#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:27:29 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249375.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_7249375
loop_
_publ_author_name
'Tian, Zhengfang'
'Yang, Shun-Yi'
'Zhu, Junlun'
'Ruan, Zhijun'
'Shao, Dong'
_publ_section_title
;
 Topological and magnetic regulation in three cobalt(ii) coordination
 polymers constructed using a mixed bipyrimidine--tetracarboxylate
 strategy
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              5933
_journal_page_last               5940
_journal_paper_doi               10.1039/D4CE00902A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C18 H9 Co N4 O8'
_chemical_formula_sum            'C18 H9 Co N4 O8'
_chemical_formula_weight         468.22
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-07-25
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-28 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                110.011(3)
_cell_angle_beta                 94.217(3)
_cell_angle_gamma                107.725(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5279(8)
_cell_length_b                   9.8241(9)
_cell_length_c                   11.5691(8)
_cell_measurement_reflns_used    2551
_cell_measurement_temperature    190.00
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.36
_cell_volume                     850.22(13)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      190.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0914
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19142
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.409
_diffrn_reflns_theta_min         2.357
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0404
_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)+(0.0350P)²+0.5717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2834
_reflns_number_total             3490
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00902a2.cif
_cod_data_source_block           Co3
_cod_depositor_comments
'Adding full bibliography for 7249374--7249376.cif.'
_cod_database_code               7249375
_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.
;
_shelx_estimated_absorpt_t_max   0.938
_shelx_estimated_absorpt_t_min   0.873
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C15(H15), C17(H17)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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
Co1 Co 0.89423(5) 0.67304(4) 0.87704(4) 0.01442(12) Uani 1 1 d . . . . .
O1 O 0.0858(3) 0.4534(2) 0.29929(19) 0.0214(5) Uani 1 1 d . . . . .
O2 O 0.6577(3) 0.9012(2) 0.9020(2) 0.0234(5) Uani 1 1 d . . . . .
O3 O 0.3962(3) 0.3326(3) 0.5850(2) 0.0304(6) Uani 1 1 d . . . . .
H3 H 0.392123 0.259426 0.608048 0.046 Uiso 1 1 calc R U . . .
O4 O 0.6607(3) 0.6601(2) 0.8155(2) 0.0207(5) Uani 1 1 d . . . . .
O5 O 0.4172(3) 1.0887(2) 0.6315(2) 0.0250(5) Uani 1 1 d . . . . .
O6 O 0.3226(3) 0.4321(2) 0.7692(2) 0.0221(5) Uani 1 1 d . . . . .
O7 O 0.1047(3) 0.6877(3) 0.3119(2) 0.0318(6) Uani 1 1 d . . . . .
O8 O 0.2251(3) 0.9491(3) 0.4596(2) 0.0278(5) Uani 1 1 d . . . . .
N1 N 0.9982(3) 0.8781(3) 0.8431(2) 0.0155(5) Uani 1 1 d . . . . .
N2 N 0.7963(3) 0.4840(3) 0.9314(2) 0.0162(5) Uani 1 1 d . . . . .
N3 N 1.0668(3) 1.1500(3) 0.9404(2) 0.0152(5) Uani 1 1 d . . . . .
N4 N 0.8799(3) 0.3410(3) 1.0372(2) 0.0148(5) Uani 1 1 d . . . . .
C1 C 0.4677(4) 0.7274(3) 0.7106(3) 0.0159(6) Uani 1 1 d . . . . .
C2 C 0.6063(4) 0.7698(3) 0.8206(3) 0.0159(6) Uani 1 1 d . . . . .
C3 C 0.1366(4) 0.5971(3) 0.3583(3) 0.0181(6) Uani 1 1 d . . . . .
C4 C 0.3673(4) 0.5749(3) 0.6374(3) 0.0152(6) Uani 1 1 d . . . . .
C5 C 0.2610(4) 0.5440(3) 0.5277(3) 0.0174(6) Uani 1 1 d . . . . .
H5 H 0.196199 0.439316 0.476644 0.021 Uiso 1 1 calc R U . . .
C6 C 0.7190(4) 0.2504(3) 1.0167(3) 0.0191(6) Uani 1 1 d . . . . .
