8(5) . .
N1 N2 Co1 126.5(4) . 3_545
N3 N2 Co1 120.4(4) . 3_545
N2 N3 C2 107.1(5) . .
N2 N3 Co2 113.7(4) . 4_545
C2 N3 Co2 138.2(4) . 4_545
N1 C1 C2 107.1(6) . .
N1 C1 C6 132.2(6) . .
C2 C1 C6 120.6(6) . .
N3 C2 C1 107.4(6) . .
N3 C2 C3 130.9(6) . .
C1 C2 C3 121.6(6) . .
C4 C3 C2 116.6(6) . .
C3 C4 C5 122.9(7) . .
C6 C5 C4 120.4(7) . .
C6 C5 C7 121.0(6) . .
C4 C5 C7 118.5(6) . .
C5 C6 C1 117.8(6) . .
O2 C7 O1 124.7(7) . .
O2 C7 C5 117.1(6) . .
O1 C7 C5 118.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.029(4) 2
Co1 O4 2.030(4) .
Co1 O2 2.110(5) 2
Co1 O2 2.110(5) .
Co1 N2 2.150(5) 4
Co1 N2 2.150(5) 3_455
Co2 O4 2.019(4) .
Co2 O1 2.054(5) .
Co2 N1 2.084(5) 7
Co2 N3 2.123(5) 4
Co2 O4 2.176(5) 5_565
O1 C7 1.278(7) .
O2 C7 1.258(7) .
N1 N2 1.328(7) .
N1 C1 1.349(8) .
N2 N3 1.342(6) .
N3 C2 1.345(8) .
C1 C2 1.398(8) .
C1 C6 1.403(9) .
C2 C3 1.407(9) .
C3 C4 1.350(10) .
C4 C5 1.425(9) .
C5 C6 1.370(9) .
C5 C7 1.484(9) .
