#------------------------------------------------------------------------------
#$Date: 2020-10-06 08:51:21 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257221 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/81/1558150.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_1558150
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 Co0.79 Fe0.21 N2 O10 S2'
_chemical_formula_weight         670.89
_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                 92.862(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1868(4)
_cell_length_b                   12.2668(3)
_cell_length_c                   11.4817(2)
_cell_measurement_reflns_used    1353
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.2
_cell_measurement_theta_min      4.38
_cell_volume                     2839.64(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5079
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.994
_diffrn_reflns_theta_min         4.219
_exptl_absorpt_coefficient_mu    6.556
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       block
_exptl_crystal_F_000             1379
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0325
_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)+(0.0575P)²+1.9229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2431
_reflns_number_total             2543
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cy00567c2.cif
_cod_data_source_block           CoFe
_cod_depositor_comments
;Adding full bibliography for 1558149--1558151.cif.

 Adding full bibliography for 1558149--1558151.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1558150
_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   0.440
_shelx_estimated_absorpt_t_max   0.560
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 0.10312(3) 0.51920(5) 0.65320(4) 0.03561(16) Uani 1 1 d . . . . .
Co1 Co 0.5000 0.38765(3) 0.2500 0.02550(14) Uani 0.79 2 d S T P . .
Fe1 Fe 0.5000 0.38765(3) 0.2500 0.02550(14) Uani 0.21 2 d S T P . .
O1 O 0.40586(7) 0.38200(11) 0.31779(14) 0.0326(3) Uani 1 1 d . . . . .
O1W O 0.52702(7) 0.51461(13) 0.37100(14) 0.0395(4) Uani 1 1 d . . . . .
H1WA H 0.4927 0.5447 0.3964 0.059 Uiso 1 1 d R U . . .
H1WB H 0.5513 0.5610 0.3385 0.059 Uiso 1 1 d R U . . .
O2 O 0.39056(7) 0.55250(11) 0.37814(14) 0.0321(3) Uani 1 1 d . . . . .
O3 O 0.18869(7) 0.19708(13) 0.21806(13) 0.0377(4) Uani 1 1 d . . . . .
H3 H 0.1638 0.1517 0.1867 0.056 Uiso 1 1 calc R U . . .
O4 O 0.11115(8) 0.20071(15) 0.34964(15) 0.0452(4) Uani 1 1 d . . . . .
N1 N 0.03367(8) 0.76700(14) 0.37731(15) 0.0314(4) Uani 1 1 d . . . . .
C1 C 0.37243(9) 0.45533(15) 0.36300(16) 0.0236(4) Uani 1 1 d . . . . .
C2 C 0.30503(9) 0.42280(15) 0.40270(16) 0.0233(4) Uani 1 1 d . . . . .
C3 C 0.26899(9) 0.33976(15) 0.34554(16) 0.0232(4) Uani 1 1 d . . . . .
H3A H 0.2873 0.3018 0.2848 0.028 Uiso 1 1 calc R U . . .
C4 C 0.20568(9) 0.31401(15) 0.37969(16) 0.0234(4) Uani 1 1 d . . . . .
C5 C 0.16340(9) 0.23131(15) 0.31497(17) 0.0270(4) Uani 1 1 d . . . . .
C6 C 0.17984(9) 0.36685(16) 0.47456(17) 0.0266(4) Uani 1 1 d . . . . .
H6 H 0.1380 0.3479 0.4985 0.032 Uiso 1 1 calc R U . . .
C7 C 0.21597(9) 0.44764(16) 0.53376(16) 0.0259(4) Uani 1 1 d . . . . .
C8 C 0.27795(9) 0.47673(16) 0.49529(17) 0.0269(4) Uani 1 1 d . . . . .
H8 H 0.3015 0.5331 0.5323 0.032 Uiso 1 1 calc R U . . .
C9 C 0.19166(10) 0.50481(19) 0.64038(18) 0.0348(5) Uani 1 1 d . . . . .
H9A H 0.2110 0.5772 0.6432 0.042 Uiso 1 1 calc R U . . .
H9B H 0.2092 0.4658 0.7086 0.042 Uiso 1 1 calc R U . . .
C10 C 0.08004(11) 0.61522(16) 0.54530(18) 0.0304(4) Uani 1 1 d . . . . .
C11 C 0.11842(14) 0.6469(3) 0.4555(3) 0.0626(9) Uani 1 1 d . . . . .
H11 H 0.1609 0.6189 0.4497 0.075 Uiso 1 1 calc R U . . .
C12 C 0.09318(14) 0.7206(3) 0.3742(3) 0.0623(9) Uani 1 1 d . . . . .
H12 H 0.1195 0.7392 0.3130 0.075 Uiso 1 1 calc R U . . .
C13 C -0.00199(11) 0.7380(2) 0.4668(2) 0.0439(6) Uani 1 1 d . . . . .
