#------------------------------------------------------------------------------
#$Date: 2020-10-06 08:51:21 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257221 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/81/1558151.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_1558151
loop_
_publ_author_name
'Yang, Chun'
'Cai, Wen-Jing'
'Yu, Bin-Bin'
'Qiu, Hong'
'Li, Meng-Li'
'Zhu, Lian-Wen'
'Yan, Zheng'
'Hou, Lei'
'Wang, Yao-Yu'
_publ_section_title
;
 Performance enhancement of oxygen evolution reaction through
 incorporating bimetallic electrocatalysts in two-dimensional
 metal--organic frameworks
;
_journal_issue                   12
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              3897
_journal_page_last               3903
_journal_paper_doi               10.1039/D0CY00567C
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C28 H24 Co0.29 N2 Ni0.71 O10 S2'
_chemical_formula_weight         671.38
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-06 deposited with the CCDC.	2020-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1616(4)
_cell_length_b                   12.1398(4)
_cell_length_c                   11.4274(3)
_cell_measurement_reflns_used    13095
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.60
_cell_volume                     2793.63(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19751
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.451
_diffrn_reflns_theta_min         2.617
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_description       block
_exptl_crystal_F_000             1383
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.6025
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0256
_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/[σ²(Fo²)+(0.0236P)²+4.9409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2403
_reflns_number_total             2569
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cy00567c2.cif
_cod_data_source_block           CoNi
_cod_depositor_comments
;Adding full bibliography for 1558149--1558151.cif.

 Adding full bibliography for 1558149--1558151.cif.
;
_cod_original_cell_volume        2793.62(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1558151
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.886
_shelx_estimated_absorpt_t_max   0.917
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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.89718(2) 1.01928(4) -0.15583(4) 0.02313(12) Uani 1 1 d . . . . .
N1 N 0.96691(7) 1.26753(12) 0.12331(13) 0.0208(3) Uani 1 1 d . . . . .
Co1 Co 0.5000 0.88829(3) 0.2500 0.01824(10) Uani 0.29 2 d S T P . .
Ni1 Ni 0.5000 0.88829(3) 0.2500 0.01824(10) Uani 0.71 2 d S T P . .
O1 O 0.59388(5) 0.88257(10) 0.18202(11) 0.0204(3) Uani 1 1 d . . . . .
O1W O 0.47333(6) 1.01486(10) 0.12891(11) 0.0233(3) Uani 1 1 d . . . . .
H1WB H 0.4522 1.0650 0.1633 0.035 Uiso 1 1 d R U . . .
H1WA H 0.5088 1.0465 0.1099 0.035 Uiso 1 1 d R U . . .
O2 O 0.60869(6) 1.05469(9) 0.11945(11) 0.0201(3) Uani 1 1 d . . . . .
O3 O 0.81138(6) 0.69856(10) 0.28390(11) 0.0243(3) Uani 1 1 d . . . . .
H3A H 0.8373 0.6555 0.3174 0.036 Uiso 1 1 calc R U . . .
O4 O 0.88886(6) 0.70027(11) 0.15023(12) 0.0281(3) Uani 1 1 d . . . . .
C1 C 0.62707(8) 0.95665(14) 0.13534(14) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.69460(8) 0.92358(13) 0.09588(14) 0.0153(3) Uani 1 1 d . . . . .
C3 C 0.73043(8) 0.84020(13) 0.15355(14) 0.0156(3) Uani 1 1 d . . . . .
H3 H 0.7120 0.8019 0.2146 0.019 Uiso 1 1 calc R U . . .
C4 C 0.79395(8) 0.81425(13) 0.11956(15) 0.0160(3) Uani 1 1 d . . . . .
C5 C 0.83628(8) 0.73169(14) 0.18525(15) 0.0178(3) Uani 1 1 d . . . . .
C6 C 0.81991(8) 0.86721(14) 0.02390(15) 0.0175(3) Uani 1 1 d . . . . .
H6 H 0.8618 0.8479 0.0000 0.021 Uiso 1 1 calc R U . . .
C7 C 0.78390(8) 0.94842(14) -0.03593(15) 0.0174(3) Uani 1 1 d . . . . .
C8 C 0.72170(8) 0.97783(14) 0.00249(15) 0.0179(3) Uani 1 1 d . . . . .
H8 H 0.6981 1.0346 -0.0350 0.022 Uiso 1 1 calc R U . . .
C9 C 0.80866(8) 1.00614(16) -0.14275(16) 0.0230(4) Uani 1 1 d . . . . .
H9A H 0.7898 1.0796 -0.1452 0.028 Uiso 1 1 calc R U . . .
H9B H 0.7908 0.9673 -0.2115 0.028 Uiso 1 1 calc R U . . .
C10 C 0.92039(9) 1.11571(14) -0.04678(16) 0.0205(4) Uani 1 1 d . . . . .
C11 C 0.88179(10) 1.14767(19) 0.0437(2) 0.0412(6) Uani 1 1 d . . . . .
H11 H 0.8391 1.1196 0.0491 0.049 Uiso 1 1 calc R U . . .
C12 C 0.90700(10) 1.22150(19) 0.1259(2) 0.0413(6) Uani 1 1 d . . . . .
H12 H 0.8805 1.2404 0.1872 0.050 Uiso 1 1 calc R U . . .
