#------------------------------------------------------------------------------
#$Date: 2025-11-29 20:09:25 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303689 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/08/7250870.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_7250870
loop_
_publ_author_name
'Shi, Huatian'
'Liao, Yuluan'
'Li, Lianxiang'
'Sun, Po'
'wei, Xianwen'
'Yu, Weibin'
_publ_section_title
;
 Synergistic ligand--guest engineering for topological and functional
 control in cobalt(ii)-based metal--organic frameworks
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              6894
_journal_page_last               6904
_journal_paper_doi               10.1039/D5CE00801H
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C33 H20 Co N O4, 12[CH3OH]'
_chemical_formula_sum            'C45 H68 Co N O16'
_chemical_formula_weight         937.93
_space_group_crystal_system      tetragonal
_space_group_IT_number           137
_space_group_name_Hall           '-P 4ac 2a'
_space_group_name_H-M_alt        'P 42/n m c :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-11-30
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-07-24 deposited with the CCDC.	2025-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.239(3)
_cell_length_b                   15.239(3)
_cell_length_c                   22.553(5)
_cell_measurement_reflns_used    4645
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      19.938
_cell_measurement_theta_min      2.247
_cell_volume                     5237.4(19)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31782
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.613
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.390
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0659 before and 0.0587 after correction.
The Ratio of minimum to maximum transmission is 0.8833.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2501
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0863
_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)+(0.0100P)²+40.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1890
_refine_ls_wR_factor_ref         0.2028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1472
_reflns_number_total             2501
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00801h2.cif
_cod_data_source_block           T-MOF-1
_cod_depositor_comments
'Adding full bibliography for 7250870--7250873.cif.'
_cod_original_cell_volume        5237(2)
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               7250870
_shelx_shelxl_version_number     2018/3
_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_max   0.944
_shelx_estimated_absorpt_t_min   0.926
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 994 electrons were 
found in a volume of 3332Å³ in 1 void per unit cell. 
This is consistent with the presence of 
48[CH3OH] per Asymmetric Unit 
which account for 864 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z-1/2'
'y, x, 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
Co1 Co 0.750000 0.250000 0.31066(5) 0.0318(4) Uani 1 4 d S TU P . .
O1 O 0.6188(4) 0.250000 0.2996(2) 0.0596(17) Uani 1 2 d S TU P . .
O2 O 0.6170(4) 0.250000 0.2015(3) 0.0652(18) Uani 1 2 d S TU P . .
N1 N 0.750000 0.250000 0.4002(4) 0.055(2) Uani 1 4 d S TU P . .
C1 C 0.5812(5) 0.250000 0.2511(4) 0.0489(16) Uani 1 2 d S TU P . .
C2 C 0.4826(5) 0.250000 0.2526(4) 0.0569(18) Uani 1 2 d S TU P . .
C3 C 0.4345(7) 0.250000 0.1999(4) 0.087(3) Uani 1 2 d S TU P . .
H3 H 0.463494 0.250000 0.163599 0.104 Uiso 1 2 calc R U P . .
C4 C 0.3457(7) 0.250000 0.2016(5) 0.089(3) Uani 1 2 d S TU P . .
H4 H 0.315484 0.250000 0.165824 0.107 Uiso 1 2 calc R U P . .
C5 C 0.2990(5) 0.250000 0.2517(4) 0.070(2) Uani 1 2 d S TU P . .
C6 C 0.3454(7) 0.250000 0.3020(4) 0.084(3) Uani 1 2 d S TU P . .
H6 H 0.315888 0.250000 0.338067 0.100 Uiso 1 2 calc R U P . .
C7 C 0.4365(6) 0.250000 0.3017(4) 0.078(2) Uani 1 2 d S TU P . .
H7 H 0.466021 0.250000 0.337814 0.094 Uiso 1 2 calc R U P . .
C8 C 0.8231(6) 0.250000 0.4314(3) 0.062(2) Uani 1 2 d S TU P . .
H8 H 0.876105 0.250000 0.410999 0.075 Uiso 1 2 calc R U P . .
C9 C 0.8258(7) 0.250000 0.4938(4) 0.070(2) Uani 1 2 d S TU P . .
H9 H 0.879627 0.250000 0.513225 0.083 Uiso 1 2 calc R U P . .
C10 C 0.750000 0.250000 0.5259(5) 0.058(2) Uani 1 4 d S TU P . .
C11 C 0.750000 0.250000 0.5928(5) 0.063(3) Uani 1 4 d S TU P . .
