Topological and magnetic regulation in three cobalt(ii) coordination polymers constructed using a mixed bipyrimidine–tetracarboxylate strategy
Tian, Zhengfang; Yang, Shun-Yi; Zhu, Junlun; Ruan, Zhijun; Shao, Dong; CrystEngComm 26 (2024) 5933–5940; doi:10.1039/D4CE00902A

data_7249374
_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 H10 Co N2 O7, 2(H2 O)'
_chemical_formula_sum            'C9 H14 Co N2 O9'
_chemical_formula_weight         353.15
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-07-28
_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                80.323(2)
_cell_angle_beta                 73.083(2)
_cell_angle_gamma                67.581(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4824(3)
_cell_length_b                   8.4218(4)
_cell_length_c                   11.4038(6)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    253.00
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.15
_cell_volume                     634.23(5)
_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      253.00
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28114
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         3.041
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_description       block
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.366
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2879
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0361
_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/[\s^2^(Fo^2^)+(0.0521P)^2^+1.2063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2771
_reflns_number_total             2879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00902a2.cif
_cod_data_source_block           Co1
_cod_depositor_comments
'Adding full bibliography for 7249374--7249376.cif.'
_cod_database_code               7249374
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H9A,H9B} of O9
 At 1.5 times of:
  {H3A,H3B} of O3, {H2A,H2B} of O2, {H5A,H5B} of O5, {H4A,H4B} of O4
2. Restrained distances
 Co1-H2A \\sim Co1-H2B
 with sigma of 0.02
 Co1-H4A \\sim Co1-H4B
 with sigma of 0.02
 Co1-H3A \\sim Co1-H3B
 with sigma of 0.02
3.a Riding coordinates:
 O9(H9A,H9B)
3.b Free rotating group:
 O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B), O5(H5A,H5B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7)
;
_shelx_res_checksum              80731
_shelx_hkl_checksum              70714
_olex2_submission_special_instructions 'No special instructions were received'