#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:27:29 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/93/7249376.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_7249376
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         'C9 H8 Co N2 O6, C3 H7 N O, H2 O'
_chemical_formula_sum            'C12 H17 Co N3 O8'
_chemical_formula_weight         390.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-07-15
_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                90
_cell_angle_beta                 100.6700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0964(5)
_cell_length_b                   15.9359(6)
_cell_length_c                   7.9797(2)
_cell_measurement_reflns_used    9248
_cell_measurement_temperature    250.00
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.90
_cell_volume                     1511.63(9)
_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      250.00
_diffrn_measured_fraction_theta_full 0.998
_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  0.0767
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            37574
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.137
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0452
_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)+(0.0645P)²+2.9936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2819
_reflns_number_total             3480
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00902a2.cif
_cod_data_source_block           Co2
_cod_depositor_comments
'Adding full bibliography for 7249374--7249376.cif.'
_cod_database_code               7249376
_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   0.871
_shelx_estimated_absorpt_t_min   0.689
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O8(H8A,H8B)
2.b Rotating group:
 O2(H2A,H2B), O3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.31756(3) 0.40262(2) 0.59184(5) 0.01728(14) Uani 1 1 d . . . . .
O1 O 0.20829(19) 0.44643(13) 0.3783(3) 0.0230(5) Uani 1 1 d . . . . .
O2 O 0.2740(2) 0.27807(13) 0.5287(3) 0.0254(5) Uani 1 1 d . . . . .
H2A H 0.226571 0.276706 0.433829 0.038 Uiso 1 1 d R U . . .
H2B H 0.237539 0.257657 0.602318 0.038 Uiso 1 1 d R U . . .
O3 O 0.42499(19) 0.36096(14) 0.8133(3) 0.0233(5) Uani 1 1 d . . . . .
H3A H 0.399388 0.377469 0.901381 0.035 Uiso 1 1 d R U . . .
H3B H 0.489047 0.385585 0.821948 0.035 Uiso 1 1 d R U . . .
O4 O -0.19314(19) 0.57471(16) 0.2678(3) 0.0274(5) Uani 1 1 d . . . . .
O5 O -0.2889(2) 0.56776(17) 0.0014(3) 0.0327(6) Uani 1 1 d . . . . .
O6 O 0.1692(2) 0.32976(14) 0.2242(3) 0.0308(5) Uani 1 1 d . . . . .
N1 N 0.4489(2) 0.39701(15) 0.4402(3) 0.0192(5) Uani 1 1 d . . . . .
N2 N 0.5995(2) 0.47575(15) 0.3659(3) 0.0201(5) Uani 1 1 d . . . . .
C1 C -0.0954(3) 0.53308(19) 0.0519(4) 0.0194(6) Uani 1 1 d . . . . .
C2 C 0.5584(3) 0.3402(2) 0.2495(5) 0.0319(8) Uani 1 1 d . . . . .
H2 H 0.573853 0.296339 0.178589 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4724(3) 0.3339(2) 0.3395(4) 0.0271(7) Uani 1 1 d . . . . .
H3 H 0.428892 0.284694 0.330723 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5134(3) 0.46475(17) 0.4464(4) 0.0178(6) Uani 1 1 d . . . . .
C6 C 0.0816(3) 0.45721(18) 0.1176(4) 0.0199(6) Uani 1 1 d . . . . .
C7 C 0.6213(3) 0.4129(2) 0.2664(4) 0.0275(7) Uani 1 1 d . . . . .
H7 H 0.680981 0.418331 0.206536 0.033 Uiso 1 1 calc R U . . .
C8 C -0.0135(3) 0.49118(19) 0.1662(4) 0.0208(6) Uani 1 1 d . . . . .
H8 H -0.022578 0.485601 0.280115 0.025 Uiso 1 1 calc R U . . .
C10 C -0.2005(3) 0.56200(19) 0.1106(4) 0.0204(6) Uani 1 1 d . . . . .
C12 C 0.1615(3) 0.40695(19) 0.2483(4) 0.0198(6) Uani 1 1 d . . . . .
O7 O 0.2816(6) 0.6768(4) 0.3595(9) 0.129(2) Uani 1 1 d . . . . .
