#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:44:11 +0300 (Thu, 05 May 2022) $
#$Revision: 275018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/13/7061380.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_7061380
loop_
_publ_author_name
'Qin, Ling'
'Zheng, Qi-Ming'
'Liu, Jin-Liang'
'Zhou, Xiao-Yan'
'Wang, Yan-Qing'
'Zhang, Ming-Dao'
_publ_section_title
;
 Structural regulation of Co-based coordination polymers by adjusting
 solvent polarity toward electrocatalytic hydrogen evolution performance
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7355
_journal_page_last               7365
_journal_paper_doi               10.1039/D2NJ00945E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C18 H14 Co N4 O5 S'
_chemical_formula_sum            'C18 H14 Co N4 O5 S'
_chemical_formula_weight         457.335
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2022-03-04
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2022.02.18 svn.r4bb5f11b for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2022-03-09 deposited with the CCDC.	2022-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                108.489(10)
_cell_angle_beta                 108.478(9)
_cell_angle_gamma                105.102(9)
_cell_formula_units_Z            2
_cell_length_a                   10.0734(9)
_cell_length_b                   10.2855(12)
_cell_length_c                   10.6942(12)
_cell_measurement_reflns_used    7198
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      3.4
_cell_volume                     912.8(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_measured_fraction_theta_full 0.9961
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_Laue_measured_fraction_full 0.9961
_diffrn_reflns_Laue_measured_fraction_max 0.9955
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7198
_diffrn_reflns_point_group_measured_fraction_full 0.9961
_diffrn_reflns_point_group_measured_fraction_max 0.9955
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    1.095
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       block
_exptl_crystal_F_000             467.289
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.6420
_refine_diff_density_min         -0.6044
_refine_diff_density_rms         0.1421
_refine_ls_d_res_high            0.8108
_refine_ls_d_res_low             6.0249
_refine_ls_goodness_of_fit_ref   1.0630
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3571
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0630
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0219P)²+0.0803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0983
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              11
_reflns_limit_k_min              -12
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2641
_reflns_number_total             3571
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj00945e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7061379--7061381.cif.'
_cod_database_code               7061380
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1W(H1Wa,H1Wb)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11),
 C12(H12), C15(H15), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
C1 C 0.5643(5) 0.5117(4) 0.1929(4) 0.0427(11) Uani 1.000000 .
H1 H 0.4665(5) 0.4492(4) 0.1187(4) 0.0512(14) Uiso 1.000000 R
C2 C 0.6313(4) 0.6597(5) 0.2368(5) 0.0427(11) Uani 1.000000 .
H2 H 0.5889(4) 0.7177(5) 0.2003(5) 0.0513(14) Uiso 1.000000 R
C3 C 0.7862(4) 0.5877(4) 0.3637(4) 0.0253(9) Uani 1.000000 .
H3 H 0.8726(4) 0.5901(4) 0.4319(4) 0.0304(10) Uiso 1.000000 R
C4 C 0.8898(4) 0.8573(4) 0.4244(4) 0.0271(9) Uani 1.000000 .
C5 C 1.0393(4) 0.8821(4) 0.4524(4) 0.0314(9) Uani 1.000000 .
H5 H 1.0651(4) 0.8014(4) 0.4196(4) 0.0377(11) Uiso 1.000000 R
C6 C 0.8496(4) 0.9758(4) 0.4721(4) 0.0313(9) Uani 1.000000 .
H6 H 0.7485(4) 0.9593(4) 0.4532(4) 0.0375(11) Uiso 1.000000 R
C7 C 0.7888(4) 0.3860(4) 0.5939(4) 0.0272(9) Uani 1.000000 .
H7 H 0.8638(4) 0.4695(4) 0.6047(4) 0.0327(10) Uiso 1.000000 R
C8 C 0.5934(5) 0.1825(5) 0.5010(4) 0.0410(11) Uani 1.000000 .
H8 H 0.5050(5) 0.0977(5) 0.4329(4) 0.0492(13) Uiso 1.000000 R
C9 C 0.6600(4) 0.2217(5) 0.6464(4) 0.0421(11) Uani 1.000000 .
H9 H 0.6281(4) 0.1699(5) 0.6959(4) 0.0505(13) Uiso 1.000000 R
C10 C 0.8945(4) 0.4311(4) 0.8559(4) 0.0283(9) Uani 1.000000 .
C11 C 0.8480(4) 0.4229(4) 0.9622(4) 0.0339(10) Uani 1.000000 .
H11 H 0.7456(4) 0.3709(4) 0.9365(4) 0.0406(12) Uiso 1.000000 R
C12 C 1.0453(4) 0.5075(4) 0.8923(4) 0.0349(10) Uani 1.000000 .
H12 H 1.0757(4) 0.5124(4) 0.8197(4) 0.0419(12) Uiso 1.000000 R
C13 C 0.8442(4) 0.1764(5) 0.2465(4) 0.0294(9) Uani 1.000000 .
C14 C 0.9450(4) 0.1021(4) 0.2128(4) 0.0249(9) Uani 1.000000 .