C12 C 0.750000 0.3319(7) 0.6223(4) 0.071(2) Uani 1 2 d S TU P . .
C13 C 0.750000 0.4073(8) 0.5932(4) 0.092(3) Uani 1 2 d S TU P . .
H13 H 0.750000 0.407694 0.552012 0.110 Uiso 1 2 calc R U P . .
C14 C 0.750000 0.4834(9) 0.6234(5) 0.103(3) Uani 1 2 d S TU P . .
H14 H 0.750000 0.535565 0.602044 0.123 Uiso 1 2 calc R U P . .
C15 C 0.750000 0.4881(8) 0.6864(5) 0.101(3) Uani 1 2 d S TU P . .
H15 H 0.750000 0.541374 0.706478 0.121 Uiso 1 2 calc R U P . .
C16 C 0.750000 0.4106(7) 0.7150(4) 0.082(3) Uani 1 2 d S TU P . .
H16 H 0.750000 0.410941 0.756251 0.098 Uiso 1 2 calc R U P . .
C17 C 0.750000 0.3298(7) 0.6861(4) 0.069(2) Uani 1 2 d S TU P . .
C18 C 0.750000 0.250000 0.7158(4) 0.063(3) Uani 1 4 d S TU P . .
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'
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'
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
O1 Co1 Co1 82.91(17) 2_655 11_666 ?
O1 Co1 Co1 82.91(17) . 11_666 ?
O1 Co1 O1 165.8(3) . 2_655 ?
O1 Co1 O2 89.05(3) 2_655 11_666 ?
O1 Co1 O2 89.05(3) . 12_656 ?
O1 Co1 O2 89.05(3) 2_655 12_656 ?
O1 Co1 O2 89.05(3) . 11_666 ?
O1 Co1 N1 97.09(17) 2_655 . ?
O1 Co1 N1 97.09(17) . . ?
O2 Co1 Co1 82.28(17) 12_656 11_666 ?
O2 Co1 Co1 82.28(17) 11_666 11_666 ?
O2 Co1 O2 164.6(3) 12_656 11_666 ?
N1 Co1 Co1 180.0 . 11_666 ?
N1 Co1 O2 97.72(17) . 11_666 ?
N1 Co1 O2 97.72(17) . 12_656 ?
C1 O1 Co1 124.7(5) . . ?
C1 O2 Co1 123.7(5) . 11_666 ?
C8 N1 Co1 122.3(5) . . ?
C8 N1 Co1 122.3(5) 2_655 . ?
C8 N1 C8 115.4(9) 2_655 . ?
O1 C1 O2 126.4(7) . . ?
O1 C1 C2 116.3(8) . . ?
O2 C1 C2 117.3(8) . . ?
C3 C2 C1 120.3(9) . . ?
C7 C2 C1 123.7(9) . . ?
C7 C2 C3 116.0(8) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(10) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 118.1 . . ?
C5 C4 C3 123.9(10) . . ?
C5 C4 H4 118.1 . . ?
C4 C5 C5 122.2(6) . 2 ?
C6 C5 C4 115.9(8) . . ?
C6 C5 C5 121.9(6) . 2 ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.7(9) . . ?
C7 C6 H6 119.1 . . ?
C2 C7 C6 122.6(9) . . ?
C2 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
N1 C8 H8 118.0 . . ?
N1 C8 C9 124.0(9) . . ?
C9 C8 H8 118.0 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(9) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C9 115.9(11) . 2_655 ?
C9 C10 C11 122.0(5) 2_655 . ?
C9 C10 C11 122.1(5) . . ?
C12 C11 C10 118.1(5) . . ?
C12 C11 C10 118.1(5) 2_655 . ?
C12 C11 C12 123.9(11) 2_655 . ?
C11 C12 C17 116.8(10) . . ?
C13 C12 C11 122.2(8) . . ?
C13 C12 C17 121.0(10) . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.9(9) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 118.3 . . ?
C13 C14 C15 123.3(12) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 122.1 . . ?
C16 C15 C14 115.8(12) . . ?
C16 C15 H15 122.1 . . ?
C15 C16 H16 118.3 . . ?
C15 C16 C17 123.4(9) . . ?
C17 C16 H16 118.3 . . ?
C16 C17 C12 116.7(9) . . ?
C18 C17 C12 120.2(10) . . ?
C18 C17 C16 123.1(8) . . ?
C17 C18 C17 122.2(10) . 2_655 ?
C17 C18 C18 118.9(5) 2_655 11_667 ?
