Impact of N-donor auxiliary ligands on three new Co(ii)-based coordination polymers with symmetrical tetracarboxylate ligands: a magnetism study
Zhang, Xiaoyu; Qin, Tianrui; Xiang, Ruifang; Dong, Xiuyan; Sakiyama, Hiroshi; Muddassir, Mohd.; Pan, Ying; New Journal of Chemistry 47 (2023) 20426–20434; doi:10.1039/D3NJ03772J

data_7062843
_publ_section_title
;
 Impact of N-donor auxiliary ligands on three new Co(ii)-based
 coordination polymers with symmetrical tetracarboxylate ligands: a
 magnetism study
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20426
_journal_page_last               20434
_journal_paper_doi               10.1039/D3NJ03772J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety
'[Co2 (H2O)2 (C10H10N4) (C18H8O8)], 0.5(C18H8O8)'
_chemical_formula_sum            'C37 H26 Co2 N4 O14'
_chemical_formula_weight         868.48
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-10-11 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                109.886(2)
_cell_angle_beta                 90.701(3)
_cell_angle_gamma                112.409(3)
_cell_formula_units_Z            1
_cell_length_a                   8.0125(7)
_cell_length_b                   9.6714(8)
_cell_length_c                   13.1079(11)
_cell_measurement_reflns_used    4381
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.40
_cell_volume                     871.22(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7683
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         2.401
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       plate
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3949
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+1.0769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                3416
_reflns_number_total             3949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj03772j2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7062842--7062844.cif.'
_cod_database_code               7062843
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.970
_shelx_res_checksum              44451