Magnetic properties in two coordination isomeric cobalt(II) single-ion magnets
Cui, Hui-Hui; Xu, Hong-Juan; Zhang, Tengkun; Luo, Shuchang; Tong, Wei; Wang, Miao; Wang, Jin; Chen, Lei; Tang, Yanfeng; Dalton Transactions  (2023) –; doi:10.1039/D3DT01105D

data_7712981
_publ_section_title
;
 Magnetic properties in two coordination isomeric cobalt(II) single-ion
 magnets
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01105D
_journal_year                    2023
_chemical_formula_moiety         'C16 H12 Co N6 O6'
_chemical_formula_sum            'C16 H12 Co N6 O6'
_chemical_formula_weight         443.25
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-12-13 deposited with the CCDC.	2023-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.08
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.509(3)
_cell_length_b                   9.1423(18)
_cell_length_c                   14.924(3)
_cell_measurement_reflns_used    5766
_cell_measurement_temperature    155(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      2.72
_cell_volume                     1730.1(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      155(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12477
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.265
_diffrn_reflns_theta_min         1.606
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3078
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0249
_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/[\s^2^(Fo^2^)+(0.0319P)^2^+0.7523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2783
_reflns_number_total             3078
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01105d2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1729.9(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712981
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.759
_shelx_estimated_absorpt_t_max   0.826
_shelx_res_checksum              30100
_shelx_hkl_checksum              88018