#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:26:41 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293793 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/87/7248762.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_7248762
loop_
_publ_author_name
'Zhang, Shu-Ran'
'Qin, Shao-Dan'
'Xu, Guang-Juan'
'Xie, Wei'
'Xu, Na'
'Jiang, Nan'
'Xu, Yan-Hong'
'Hu, Xiao-Li'
'Su, Zhong-Min'
_publ_section_title
;
 Co-based MOF as an efficient catalyst by peroxymonosulfate activation for
 degradation of tetracycline: synthesis and performance
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              3744
_journal_page_last               3753
_journal_paper_doi               10.1039/D4CE00350K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C68 H44 Co3 N4 O14'
_chemical_formula_sum            'C68 H Co3 N4 O14'
_chemical_formula_weight         1274.52
_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   geom
_audit_creation_date             2023-06-18
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-06-18 deposited with the CCDC.	2024-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                80.136(3)
_cell_angle_beta                 81.546(4)
_cell_angle_gamma                83.025(4)
_cell_formula_units_Z            1
_cell_length_a                   12.174(3)
_cell_length_b                   12.458(3)
_cell_length_c                   13.317(3)
_cell_measurement_reflns_used    1479
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.43
_cell_measurement_theta_min      2.45
_cell_volume                     1958.6(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_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  0.0542
_diffrn_reflns_av_unetI/netI     0.1164
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11626
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.797
_diffrn_reflns_theta_min         1.667
_exptl_absorpt_coefficient_mu    0.681
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_description       block
_exptl_crystal_F_000             630
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0557
_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)+(0.0694P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4077
_reflns_number_total             7475
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00350k2.cif
_cod_data_source_block           1_sq_sq
_cod_depositor_comments          'Adding full bibliography for 7248762.cif.'
_cod_database_code               7248762
_shelx_shelxl_version_number     2017/1
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C017(H01A,H01B)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N),
 C00O(H00O), C00Q(H00Q), C00T(H00T), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C011(H011), C012(H012), C013(H013), C014(H014), C016(H016),
 C018(H018), C019(H019)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
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
Co01 Co 0.000000 1.000000 1.000000 0.0383(2) Uani 1 2 d S T P . .
Co02 Co -0.14703(5) 1.00886(5) 0.77543(4) 0.03669(19) Uani 1 1 d . . . . .
O003 O 0.0130(2) 1.0393(2) 0.7257(2) 0.0451(8) Uani 1 1 d . . . . .
O004 O 0.8645(2) 0.9470(2) -0.0698(2) 0.0429(8) Uani 1 1 d . . . . .
O005 O 0.0978(2) 0.9821(3) 0.8672(2) 0.0479(8) Uani 1 1 d . . . . .
O006 O -0.0572(2) 1.1655(2) 0.9504(2) 0.0503(8) Uani 1 1 d . . . . .
O007 O 0.6978(3) 0.9530(3) -0.1173(2) 0.0576(9) Uani 1 1 d . . . . .
O008 O 0.7732(3) 0.1261(3) 0.6791(3) 0.0635(10) Uani 1 1 d . . . . .
N009 N -0.1403(3) 0.8825(3) 0.6917(3) 0.0454(10) Uani 1 1 d . . . . .
O00A O 0.7989(3) 0.1939(3) 0.8127(3) 0.0761(12) Uani 1 1 d . . . . .
N00B N -0.0823(3) 0.7841(3) 0.5681(3) 0.0526(11) Uani 1 1 d . . . . .
C00C C 0.5937(3) 0.7710(3) 0.3750(3) 0.0357(10) Uani 1 1 d . . . . .
C00D C 0.0972(4) 1.0004(3) 0.7716(3) 0.0373(10) Uani 1 1 d . . . . .
C00E C 0.6337(3) 0.6690(3) 0.4241(3) 0.0362(10) Uani 1 1 d . . . . .
H00E H 0.683571 0.623181 0.386787 0.043 Uiso 1 1 calc R . . . .
C00F C 0.6004(3) 0.6344(3) 0.5279(3) 0.0347(10) Uani 1 1 d . . . . .
C00G C 0.6424(3) 0.5249(3) 0.5804(3) 0.0352(10) Uani 1 1 d . . . . .
C00H C 0.2029(3) 0.9658(3) 0.7073(3) 0.0360(10) Uani 1 1 d . . . . .
C00I C 0.2099(4) 0.9755(3) 0.6002(3) 0.0409(11) Uani 1 1 d . . . . .
H00I H 0.151589 1.013375 0.566678 0.049 Uiso 1 1 calc R . . . .
