#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:40:46 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/70/7247046.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_7247046
loop_
_publ_author_name
'Wang, Sen'
'Xie, Fengxia'
'Zhang, Shiwen'
'Liang, Xiaoqiang'
'Gao, Qianhang'
'Chen, Yu'
'Zhang, Feng'
'Wen, Chen'
'Feng, Lei'
'Wan, Chengan'
_publ_section_title
;
 Water-assisted proton conduction regulated by hydrophilic groups in
 metallo-hydrogen-bonded organic frameworks:
 “like-attracts-like” between hydrophilic groups and water
 molecules
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4701
_journal_page_last               4715
_journal_paper_doi               10.1039/D3CE00438D
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C20 H20 Co N10 O2 S2,2(H2 O)'
_chemical_formula_sum            'C20 H24 Co N10 O4 S2'
_chemical_formula_weight         591.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2023-04-18 deposited with the CCDC.	2023-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                112.963(12)
_cell_angle_beta                 102.917(13)
_cell_angle_gamma                95.919(13)
_cell_formula_units_Z            1
_cell_length_a                   7.703(7)
_cell_length_b                   9.477(9)
_cell_length_c                   10.206(10)
_cell_measurement_reflns_used    5503
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.269
_cell_volume                     653.4(11)
_computing_cell_refinement       'SMART '
_computing_data_collection       'SMART (Brucker, 2008)'
_computing_data_reduction        'SANIT (Brucker, 2008) '
_computing_molecular_graphics    'SHELXTL(Brucker, 2008)'
_computing_publication_material  'SHELXTL(Brucker, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL(Brucker, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ' phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7731
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         2.263
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;Bruker,2008
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             305
_exptl_crystal_preparation       'proton conduction'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0320
_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)+(0.0629P)²+0.2897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2392
_reflns_number_total             2566
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00438d2.cif
_cod_data_source_block           Co-2PPA
_cod_depositor_comments
'Adding full bibliography for 7247046--7247047.cif.'
_cod_database_code               7247046
_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   0.819
_shelx_estimated_absorpt_t_max   0.846
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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
C1 C 0.7014(3) 0.2157(2) 0.5198(2) 0.0338(4) Uani 1 1 d . . . . .
C2 C 0.9190(3) -0.2340(2) 0.1598(2) 0.0396(5) Uani 1 1 d . . . . .
H2 H 0.9665 -0.3008 0.1982 0.048 Uiso 1 1 calc R U . . .
C3 C 0.8360(2) 0.0018(2) 0.1962(2) 0.0299(4) Uani 1 1 d . . . . .
H3 H 0.8230 0.0988 0.2607 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8650(3) -0.2845(3) 0.0071(3) 0.0478(6) Uani 1 1 d . . . . .
H4 H 0.8745 -0.3839 -0.0551 0.057 Uiso 1 1 calc R U . . .
C5 C 0.7966(3) -0.1857(3) -0.0524(2) 0.0420(5) Uani 1 1 d . . . . .
H5 H 0.7610 -0.2175 -0.1546 0.050 Uiso 1 1 calc R U . . .
C6 C 0.7820(2) -0.0371(2) 0.0441(2) 0.0291(4) Uani 1 1 d . . . . .
C7 C 0.7089(2) 0.0787(2) -0.0070(2) 0.0290(4) Uani 1 1 d . . . . .
C8 C 0.6390(3) 0.0453(2) -0.1564(2) 0.0370(4) Uani 1 1 d . . . . .
H8 H 0.6357 -0.0513 -0.2314 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6381(3) 0.3232(2) 0.0584(2) 0.0388(5) Uani 1 1 d . . . . .
C10 C 0.5744(3) 0.1632(3) -0.1879(2) 0.0402(5) Uani 1 1 d . . . . .
H10 H 0.5304 0.1444 -0.2871 0.048 Uiso 1 1 calc R U . . .