C15 C 0.9103(4) -0.0475(4) 0.1488(4) 0.0295(9) Uani 1.000000 .
H15 H 0.8158(4) -0.1209(4) 0.1201(4) 0.0353(11) Uiso 1.000000 R
C16 C 1.0320(4) -0.0789(4) 0.1310(4) 0.0266(9) Uani 1.000000 .
H16 H 1.0275(4) -0.1753(4) 0.0900(4) 0.0319(11) Uiso 1.000000 R
C17 C 1.1574(4) 0.0472(4) 0.1802(4) 0.0223(8) Uani 1.000000 .
C18 C 1.3051(4) 0.0579(5) 0.1732(4) 0.0262(9) Uani 1.000000 .
Co1 Co 0.61732(5) 0.25162(5) 0.25033(5) 0.02170(15) Uani 1.000000 .
N1 N 0.6619(3) 0.4665(3) 0.2742(3) 0.0259(7) Uani 1.000000 .
N2 N 0.7744(3) 0.7084(3) 0.3458(3) 0.0274(7) Uani 1.000000 .
N3 N 0.6744(3) 0.2853(3) 0.4684(3) 0.0266(7) Uani 1.000000 .
N4 N 0.7840(3) 0.3533(3) 0.7056(3) 0.0285(7) Uani 1.000000 .
O1 O 0.7050(3) 0.0932(3) 0.2002(3) 0.0332(7) Uani 1.000000 .
O2 O 0.8965(3) 0.3150(3) 0.3157(3) 0.0386(7) Uani 1.000000 .
O3 O 1.3281(3) -0.0584(3) 0.1407(3) 0.0385(7) Uani 1.000000 .
O4 O 1.3948(3) 0.1859(3) 0.2028(3) 0.0335(7) Uani 1.000000 .
O1W O 0.5319(3) 0.1868(3) 0.0085(2) 0.0318(6) Uani 1.000000 .
S3 S 1.12749(10) 0.20660(11) 0.24978(10) 0.0286(2) Uani 1.000000 .
H1Wa H 0.587(2) 0.149(3) -0.0228(7) 0.0478(10) Uiso 1.000000 GR
H1Wb H 0.4437(13) 0.116(2) -0.0371(4) 0.0478(10) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C2 C1 H1 125.1(2) . . ?
N1 C1 H1 125.1(2) . . ?
N1 C1 C2 109.9(3) . . ?
H2 C2 C1 126.8(2) . . ?
N2 C2 C1 106.5(3) . . ?
N2 C2 H2 126.8(2) . . ?
N1 C3 H3 124.0(2) . . ?
N2 C3 H3 124.0(2) . . ?
N2 C3 N1 112.0(3) . . ?
C6 C4 C5 120.4(3) . . ?
N2 C4 C5 120.3(3) . . ?
N2 C4 C6 119.3(3) . . ?
H5 C5 C4 119.7(2) . . ?
C6 C5 C4 120.6(3) 2_776 . ?
C6 C5 H5 119.7(2) 2_776 . ?
C5 C6 C4 119.0(3) 2_776 . ?
H6 C6 C4 120.5(2) . . ?
H6 C6 C5 120.5(2) . 2_776 ?
N3 C7 H7 124.3(2) . . ?
N4 C7 H7 124.3(2) . . ?
N4 C7 N3 111.4(3) . . ?
C9 C8 H8 124.8(3) . . ?
N3 C8 H8 124.8(2) . . ?
N3 C8 C9 110.3(4) . . ?
H9 C9 C8 127.1(3) . . ?
N4 C9 C8 105.8(4) . . ?
N4 C9 H9 127.1(2) . . ?
C12 C10 C11 120.8(3) . . ?
N4 C10 C11 118.9(3) . . ?
N4 C10 C12 120.2(4) . . ?
H11 C11 C10 120.2(2) . . ?
C12 C11 C10 119.6(4) 2_767 . ?
C12 C11 H11 120.2(2) 2_767 . ?
C11 C12 C10 119.5(4) 2_767 . ?
H12 C12 C10 120.2(2) . . ?
H12 C12 C11 120.2(2) . 2_767 ?
O1 C13 C14 117.2(3) . . ?
O2 C13 C14 120.1(3) . . ?
O2 C13 O1 122.6(3) . . ?
C15 C14 C13 127.9(4) . . ?
S3 C14 C13 120.4(3) . . ?
S3 C14 C15 111.7(3) . . ?
H15 C15 C14 123.5(2) . . ?
C16 C15 C14 112.9(3) . . ?
C16 C15 H15 123.5(2) . . ?
H16 C16 C15 123.8(2) . . ?
C17 C16 C15 112.4(3) . . ?
C17 C16 H16 123.79(19) . . ?
C18 C17 C16 127.7(3) . . ?
S3 C17 C16 111.9(2) . . ?
S3 C17 C18 120.4(3) . . ?
O3 C18 C17 117.4(3) . . ?
O4 C18 C17 116.0(3) . . ?