C13 C 1.00309(9) 1.23824(17) 0.03341(17) 0.0289(4) Uani 1 1 d . . . . .
H13 H 1.0447 1.2702 0.0278 0.035 Uiso 1 1 calc R U . . .
C14 C 0.98242(9) 1.16368(17) -0.05125(18) 0.0303(4) Uani 1 1 d . . . . .
H14 H 1.0100 1.1456 -0.1112 0.036 Uiso 1 1 calc R U . . .
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'
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'
S S 0.1246 0.1234 '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'
Ni Ni 0.3393 1.1124 '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
C10 S1 C9 103.32(9) . . ?
C12 N1 C13 115.77(16) . . ?
C12 N1 Ni1 121.61(12) . 3 ?
C13 N1 Ni1 122.51(12) . 3 ?
C12 N1 Co1 121.61(12) . 3 ?
C13 N1 Co1 122.51(12) . 3 ?
Ni1 N1 Co1 0.0 3 3 ?
O1 Co1 O1 176.18(7) . 2_655 ?
O1 Co1 O1W 93.52(5) . 2_655 ?
O1 Co1 O1W 89.25(5) 2_655 2_655 ?
O1 Co1 O1W 89.25(5) . . ?
O1 Co1 O1W 93.52(5) 2_655 . ?
O1W Co1 O1W 87.07(7) 2_655 . ?
O1 Co1 N1 89.07(5) . 3_445 ?
O1 Co1 N1 88.31(5) 2_655 3_445 ?
O1W Co1 N1 175.80(5) 2_655 3_445 ?
O1W Co1 N1 89.66(5) . 3_445 ?
O1 Co1 N1 88.31(5) . 4_645 ?
O1 Co1 N1 89.07(5) 2_655 4_645 ?
O1W Co1 N1 89.66(5) 2_655 4_645 ?
O1W Co1 N1 175.80(5) . 4_645 ?
N1 Co1 N1 93.72(8) 3_445 4_645 ?
C1 O1 Co1 130.37(11) . . ?
Co1 O1W H1WB 109.5 . . ?
Co1 O1W H1WA 107.7 . . ?
H1WB O1W H1WA 104.0 . . ?
C5 O3 H3A 109.5 . . ?
O1 C1 O2 125.47(15) . . ?
O1 C1 C2 116.34(14) . . ?
O2 C1 C2 118.19(14) . . ?
C8 C2 C3 119.65(15) . . ?
C8 C2 C1 119.86(15) . . ?
C3 C2 C1 120.48(14) . . ?
C2 C3 C4 119.74(15) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C6 C4 C3 120.04(15) . . ?
C6 C4 C5 118.48(14) . . ?
C3 C4 C5 121.47(15) . . ?
O4 C5 O3 124.14(16) . . ?
O4 C5 C4 122.15(15) . . ?
O3 C5 C4 113.71(13) . . ?
C7 C6 C4 120.56(15) . . ?
C7 C6 H6 119.7 . . ?
C4 C6 H6 119.7 . . ?
C6 C7 C8 118.97(15) . . ?
C6 C7 C9 122.84(15) . . ?
C8 C7 C9 118.18(15) . . ?
C2 C8 C7 120.92(16) . . ?
C2 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C7 C9 S1 118.30(13) . . ?
C7 C9 H9A 107.7 . . ?
S1 C9 H9A 107.7 . . ?
C7 C9 H9B 107.7 . . ?
S1 C9 H9B 107.7 . . ?
H9A C9 H9B 107.1 . . ?
C11 C10 C14 116.97(17) . . ?
C11 C10 S1 125.35(14) . . ?
C14 C10 S1 117.69(14) . . ?
C12 C11 C10 119.42(18) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N1 C12 C11 124.21(18) . . ?
N1 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
N1 C13 C14 123.92(17) . . ?
N1 C13 H13 118.0 . . ?
C14 C13 H13 118.0 . . ?
C13 C14 C10 119.67(17) . . ?
C13 C14 H14 120.2 . . ?
C10 C14 H14 120.2 . . ?
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
S1 C10 1.7566(18) . ?
S1 C9 1.8053(17) . ?
N1 C12 1.333(2) . ?
N1 C13 1.337(2) . ?
N1 Ni1 2.1438(15) 3 ?
N1 Co1 2.1438(15) 3 ?
Co1 O1 2.0819(11) . ?
Co1 O1 2.0820(11) 2_655 ?
Co1 O1W 2.1195(12) 2_655 ?
Co1 O1W 2.1195(12) . ?
Co1 N1 2.1438(15) 3_445 ?
Co1 N1 2.1438(15) 4_645 ?
O1 C1 1.255(2) . ?
O1W H1WB 0.8501 . ?
O1W H1WA 0.8500 . ?
O2 C1 1.257(2) . ?
O3 C5 1.319(2) . ?
O3 H3A 0.8200 . ?
O4 C5 1.213(2) . ?
C1 C2 1.509(2) . ?
C2 C8 1.389(2) . ?
C2 C3 1.391(2) . ?
C3 C4 1.392(2) . ?
C3 H3 0.9300 . ?
C4 C6 1.392(2) . ?
C4 C5 1.495(2) . ?
C6 C7 1.385(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.395(2) . ?
C7 C9 1.513(2) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.380(3) . ?
C10 C14 1.383(3) . ?
C11 C12 1.378(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.375(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