Co1 Co 1.0000 0.0000 0.5000 0.02937(14) Uani 1 2 d S . P . .
N1 N 0.7876(2) 0.1213(2) 0.5154(2) 0.0412(4) Uani 1 1 d . . . . .
N2 N 0.9055(2) -0.09139(19) 0.25561(18) 0.0324(4) Uani 1 1 d . . . . .
N3 N 0.7116(2) 0.2192(2) 0.10125(18) 0.0372(4) Uani 1 1 d . . . . .
N4 N 0.5717(2) 0.3027(2) -0.08386(19) 0.0397(4) Uani 1 1 d . . . . .
N5 N 0.6338(3) 0.4613(2) 0.1675(2) 0.0634(7) Uani 1 1 d . . . . .
H5A H 0.6543 0.4703 0.2553 0.076 Uiso 1 1 d R U . . .
H5B H 0.5826 0.5205 0.1482 0.076 Uiso 1 1 d R U . . .
O1 O 1.1615(2) 0.20256(18) 0.51364(18) 0.0472(4) Uani 1 1 d . . . . .
H1A H 1.2680 0.2135 0.5169 0.057 Uiso 1 1 d R U . . .
H1B H 1.1272 0.2513 0.4671 0.057 Uiso 1 1 d R U . . .
O2 O 0.0316(3) 0.3738(2) 0.3676(2) 0.0775(6) Uani 1 1 d . . . . .
H2A H 0.1194 0.4597 0.3838 0.093 Uiso 1 1 d R U . . .
H2B H -0.0624 0.3362 0.2738 0.093 Uiso 1 1 d R U . . .
S1 S 0.57958(9) 0.34881(8) 0.52326(9) 0.0600(2) 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'
S S 0.1246 0.1234 '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
N1 C1 S1 179.07(19) . . ?
N2 C2 C4 122.75(19) . . ?
N2 C2 H2 118.6 . . ?
C4 C2 H2 118.6 . . ?
N2 C3 C6 124.46(18) . . ?
N2 C3 H3 117.8 . . ?
C6 C3 H3 117.8 . . ?
C2 C4 C5 119.5(2) . . ?
C2 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C3 C6 C5 117.28(18) . . ?
C3 C6 C7 118.93(17) . . ?
C5 C6 C7 123.78(18) . . ?
N3 C7 C8 121.11(18) . . ?
N3 C7 C6 116.05(17) . . ?
C8 C7 C6 122.83(18) . . ?
C10 C8 C7 116.72(19) . . ?
C10 C8 H8 121.6 . . ?
C7 C8 H8 121.6 . . ?
N3 C9 N4 125.60(19) . . ?
N3 C9 N5 117.1(2) . . ?
N4 C9 N5 117.30(19) . . ?
N4 C10 C8 123.90(19) . . ?
N4 C10 H10 118.0 . . ?
C8 C10 H10 118.0 . . ?
N1 Co1 N1 180.0 2_756 . ?
N1 Co1 O1 92.53(10) 2_756 . ?
N1 Co1 O1 87.47(10) . . ?
N1 Co1 O1 87.47(10) 2_756 2_756 ?
N1 Co1 O1 92.53(10) . 2_756 ?
O1 Co1 O1 180.0 . 2_756 ?
N1 Co1 N2 90.36(7) 2_756 . ?
N1 Co1 N2 89.64(7) . . ?
O1 Co1 N2 90.36(7) . . ?
O1 Co1 N2 89.64(7) 2_756 . ?
N1 Co1 N2 89.64(7) 2_756 2_756 ?
N1 Co1 N2 90.36(7) . 2_756 ?
O1 Co1 N2 89.64(7) . 2_756 ?
O1 Co1 N2 90.36(7) 2_756 2_756 ?
N2 Co1 N2 180.0 . 2_756 ?
C1 N1 Co1 162.29(18) . . ?