H6 H 0.691819 0.169451 1.047182 0.023 Uiso 1 1 calc R U . . .
C7 C 0.6357(4) 0.3933(3) 0.9123(3) 0.0194(6) Uani 1 1 d . . . . .
H7 H 0.550213 0.412744 0.870114 0.023 Uiso 1 1 calc R U . . .
C8 C 1.0181(3) 1.0075(3) 0.9408(3) 0.0135(6) Uani 1 1 d . . . . .
C9 C 0.2451(4) 0.6601(3) 0.4890(3) 0.0157(6) Uani 1 1 d . . . . .
C10 C 0.3373(4) 0.8156(3) 0.5681(3) 0.0164(6) Uani 1 1 d . . . . .
C11 C 1.0206(4) 0.8921(4) 0.7340(3) 0.0195(6) Uani 1 1 d . . . . .
H11 H 1.007850 0.802376 0.662499 0.023 Uiso 1 1 calc R U . . .
C12 C 0.4479(4) 0.8443(3) 0.6756(3) 0.0166(6) Uani 1 1 d . . . . .
H12 H 0.513059 0.948649 0.727388 0.020 Uiso 1 1 calc R U . . .
C13 C 1.0618(4) 1.0335(4) 0.7225(3) 0.0202(7) Uani 1 1 d . . . . .
H13 H 1.072256 1.042029 0.643895 0.024 Uiso 1 1 calc R U . . .
C14 C 0.9111(4) 0.4523(3) 0.9914(3) 0.0145(6) Uani 1 1 d . . . . .
C15 C 1.0873(4) 1.1621(4) 0.8302(3) 0.0196(6) Uani 1 1 d . . . . .
H15 H 1.120229 1.261511 0.825984 0.023 Uiso 1 1 calc R U . . .
C16 C 0.3296(4) 0.9613(3) 0.5526(3) 0.0175(6) Uani 1 1 d . . . . .
C17 C 0.5918(4) 0.2721(4) 0.9524(3) 0.0203(6) Uani 1 1 d . . . . .
H17 H 0.478193 0.205955 0.936335 0.024 Uiso 1 1 calc R U . . .
C18 C 0.3624(4) 0.4404(3) 0.6732(3) 0.0180(6) 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'
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 N1 89.26(9) 2_666 . ?
O1 Co1 N2 96.65(9) 2_666 . ?
O1 Co1 N3 164.72(9) 2_666 2_777 ?
O1 Co1 N4 92.40(9) 2_666 2_767 ?
O4 Co1 O1 92.20(9) . 2_666 ?
O4 Co1 N1 90.33(9) . . ?
O4 Co1 N2 91.10(9) . . ?
O4 Co1 N3 96.31(9) . 2_777 ?
O4 Co1 N4 168.54(9) . 2_767 ?
N1 Co1 N3 78.05(9) . 2_777 ?
N1 Co1 N4 100.22(9) . 2_767 ?
N2 Co1 N1 173.86(9) . . ?
N2 Co1 N3 95.86(9) . 2_777 ?
N2 Co1 N4 77.94(9) . 2_767 ?
N3 Co1 N4 81.66(9) 2_777 2_767 ?
C3 O1 Co1 130.07(19) . 2_666 ?
C18 O3 H3 109.5 . . ?
C2 O4 Co1 129.05(19) . . ?
C8 N1 Co1 113.86(18) . . ?
C8 N1 C11 116.8(2) . . ?
C11 N1 Co1 128.4(2) . . ?
C7 N2 Co1 128.4(2) . . ?
C14 N2 Co1 114.72(19) . . ?
C14 N2 C7 116.9(2) . . ?
C8 N3 Co1 113.10(18) . 2_777 ?
C8 N3 C15 116.8(3) . . ?
C15 N3 Co1 130.1(2) . 2_777 ?
C6 N4 Co1 130.07(19) . 2_767 ?
C14 N4 Co1 113.10(19) . 2_767 ?
C14 N4 C6 116.7(3) . . ?
C4 C1 C2 122.6(2) . . ?
C4 C1 C12 118.3(3) . . ?
C12 C1 C2 118.8(3) . . ?
O2 C2 O4 126.6(3) . . ?
O2 C2 C1 119.4(3) . . ?