C00J C 0.7857(4) 0.8202(3) 0.1240(3) 0.0398(11) Uani 1 1 d . . . . .
H00J H 0.860137 0.802977 0.099390 0.048 Uiso 1 1 calc R . . . .
C00K C 0.5250(3) 0.7033(3) 0.5820(3) 0.0383(10) Uani 1 1 d . . . . .
H00K H 0.502978 0.681180 0.651672 0.046 Uiso 1 1 calc R . . . .
C00L C 0.3031(3) 0.9290(3) 0.5438(3) 0.0382(11) Uani 1 1 d . . . . .
H00L H 0.307146 0.936974 0.472654 0.046 Uiso 1 1 calc R . . . .
C00M C 0.7157(4) 0.8840(3) 0.0595(3) 0.0411(11) Uani 1 1 d . . . . .
C00N C 0.7455(3) 0.7817(3) 0.2256(3) 0.0422(11) Uani 1 1 d . . . . .
H00N H 0.793519 0.738627 0.268064 0.051 Uiso 1 1 calc R . . . .
C00O C 0.5184(3) 0.8376(3) 0.4297(3) 0.0382(11) Uani 1 1 d . . . . .
H00O H 0.491500 0.905559 0.396684 0.046 Uiso 1 1 calc R . . . .
C00P C 0.6341(4) 0.8069(3) 0.2647(3) 0.0391(11) Uani 1 1 d . . . . .
C00Q C 0.3865(4) 0.8681(4) 0.6979(3) 0.0456(12) Uani 1 1 d . . . . .
H00Q H 0.447052 0.834520 0.730581 0.055 Uiso 1 1 calc R . . . .
C00R C 0.3899(4) 0.8711(3) 0.5922(3) 0.0403(11) Uani 1 1 d . . . . .
C00S C 0.4811(3) 0.8059(3) 0.5341(3) 0.0379(10) Uani 1 1 d . . . . .
C00T C 0.6977(4) 0.3317(4) 0.5772(3) 0.0446(11) Uani 1 1 d . . . . .
H00T H 0.707836 0.272692 0.541324 0.054 Uiso 1 1 calc R . . . .
C00U C 0.7598(4) 0.9302(4) -0.0471(3) 0.0407(11) Uani 1 1 d . . . . .
C00V C 0.7217(4) 0.3170(4) 0.6765(4) 0.0428(11) Uani 1 1 d . . . . .
C00W C 0.6033(4) 0.9068(4) 0.0969(3) 0.0500(13) Uani 1 1 d . . . . .
H00W H 0.554936 0.947613 0.053607 0.060 Uiso 1 1 calc R . . . .
C00X C 0.6581(4) 0.4352(3) 0.5301(3) 0.0429(11) Uani 1 1 d . . . . .
H00X H 0.641862 0.443868 0.462959 0.052 Uiso 1 1 calc R . . . .
C00Y C -0.0546(4) 0.8492(4) 0.6283(4) 0.0490(12) Uani 1 1 d . . . . .
H00Y H 0.017163 0.868802 0.625596 0.059 Uiso 1 1 calc R . . . .
C00Z C 0.2934(4) 0.9150(4) 0.7548(3) 0.0481(12) Uani 1 1 d . . . . .
H00Z H 0.292031 0.912097 0.825208 0.058 Uiso 1 1 calc R . . . .
C010 C 0.7674(4) 0.2070(4) 0.7256(4) 0.0509(13) Uani 1 1 d . . . . .
C011 C -0.2294(4) 0.8373(4) 0.6668(4) 0.0596(14) Uani 1 1 d . . . . .
H011 H -0.302913 0.847443 0.697418 0.072 Uiso 1 1 calc R . . . .
C012 C 0.5641(4) 0.8691(4) 0.1972(3) 0.0482(12) Uani 1 1 d . . . . .
H012 H 0.489201 0.885370 0.220965 0.058 Uiso 1 1 calc R . . . .
C013 C 0.7066(4) 0.4062(4) 0.7282(4) 0.0571(14) Uani 1 1 d . . . . .
H013 H 0.723249 0.397303 0.795310 0.069 Uiso 1 1 calc R . . . .
C014 C 0.6671(4) 0.5085(4) 0.6810(4) 0.0558(13) Uani 1 1 d . . . . .
H014 H 0.656880 0.567270 0.717185 0.067 Uiso 1 1 calc R . . . .
C015 C -0.0060(4) 0.6134(4) 0.4949(4) 0.0580(14) Uani 1 1 d . . . . .