O4 C18 O3 126.6(3) . . ?
N3 Co1 N1 100.61(12) . . y
O1 Co1 N1 138.36(12) . . y
O1 Co1 N3 95.76(10) . . y
O4 Co1 N1 98.33(11) 1_455 . y
O4 Co1 N3 91.36(11) 1_455 . y
O4 Co1 O1 119.40(11) 1_455 . y
O1W Co1 N1 85.54(11) . . y
O1W Co1 N3 172.49(11) . . y
O1W Co1 O1 82.19(9) . . y
O1W Co1 O4 83.44(10) . 1_455 y
C3 N1 C1 105.2(3) . . ?
Co1 N1 C1 125.9(2) . . ?
Co1 N1 C3 128.9(2) . . ?
C3 N2 C2 106.4(3) . . ?
C4 N2 C2 127.2(3) . . ?
C4 N2 C3 126.4(3) . . ?
C8 N3 C7 105.4(3) . . ?
Co1 N3 C7 133.0(3) . . ?
Co1 N3 C8 121.3(2) . . ?
C9 N4 C7 107.1(3) . . ?
C10 N4 C7 127.4(3) . . ?
C10 N4 C9 125.2(3) . . ?
Co1 O1 C13 100.6(2) . . ?
Co1 O4 C18 126.5(2) 1_655 . ?
H1Wa O1W Co1 109.3 . . ?
H1Wb O1W Co1 109.2 . . ?
H1Wb O1W H1Wa 104.5 . . ?
C17 S3 C14 91.04(17) . . ?
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
C1 H1 0.9300 . ?
C1 C2 1.343(5) . ?
C1 N1 1.375(4) . ?
C2 H2 0.9300 . ?
C2 N2 1.370(4) . ?
C3 H3 0.9300 . ?
C3 N1 1.307(4) . ?
C3 N2 1.344(4) . ?
C4 C5 1.374(5) . ?
C4 C6 1.380(4) . ?
C4 N2 1.427(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.366(5) 2_776 ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 N3 1.311(4) . ?
C7 N4 1.352(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.354(5) . ?
C8 N3 1.367(5) . ?
C9 H9 0.9300 . ?
C9 N4 1.366(5) . ?
C10 C11 1.377(5) . ?
C10 C12 1.373(5) . ?
C10 N4 1.431(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(5) 2_767 ?
C12 H12 0.9300 . ?
C13 C14 1.486(4) . ?
C13 O1 1.268(4) . ?
C13 O2 1.245(4) . ?
C14 C15 1.363(5) . ?
C14 S3 1.712(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.399(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.359(5) . ?
C17 C18 1.490(4) . ?
C17 S3 1.720(3) . ?
C18 O3 1.240(4) . ?
C18 O4 1.259(4) . ?
Co1 N1 2.051(3) . y
Co1 N3 2.103(3) . y
Co1 O1 2.055(2) . y
Co1 O4 2.002(2) 1_455 y
Co1 O1W 2.252(2) . y
O1W H1Wa 0.8500 . ?
O1W H1Wb 0.8500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1Wa O3 0.8500 1.880(3) 2.709(3) 164.6(2) 2_755
O1W H1Wb O1 0.8500 2.048(12) 2.817(4) 150(2) 2_655
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
C1 C2 N2 C3 -0.8(4) . . . . ?
C1 C2 N2 C4 178.6(3) . . . . ?
C1 N1 C3 N2 0.3(3) . . . . ?
C2 N2 C3 N1 0.3(3) . . . . ?
C2 N2 C4 C5 -137.0(4) . . . . ?
C2 N2 C4 C6 43.1(4) . . . . ?
C3 N2 C4 C5 42.3(4) . . . . ?
C3 N2 C4 C6 -137.6(4) . . . . ?
C4 C5 C6 C4 -0.1(4) . . 2_776 2_776 ?
C4 C6 C5 C4 0.1(4) . . 2_776 2_776 ?
C7 N3 C8 C9 -0.2(3) . . . . ?
C7 N4 C9 C8 -1.2(3) . . . . ?
C7 N4 C10 C11 154.6(4) . . . . ?
C7 N4 C10 C12 -28.1(4) . . . . ?
C8 C9 N4 C10 -175.6(3) . . . . ?
C9 N4 C10 C11 -32.2(4) . . . . ?
C9 N4 C10 C12 145.2(4) . . . . ?
C10 C11 C12 C10 -0.0(3) . . 2_767 2_767 ?
C10 C12 C11 C10 0.0(4) . . 2_767 2_767 ?
C13 C14 C15 C16 179.0(4) . . . . ?
C14 C15 C16 C17 -0.7(4) . . . . ?
C15 C16 C17 C18 -177.0(3) . . . . ?
C15 C16 C17 S3 0.2(3) . . . . ?
C16 C17 C18 O3 -12.5(4) . . . . ?
C16 C17 C18 O4 168.3(4) . . . . ?
C17 C18 O4 Co1 164.51(19) . . . 1_655 ?