C17 C18 C18 118.9(5) . 11_667 ?
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
Co1 Co1 2.736(3) 11_666 ?
Co1 O1 2.015(6) . ?
Co1 O1 2.015(6) 2_655 ?
Co1 O2 2.046(6) 12_656 ?
Co1 O2 2.046(6) 11_666 ?
Co1 N1 2.019(8) . ?
O1 C1 1.236(10) . ?
O2 C1 1.243(10) . ?
N1 C8 1.318(10) 2_655 ?
N1 C8 1.318(10) . ?
C1 C2 1.503(10) . ?
C2 C3 1.397(13) . ?
C2 C7 1.312(12) . ?
C3 H3 0.9300 . ?
C3 C4 1.353(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.335(13) . ?
C5 C5 1.495(16) 2 ?
C5 C6 1.335(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(13) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.407(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.363(11) . ?
C10 C11 1.511(14) . ?
C11 C12 1.413(11) 2_655 ?
C11 C12 1.413(11) . ?
C12 C13 1.324(14) . ?
C12 C17 1.438(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.344(15) . ?
C14 H14 0.9300 . ?
C14 C15 1.421(14) . ?
C15 H15 0.9300 . ?
C15 C16 1.347(15) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(14) . ?
C17 C18 1.389(11) . ?
C18 C18 1.541(19) 11_667 ?
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
Co1 O1 C1 O2 0.000(1) . . . . ?
Co1 O1 C1 C2 180.000(1) . . . . ?
Co1 O2 C1 O1 0.000(1) 11_666 . . . ?
Co1 O2 C1 C2 180.000(1) 11_666 . . . ?
Co1 N1 C8 C9 180.000(1) . . . . ?
O1 C1 C2 C3 180.000(1) . . . . ?
O1 C1 C2 C7 0.000(1) . . . . ?
O2 C1 C2 C3 0.000(1) . . . . ?
O2 C1 C2 C7 180.000(1) . . . . ?
N1 C8 C9 C10 0.000(2) . . . . ?
C1 C2 C3 C4 180.000(1) . . . . ?
C1 C2 C7 C6 180.000(1) . . . . ?
C2 C3 C4 C5 0.000(1) . . . . ?
C3 C2 C7 C6 0.000(1) . . . . ?
C3 C4 C5 C5 180.000(1) . . . 2 ?
C3 C4 C5 C6 0.000(1) . . . . ?
C4 C5 C6 C7 0.000(1) . . . . ?
C5 C5 C6 C7 180.000(1) 2 . . . ?
C5 C6 C7 C2 0.000(2) . . . . ?
C7 C2 C3 C4 0.000(1) . . . . ?
C8 N1 C8 C9 0.000(2) 2_655 . . . ?
C8 C9 C10 C9 0.000(1) . . . 2_655 ?
C8 C9 C10 C11 180.000(2) . . . . ?
C9 C10 C11 C12 -90.000(3) . . . 2_655 ?
C9 C10 C11 C12 -90.000(3) 2_655 . . . ?
C9 C10 C11 C12 90.000(3) 2_655 . . 2_655 ?
C9 C10 C11 C12 90.000(3) . . . . ?
C10 C11 C12 C13 0.000(4) . . . . ?
C10 C11 C12 C17 180.000(3) . . . . ?
C11 C12 C13 C14 180.000(4) . . . . ?
C11 C12 C17 C16 180.000(3) . . . . ?
C11 C12 C17 C18 0.000(4) . . . . ?
C12 C11 C12 C13 180.000(4) 2_655 . . . ?
C12 C11 C12 C17 0.000(3) 2_655 . . . ?
C12 C13 C14 C15 0.000(6) . . . . ?
C12 C17 C18 C17 0.000(5) . . . 2_655 ?
C12 C17 C18 C18 180.000(3) . . . 11_667 ?
C13 C12 C17 C16 0.000(4) . . . . ?
C13 C12 C17 C18 180.000(3) . . . . ?
C13 C14 C15 C16 0.000(6) . . . . ?
C14 C15 C16 C17 0.000(5) . . . . ?
C15 C16 C17 C12 0.000(4) . . . . ?
C15 C16 C17 C18 180.000(3) . . . . ?
C16 C17 C18 C17 180.000(5) . . . 2_655 ?
C16 C17 C18 C18 0.000(4) . . . 11_667 ?
C17 C12 C13 C14 0.000(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.018 -0.956 -0.306 3331.8 994.2 '48 CH3OH'