C016 C -0.1937(5) 0.7765(4) 0.5916(4) 0.0674(16) Uani 1 1 d . . . . .
H016 H -0.236774 0.737113 0.561808 0.081 Uiso 1 1 calc R . . . .
C017 C -0.0085(5) 0.7381(4) 0.4837(4) 0.0749(17) Uani 1 1 d . . . . .
H01A H 0.066633 0.757166 0.482455 0.090 Uiso 1 1 calc R . . . .
H01B H -0.034028 0.770975 0.418681 0.090 Uiso 1 1 calc R . . . .
C018 C 0.0011(5) 0.5666(5) 0.4087(4) 0.0811(19) Uani 1 1 d . . . . .
H018 H 0.000398 0.611052 0.345041 0.097 Uiso 1 1 calc R . . . .
C019 C -0.0093(6) 0.5457(5) 0.5861(5) 0.096(2) Uani 1 1 d . . . . .
H019 H -0.017232 0.575455 0.646504 0.115 Uiso 1 1 calc R . . . .
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'
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'
H H 0.0000 0.0000 '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
O004 Co01 O004 180.0 1_456 2_676 ?
O005 Co01 O004 93.58(11) . 2_676 ?
O005 Co01 O004 93.58(11) 2_577 1_456 ?
O005 Co01 O004 86.42(11) 2_577 2_676 ?
O005 Co01 O004 86.42(11) . 1_456 ?
O005 Co01 O005 180.0 2_577 . ?
O005 Co01 O006 94.55(12) . . ?
O005 Co01 O006 85.45(12) 2_577 . ?
O005 Co01 O006 94.55(12) 2_577 2_577 ?
O005 Co01 O006 85.45(12) . 2_577 ?
O006 Co01 O004 89.44(11) 2_577 2_676 ?
O006 Co01 O004 90.56(11) 2_577 1_456 ?
O006 Co01 O004 90.56(11) . 2_676 ?
O006 Co01 O004 89.44(11) . 1_456 ?
O006 Co01 O006 180.0 2_577 . ?
O003 Co02 O004 100.35(12) . 1_456 ?
O003 Co02 O007 160.35(12) . 1_456 ?
O003 Co02 O008 99.99(13) . 1_465 ?
O003 Co02 N009 93.97(14) . . ?
O004 Co02 O007 60.02(11) 1_456 1_456 ?
O008 Co02 O004 143.94(14) 1_465 1_456 ?
O008 Co02 O007 97.45(13) 1_465 1_456 ?
O008 Co02 N009 97.39(15) 1_465 . ?
N009 Co02 O004 110.52(13) . 1_456 ?
N009 Co02 O007 92.69(14) . 1_456 ?
C00D O003 Co02 125.9(3) . . ?
Co02 O004 Co01 117.20(13) 1_654 1_654 ?
C00U O004 Co01 139.7(3) . 1_654 ?
C00U O004 Co02 94.8(2) . 1_654 ?
C00D O005 Co01 141.8(3) . . ?
C00U O007 Co02 86.6(3) . 1_654 ?
C010 O008 Co02 100.7(3) . 1_645 ?
C00Y N009 Co02 126.1(3) . . ?
C00Y N009 C011 104.2(4) . . ?
C011 N009 Co02 127.4(3) . . ?
C00Y N00B C016 107.1(4) . . ?
C00Y N00B C017 126.7(4) . . ?
C016 N00B C017 125.9(4) . . ?
C00E C00C C00P 119.7(4) . . ?
C00O C00C C00E 119.3(4) . . ?
C00O C00C C00P 121.0(4) . . ?
O003 C00D C00H 117.7(4) . . ?
O005 C00D O003 125.6(4) . . ?
O005 C00D C00H 116.5(4) . . ?
C00C C00E C00F 121.2(4) . . ?
C00E C00F C00G 121.3(4) . . ?
C00K C00F C00E 118.6(4) . . ?
C00K C00F C00G 120.1(4) . . ?
C00X C00G C00F 120.6(4) . . ?
C00X C00G C014 117.4(4) . . ?
C014 C00G C00F 122.1(4) . . ?
C00I C00H C00D 121.6(4) . . ?
C00Z C00H C00D 119.5(4) . . ?
C00Z C00H C00I 118.7(4) . . ?
C00L C00I C00H 120.5(4) . . ?
C00M C00J C00N 120.6(4) . . ?
C00F C00K C00S 121.6(4) . . ?
C00R C00L C00I 120.7(4) . . ?
C00J C00M C00U 120.6(4) . . ?
C00J C00M C00W 119.0(4) . . ?