C3 N2 C2 116.98(18) . . ?
C3 N2 Co1 118.47(13) . . ?
C2 N2 Co1 124.50(13) . . ?
C7 N3 C9 117.30(18) . . ?
C10 N4 C9 115.24(18) . . ?
C9 N5 H5A 119.1 . . ?
C9 N5 H5B 120.5 . . ?
H5A N5 H5B 117.3 . . ?
Co1 O1 H1A 125.2 . . ?
Co1 O1 H1B 124.1 . . ?
H1A O1 H1B 100.5 . . ?
H2A O2 H2B 112.9 . . ?
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 N1 1.161(3) . ?
C1 S1 1.642(2) . ?
C2 N2 1.355(3) . ?
C2 C4 1.385(4) . ?
C2 H2 0.9300 . ?
C3 N2 1.343(3) . ?
C3 C6 1.397(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.495(3) . ?
C7 N3 1.353(3) . ?
C7 C8 1.392(3) . ?
C8 C10 1.386(3) . ?
C8 H8 0.9300 . ?
C9 N3 1.350(3) . ?
C9 N4 1.355(3) . ?
C9 N5 1.357(3) . ?
C10 N4 1.340(3) . ?
C10 H10 0.9300 . ?
Co1 N1 2.094(2) 2_756 ?
Co1 N1 2.094(2) . ?
Co1 O1 2.115(2) . ?
Co1 O1 2.115(2) 2_756 ?
Co1 N2 2.208(3) . ?
Co1 N2 2.208(3) 2_756 ?
N5 H5A 0.8420 . ?
N5 H5B 0.7792 . ?
O1 H1A 0.8072 . ?
O1 H1B 0.8051 . ?
O2 H2A 0.9375 . ?
O2 H2B 0.9692 . ?
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
C3 H3 N1 0.93 2.60 3.128(4) 116.3 .
C3 H3 O2 0.93 2.59 3.267(4) 130.2 1_655
N5 H5B N4 0.78 2.36 3.139(3) 178.7 2_665
O1 H1A S1 0.81 2.58 3.337(3) 157.4 1_655
O1 H1B O2 0.81 1.92 2.722(3) 174.9 1_655
O2 H2A S1 0.94 2.52 3.424(3) 160.7 2_666
O2 H2B N3 0.97 2.02 2.961(3) 164.0 1_455
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
N2 C2 C4 C5 1.1(4) . . . . ?
C2 C4 C5 C6 -0.7(4) . . . . ?
N2 C3 C6 C5 2.1(3) . . . . ?
N2 C3 C6 C7 -179.23(17) . . . . ?
C4 C5 C6 C3 -0.8(3) . . . . ?
C4 C5 C6 C7 -179.4(2) . . . . ?
C3 C6 C7 N3 4.1(3) . . . . ?
C5 C6 C7 N3 -177.29(19) . . . . ?
C3 C6 C7 C8 -174.90(18) . . . . ?
C5 C6 C7 C8 3.7(3) . . . . ?
N3 C7 C8 C10 0.5(3) . . . . ?
C6 C7 C8 C10 179.51(18) . . . . ?
C7 C8 C10 N4 -1.9(3) . . . . ?
C6 C3 N2 C2 -1.7(3) . . . . ?
C6 C3 N2 Co1 175.74(14) . . . . ?
C4 C2 N2 C3 0.1(3) . . . . ?
C4 C2 N2 Co1 -177.20(17) . . . . ?
C8 C7 N3 C9 2.3(3) . . . . ?
C6 C7 N3 C9 -176.77(18) . . . . ?
N4 C9 N3 C7 -4.3(3) . . . . ?
N5 C9 N3 C7 177.1(2) . . . . ?
C8 C10 N4 C9 0.2(3) . . . . ?
N3 C9 N4 C10 3.0(3) . . . . ?
N5 C9 N4 C10 -178.4(2) . . . . ?