H13 H -0.0435 0.7699 0.4728 0.053 Uiso 1 1 calc R U . . .
C14 C 0.01862(12) 0.6640(2) 0.5508(2) 0.0462(6) Uani 1 1 d . . . . .
H14 H -0.0087 0.6468 0.6110 0.055 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 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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 103.68(10) . . ?
O1 Co1 O1 176.20(8) 2_655 . ?
O1 Co1 O1W 93.38(6) 2_655 . ?
O1 Co1 O1W 89.39(6) . . ?
O1 Co1 O1W 89.39(6) 2_655 2_655 ?
O1 Co1 O1W 93.37(6) . 2_655 ?
O1W Co1 O1W 86.58(9) . 2_655 ?
O1 Co1 N1 89.23(6) 2_655 4_545 ?
O1 Co1 N1 88.17(6) . 4_545 ?
O1W Co1 N1 175.58(6) . 4_545 ?
O1W Co1 N1 89.88(7) 2_655 4_545 ?
O1 Co1 N1 88.17(6) 2_655 3_545 ?
O1 Co1 N1 89.23(6) . 3_545 ?
O1W Co1 N1 89.88(7) . 3_545 ?
O1W Co1 N1 175.58(6) 2_655 3_545 ?
N1 Co1 N1 93.78(9) 4_545 3_545 ?
C1 O1 Co1 130.48(12) . . ?
Co1 O1W H1WA 110.7 . . ?
Co1 O1W H1WB 109.7 . . ?
H1WA O1W H1WB 111.0 . . ?
C5 O3 H3 109.5 . . ?
C12 N1 C13 115.48(19) . . ?
C12 N1 Fe1 121.79(15) . 3_455 ?
C13 N1 Fe1 122.65(14) . 3_455 ?
C12 N1 Co1 121.79(15) . 3_455 ?
C13 N1 Co1 122.65(14) . 3_455 ?
Fe1 N1 Co1 0.0 3_455 3_455 ?
O1 C1 O2 125.40(17) . . ?
O1 C1 C2 116.59(16) . . ?
O2 C1 C2 118.01(17) . . ?
C8 C2 C3 119.48(17) . . ?
C8 C2 C1 120.05(17) . . ?
C3 C2 C1 120.47(17) . . ?
C4 C3 C2 119.83(17) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C6 C4 C3 120.02(17) . . ?
C6 C4 C5 118.50(16) . . ?
C3 C4 C5 121.47(17) . . ?
O4 C5 O3 124.23(18) . . ?
O4 C5 C4 122.20(19) . . ?
O3 C5 C4 113.57(16) . . ?
C7 C6 C4 120.51(17) . . ?
C7 C6 H6 119.7 . . ?
C4 C6 H6 119.7 . . ?
C6 C7 C8 119.05(17) . . ?
C6 C7 C9 122.90(18) . . ?
C8 C7 C9 118.03(18) . . ?
C2 C8 C7 120.99(18) . . ?
C2 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C7 C9 S1 118.19(15) . . ?
C7 C9 H9A 107.8 . . ?
S1 C9 H9A 107.8 . . ?
C7 C9 H9B 107.8 . . ?
S1 C9 H9B 107.8 . . ?
H9A C9 H9B 107.1 . . ?
C11 C10 C14 116.9(2) . . ?
C11 C10 S1 125.38(18) . . ?
C14 C10 S1 117.77(17) . . ?
C10 C11 C12 119.3(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
N1 C12 C11 124.4(2) . . ?
N1 C12 H12 117.8 . . ?
C11 C12 H12 117.8 . . ?
N1 C13 C14 124.1(2) . . ?
N1 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C13 C14 C10 119.7(2) . . ?
C13 C14 H14 120.1 . . ?
C10 C14 H14 120.1 . . ?
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 1.755(2) . ?
S1 C9 1.809(2) . ?
Co1 O1 2.0904(14) 2_655 ?
Co1 O1 2.0904(14) . ?
Co1 O1W 2.1394(15) . ?
Co1 O1W 2.1395(15) 2_655 ?
Co1 N1 2.1656(17) 4_545 ?
Co1 N1 2.1656(17) 3_545 ?
O1 C1 1.253(2) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2 C1 1.256(2) . ?
O3 C5 1.316(2) . ?
O3 H3 0.8200 . ?
O4 C5 1.206(2) . ?
N1 C12 1.331(3) . ?
N1 C13 1.332(3) . ?
N1 Fe1 2.1657(17) 3_455 ?
N1 Co1 2.1657(17) 3_455 ?
C1 C2 1.510(3) . ?
C2 C8 1.387(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.392(3) . ?
C3 H3A 0.9300 . ?
C4 C6 1.391(3) . ?
C4 C5 1.499(3) . ?
C6 C7 1.388(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(3) . ?
C7 C9 1.514(3) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.377(3) . ?
C10 C14 1.381(3) . ?
C11 C12 1.379(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.374(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