C00W C00M C00U 120.4(4) . . ?
C00J C00N C00P 120.9(4) . . ?
C00C C00O C00S 121.7(4) . . ?
C00N C00P C00C 120.5(4) . . ?
C00N C00P C012 117.6(4) . . ?
C012 C00P C00C 121.9(4) . . ?
C00Z C00Q C00R 120.6(4) . . ?
C00L C00R C00Q 118.7(4) . . ?
C00L C00R C00S 120.6(4) . . ?
C00Q C00R C00S 120.6(4) . . ?
C00K C00S C00R 119.5(4) . . ?
C00O C00S C00K 117.6(4) . . ?
C00O C00S C00R 122.6(4) . . ?
C00V C00T C00X 120.0(4) . . ?
O004 C00U C00M 120.0(4) . . ?
O007 C00U O004 118.6(4) . . ?
O007 C00U C00M 121.4(4) . . ?
C00T C00V C010 119.9(4) . . ?
C00T C00V C013 119.0(4) . . ?
C013 C00V C010 121.0(4) . . ?
C012 C00W C00M 120.3(4) . . ?
C00G C00X C00T 121.9(4) . . ?
N009 C00Y N00B 112.4(4) . . ?
C00H C00Z C00Q 120.5(4) . . ?
O008 C010 C00V 119.4(4) . . ?
O00A C010 O008 119.6(5) . . ?
O00A C010 C00V 121.0(5) . . ?
C016 C011 N009 109.8(5) . . ?
C00W C012 C00P 121.6(4) . . ?
C014 C013 C00V 120.6(4) . . ?
C013 C014 C00G 121.2(5) . . ?
C018 C015 C017 118.9(5) . . ?
C019 C015 C017 123.8(5) . . ?
C019 C015 C018 117.3(5) . . ?
C011 C016 N00B 106.4(5) . . ?
N00B C017 C015 112.8(4) . . ?
C015 C018 C019 121.2(5) . 2_566 ?
C015 C019 C018 121.4(5) . 2_566 ?
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
Co01 O004 2.224(3) 2_676 ?
Co01 O004 2.224(3) 1_456 ?
Co01 O005 2.011(3) 2_577 ?
Co01 O005 2.012(3) . ?
Co01 O006 2.120(3) . ?
Co01 O006 2.120(3) 2_577 ?
Co02 O003 2.023(3) . ?
Co02 O004 2.092(3) 1_456 ?
Co02 O007 2.297(3) 1_456 ?
Co02 O008 2.026(3) 1_465 ?
Co02 N009 2.067(4) . ?
O003 C00D 1.273(5) . ?
O004 C00U 1.301(5) . ?
O005 C00D 1.255(5) . ?
O007 C00U 1.260(5) . ?
O008 C010 1.260(6) . ?
N009 C00Y 1.315(5) . ?
N009 C011 1.386(6) . ?
O00A C010 1.252(6) . ?
N00B C00Y 1.334(6) . ?
N00B C016 1.356(6) . ?
N00B C017 1.483(6) . ?
C00C C00E 1.392(5) . ?
C00C C00O 1.374(5) . ?
C00C C00P 1.488(5) . ?
C00D C00H 1.497(6) . ?
C00E C00F 1.391(5) . ?
C00F C00G 1.490(5) . ?
C00F C00K 1.388(5) . ?
C00G C00X 1.378(6) . ?
C00G C014 1.392(6) . ?
C00H C00I 1.402(5) . ?
C00H C00Z 1.383(6) . ?
C00I C00L 1.388(5) . ?
C00J C00M 1.382(6) . ?
C00J C00N 1.393(5) . ?
C00K C00S 1.408(5) . ?
C00L C00R 1.382(6) . ?
C00M C00U 1.485(6) . ?
C00M C00W 1.398(6) . ?
C00N C00P 1.398(6) . ?
C00O C00S 1.401(5) . ?
C00P C012 1.400(6) . ?
C00Q C00R 1.397(6) . ?
C00Q C00Z 1.393(6) . ?
C00R C00S 1.495(6) . ?
C00T C00V 1.372(6) . ?
C00T C00X 1.396(6) . ?
C00V C010 1.494(6) . ?
C00V C013 1.385(6) . ?
C00W C012 1.373(6) . ?
C011 C016 1.348(7) . ?
C013 C014 1.384(6) . ?
C015 C017 1.532(7) . ?
C015 C018 1.362(7) . ?
C015 C019 1.353(7) . ?
C018 C019 1.381(7) 2_566 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.042 0.500 0.000 692 135 ' '