N3 N 0.1220(5) 0.7079(4) 0.4475(8) 0.0841(16) Uani 1 1 d . . . . .
C9 C 0.1961(5) 0.6428(5) 0.3973(7) 0.0785(19) Uani 1 1 d . . . . .
H9 H 0.181477 0.584856 0.394050 0.094 Uiso 1 1 calc R U . . .
C11 C 0.0106(7) 0.6847(5) 0.4672(15) 0.128(4) Uani 1 1 d . . . . .
H11A H -0.041330 0.694373 0.360856 0.192 Uiso 1 1 calc R U . . .
H11B H -0.011654 0.718323 0.556700 0.192 Uiso 1 1 calc R U . . .
H11C H 0.009521 0.625810 0.497264 0.192 Uiso 1 1 calc R U . . .
C13 C 0.1543(10) 0.7977(8) 0.4501(16) 0.166(5) Uiso 1 1 d . . . . .
H13A H 0.232265 0.802434 0.437626 0.249 Uiso 1 1 calc R U . . .
H13B H 0.144941 0.822520 0.557590 0.249 Uiso 1 1 calc R U . . .
H13C H 0.106727 0.826759 0.356887 0.249 Uiso 1 1 calc R U . . .
O8 O 0.3687(3) 0.5775(3) 0.1644(5) 0.0630(9) Uani 1 1 d G . . . .
H8A H 0.329707 0.599231 0.233204 0.094 Uiso 1 1 d G U . . .
H8B H 0.332888 0.532644 0.127616 0.094 Uiso 1 1 d G U . . .
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 O2 91.58(9) . . ?
O1 Co1 O3 177.93(9) . . ?
O1 Co1 N1 88.68(9) . . ?
O1 Co1 N2 91.89(9) . 3_666 ?
O2 Co1 O3 89.54(9) . . ?
O2 Co1 N1 90.26(9) . . ?
O2 Co1 N2 165.82(9) . 3_666 ?
O3 Co1 N1 93.06(9) . . ?
O3 Co1 N2 87.44(9) . 3_666 ?
O4 Co1 O1 88.22(9) 3_566 . ?
O4 Co1 O2 96.89(10) 3_566 . ?
O4 Co1 O3 89.91(9) 3_566 . ?
O4 Co1 N1 172.28(10) 3_566 . ?
O4 Co1 N2 96.96(10) 3_566 3_666 ?
N1 Co1 N2 76.08(9) . 3_666 ?
C12 O1 Co1 129.2(2) . . ?
Co1 O2 H2A 109.4 . . ?
Co1 O2 H2B 109.4 . . ?
H2A O2 H2B 104.4 . . ?
Co1 O3 H3A 109.3 . . ?
Co1 O3 H3B 109.4 . . ?
H3A O3 H3B 104.5 . . ?
C10 O4 Co1 130.1(2) . 3_566 ?
C3 N1 Co1 128.3(2) . . ?
C4 N1 Co1 115.58(19) . . ?
C4 N1 C3 116.2(3) . . ?
C4 N2 Co1 114.89(19) . 3_666 ?
C4 N2 C7 116.5(3) . . ?
C7 N2 Co1 128.5(2) . 3_666 ?
C6 C1 C10 121.6(3) 3_565 . ?
C8 C1 C6 119.3(3) . 3_565 ?
C8 C1 C10 118.9(3) . . ?
C3 C2 H2 121.0 . . ?
C3 C2 C7 117.9(3) . . ?
C7 C2 H2 121.0 . . ?
N1 C3 C2 121.4(3) . . ?
N1 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
N1 C4 N2 126.6(3) . . ?
N1 C4 C4 116.6(3) . 3_666 ?
N2 C4 C4 116.9(3) . 3_666 ?
C1 C6 C12 123.3(3) 3_565 . ?
C8 C6 C1 118.6(3) . 3_565 ?
C8 C6 C12 118.0(3) . . ?
N2 C7 C2 121.4(3) . . ?
N2 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C1 C8 C6 122.1(3) . . ?
C1 C8 H8 119.0 . . ?
C6 C8 H8 119.0 . . ?
O4 C10 C1 116.8(3) . . ?
O5 C10 O4 125.2(3) . . ?
