A cobalt complex with 2,4,6-tris(di-2-pyridylamine)-1,3,5-triazine: antiferromagnetic couple governed single-molecule-magnet behaviour
Gao, Hang; Liu, Ka; Chang, Jin; Zhang, Juan; RSC Advances 11 (2021) 12183–12187; doi:10.1039/D0RA10828F

data_7242536
_publ_section_title
;
 A cobalt complex with 2,4,6-tris(di-2-pyridylamine)-1,3,5-triazine:
 antiferromagnetic couple governed single-molecule-magnet behaviour
;
_journal_issue                   20
_journal_name_full               'RSC Advances'
_journal_page_first              12183
_journal_page_last               12187
_journal_paper_doi               10.1039/D0RA10828F
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C66 H68 Cl4 Co2 N24 O26'
_chemical_formula_weight         1873.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-05-28 deposited with the CCDC.	2021-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 101.02(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            2
_cell_length_a                   13.483(3)
_cell_length_b                   14.312(3)
_cell_length_c                   20.482(4)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      54.01
_cell_measurement_theta_min      3.16
_cell_volume                     3879.5(15)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65724
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.982
_diffrn_reflns_theta_min         3.158
_exptl_absorpt_coefficient_mu    3.680
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7070
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0508P)^2^+6.8311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1249
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5668
_reflns_number_total             7070
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra10828f2.cif
_cod_data_source_block           1_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7242536
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              39623