O4 C2 C1 114.0(3) . . ?
O1 C3 O7 122.5(3) . . ?
O1 C3 C9 116.6(2) . . ?
O7 C3 C9 120.8(3) . . ?
C1 C4 C18 123.4(3) . . ?
C5 C4 C1 119.1(3) . . ?
C5 C4 C18 117.5(3) . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C9 122.9(3) . . ?
C9 C5 H5 118.6 . . ?
N4 C6 H6 119.2 . . ?
N4 C6 C17 121.6(3) . . ?
C17 C6 H6 119.2 . . ?
N2 C7 H7 119.3 . . ?
N2 C7 C17 121.5(3) . . ?
C17 C7 H7 119.3 . . ?
N1 C8 N3 125.7(3) . . ?
N1 C8 C8 117.4(3) . 2_777 ?
N3 C8 C8 116.9(3) . 2_777 ?
C5 C9 C3 113.2(3) . . ?
C5 C9 C10 118.0(3) . . ?
C10 C9 C3 128.5(3) . . ?
C9 C10 C16 127.8(3) . . ?
C12 C10 C9 118.2(3) . . ?
C12 C10 C16 113.9(3) . . ?
N1 C11 H11 119.1 . . ?
N1 C11 C13 121.7(3) . . ?
C13 C11 H11 119.1 . . ?
C1 C12 C10 123.2(3) . . ?
C1 C12 H12 118.4 . . ?
C10 C12 H12 118.4 . . ?
C11 C13 H13 121.4 . . ?
C11 C13 C15 117.3(3) . . ?
C15 C13 H13 121.4 . . ?
N2 C14 N4 125.8(3) . . ?
N2 C14 C14 117.3(3) . 2_767 ?
N4 C14 C14 116.8(3) . 2_767 ?
N3 C15 C13 121.6(3) . . ?
N3 C15 H15 119.2 . . ?
C13 C15 H15 119.2 . . ?
O5 C16 O8 120.9(3) . . ?
O5 C16 C10 119.6(3) . . ?
O8 C16 C10 119.5(3) . . ?
C6 C17 C7 117.5(3) . . ?
C6 C17 H17 121.2 . . ?
C7 C17 H17 121.2 . . ?
O3 C18 C4 112.1(2) . . ?
O6 C18 O3 125.4(3) . . ?
O6 C18 C4 122.4(3) . . ?
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 O1 2.044(2) 2_666 ?
Co1 O4 2.016(2) . ?
Co1 N1 2.122(2) . ?
Co1 N2 2.115(2) . ?
Co1 N3 2.151(2) 2_777 ?
Co1 N4 2.165(2) 2_767 ?
O1 C3 1.253(4) . ?
O2 C2 1.228(4) . ?
O3 H3 0.8400 . ?
O3 C18 1.317(4) . ?
O4 C2 1.283(3) . ?
O5 C16 1.227(4) . ?
O6 C18 1.207(4) . ?
O7 C3 1.267(4) . ?
O8 C16 1.292(4) . ?
N1 C8 1.333(4) . ?
N1 C11 1.337(4) . ?
N2 C7 1.340(4) . ?
N2 C14 1.331(4) . ?
N3 C8 1.335(4) . ?
N3 C15 1.339(4) . ?
N4 C6 1.340(4) . ?
N4 C14 1.337(4) . ?
C1 C2 1.518(4) . ?
C1 C4 1.392(4) . ?
C1 C12 1.393(4) . ?
C3 C9 1.527(4) . ?
C4 C5 1.386(4) . ?
C4 C18 1.505(4) . ?
C5 H5 0.9500 . ?
C5 C9 1.398(4) . ?
C6 H6 0.9500 . ?
C6 C17 1.380(4) . ?
C7 H7 0.9500 . ?
C7 C17 1.381(4) . ?
C8 C8 1.472(5) 2_777 ?
C9 C10 1.413(4) . ?
C10 C12 1.393(4) . ?
C10 C16 1.522(4) . ?
C11 H11 0.9500 . ?
C11 C13 1.381(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C15 1.383(4) . ?
C14 C14 1.477(6) 2_767 ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
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 C3 O7 51.1(4) 2_666 . . . ?