O5 C10 C1 117.9(3) . . ?
O1 C12 C6 115.9(3) . . ?
O6 C12 O1 125.8(3) . . ?
O6 C12 C6 118.1(3) . . ?
C9 N3 C13 120.7(7) . . ?
C11 N3 C9 118.6(6) . . ?
C11 N3 C13 119.9(7) . . ?
O7 C9 N3 109.4(7) . . ?
O7 C9 H9 125.3 . . ?
N3 C9 H9 125.3 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H8A O8 H8B 104.5 . . ?
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 2.074(2) . ?
Co1 O2 2.091(2) . ?
Co1 O3 2.098(2) . ?
Co1 O4 2.067(2) 3_566 ?
Co1 N1 2.170(3) . ?
Co1 N2 2.180(3) 3_666 ?
O1 C12 1.255(4) . ?
O2 H2A 0.8609 . ?
O2 H2B 0.8608 . ?
O3 H3A 0.8600 . ?
O3 H3B 0.8599 . ?
O4 C10 1.257(4) . ?
O5 C10 1.251(4) . ?
O6 C12 1.251(4) . ?
N1 C3 1.350(4) . ?
N1 C4 1.328(4) . ?
N2 C4 1.332(4) . ?
N2 C7 1.334(4) . ?
C1 C6 1.401(4) 3_565 ?
C1 C8 1.387(4) . ?
C1 C10 1.507(4) . ?
C2 H2 0.9400 . ?
C2 C3 1.373(5) . ?
C2 C7 1.380(5) . ?
C3 H3 0.9400 . ?
C4 C4 1.484(6) 3_666 ?
C6 C8 1.390(4) . ?
C6 C12 1.514(4) . ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
O7 C9 1.252(8) . ?
N3 C9 1.475(9) . ?
N3 C11 1.433(8) . ?
N3 C13 1.481(14) . ?
C9 H9 0.9400 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
O8 H8A 0.8600 . ?
O8 H8B 0.8597 . ?
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 C12 O6 2.7(5) . . . . ?
Co1 O1 C12 C6 177.33(19) . . . . ?
Co1 O4 C10 O5 6.5(5) 3_566 . . . ?
Co1 O4 C10 C1 -170.0(2) 3_566 . . . ?
Co1 N1 C3 C2 179.4(3) . . . . ?
Co1 N1 C4 N2 179.4(2) . . . . ?
Co1 N1 C4 C4 -0.7(4) . . . 3_666 ?
Co1 N2 C4 N1 179.3(2) 3_666 . . . ?
Co1 N2 C4 C4 -0.5(4) 3_666 . . 3_666 ?
Co1 N2 C7 C2 -178.0(3) 3_666 . . . ?
C1 C6 C8 C1 1.0(5) 3_565 . . . ?
C1 C6 C12 O1 120.9(3) 3_565 . . . ?
C1 C6 C12 O6 -64.0(4) 3_565 . . . ?
C3 N1 C4 N2 -1.3(5) . . . . ?
C3 N1 C4 C4 178.6(3) . . . 3_666 ?
C3 C2 C7 N2 -0.5(5) . . . . ?
C4 N1 C3 C2 0.1(5) . . . . ?
C4 N2 C7 C2 -0.5(5) . . . . ?
C6 C1 C8 C6 -1.0(5) 3_565 . . . ?
C6 C1 C10 O4 -158.9(3) 3_565 . . . ?
C6 C1 C10 O5 24.3(4) 3_565 . . . ?
C7 N2 C4 N1 1.5(5) . . . . ?
C7 N2 C4 C4 -178.4(3) . . . 3_666 ?
C7 C2 C3 N1 0.7(5) . . . . ?
C8 C1 C10 O4 25.1(4) . . . . ?
C8 C1 C10 O5 -151.7(3) . . . . ?
C8 C6 C12 O1 -62.9(4) . . . . ?
C8 C6 C12 O6 112.2(3) . . . . ?
C10 C1 C8 C6 175.1(3) . . . . ?
C12 C6 C8 C1 -175.4(3) . . . . ?
C11 N3 C9 O7 169.3(8) . . . . ?
C13 N3 C9 O7 -0.8(10) . . . . ?