Co1 O1 C3 C9 -126.9(2) 2_666 . . . ?
Co1 O4 C2 O2 -31.2(4) . . . . ?
Co1 O4 C2 C1 147.2(2) . . . . ?
Co1 N1 C8 N3 -173.8(2) . . . . ?
Co1 N1 C8 C8 5.6(4) . . . 2_777 ?
Co1 N1 C11 C13 168.2(2) . . . . ?
Co1 N2 C7 C17 179.1(2) . . . . ?
Co1 N2 C14 N4 178.4(2) . . . . ?
Co1 N2 C14 C14 -1.8(4) . . . 2_767 ?
Co1 N3 C8 N1 -174.3(2) 2_777 . . . ?
Co1 N3 C8 C8 6.2(4) 2_777 . . 2_777 ?
Co1 N3 C15 C13 177.4(2) 2_777 . . . ?
Co1 N4 C6 C17 -175.5(2) 2_767 . . . ?
Co1 N4 C14 N2 178.3(2) 2_767 . . . ?
Co1 N4 C14 C14 -1.4(4) 2_767 . . 2_767 ?
O1 C3 C9 C5 -4.7(4) . . . . ?
O1 C3 C9 C10 170.4(3) . . . . ?
O7 C3 C9 C5 177.2(3) . . . . ?
O7 C3 C9 C10 -7.7(5) . . . . ?
N1 C11 C13 C15 3.1(4) . . . . ?
N2 C7 C17 C6 2.0(5) . . . . ?
N4 C6 C17 C7 -1.5(5) . . . . ?
C1 C4 C5 C9 -2.4(4) . . . . ?
C1 C4 C18 O3 -124.5(3) . . . . ?
C1 C4 C18 O6 59.3(4) . . . . ?
C2 C1 C4 C5 -170.3(3) . . . . ?
C2 C1 C4 C18 12.1(4) . . . . ?
C2 C1 C12 C10 172.7(3) . . . . ?
C3 C9 C10 C12 -170.3(3) . . . . ?
C3 C9 C10 C16 10.9(5) . . . . ?
C4 C1 C2 O2 -159.4(3) . . . . ?
C4 C1 C2 O4 22.1(4) . . . . ?
C4 C1 C12 C10 -2.6(4) . . . . ?
C4 C5 C9 C3 173.3(3) . . . . ?
C4 C5 C9 C10 -2.4(4) . . . . ?
C5 C4 C18 O3 57.9(4) . . . . ?
C5 C4 C18 O6 -118.4(3) . . . . ?
C5 C9 C10 C12 4.6(4) . . . . ?
C5 C9 C10 C16 -174.2(3) . . . . ?
C6 N4 C14 N2 2.5(4) . . . . ?
C6 N4 C14 C14 -177.2(3) . . . 2_767 ?
C7 N2 C14 N4 -2.1(4) . . . . ?
C7 N2 C14 C14 177.7(3) . . . 2_767 ?
C8 N1 C11 C13 -0.2(4) . . . . ?
C8 N3 C15 C13 -1.0(4) . . . . ?
C9 C10 C12 C1 -2.2(4) . . . . ?
C9 C10 C16 O5 179.0(3) . . . . ?
C9 C10 C16 O8 2.3(5) . . . . ?
C11 N1 C8 N3 -3.8(4) . . . . ?
C11 N1 C8 C8 175.7(3) . . . 2_777 ?
C11 C13 C15 N3 -2.5(4) . . . . ?
C12 C1 C2 O2 25.6(4) . . . . ?
C12 C1 C2 O4 -152.9(3) . . . . ?
C12 C1 C4 C5 4.8(4) . . . . ?
C12 C1 C4 C18 -172.8(3) . . . . ?
C12 C10 C16 O5 0.1(4) . . . . ?
C12 C10 C16 O8 -176.6(3) . . . . ?
C14 N2 C7 C17 -0.3(4) . . . . ?
C14 N4 C6 C17 -0.6(4) . . . . ?
C15 N3 C8 N1 4.3(4) . . . . ?
C15 N3 C8 C8 -175.1(3) . . . 2_777 ?
C16 C10 C12 C1 176.8(3) . . . . ?
C18 C4 C5 C9 175.3(3) . . . . ?
