A cobalt(ii)-terpyridine complex showing field-induced slow magnetic relaxation behavior via reverse spin-crossover
Huang, Long; Zhang, Kun-Hua; Sun, Ao-Na; Zhao, Bingshan; Shi, Le; Yang, Jiong; Shao, Dong; CrystEngComm 27 (2025) 3545–3551; doi:10.1039/D5CE00223K

data_7250346
_publ_section_title
;
 A cobalt(ii)-terpyridine complex showing field-induced slow magnetic
 relaxation behavior via reverse spin-crossover
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3545
_journal_page_last               3551
_journal_paper_doi               10.1039/D5CE00223K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C42 H28 Br2 Co N6, 4(F3 P0.5)'
_chemical_formula_sum            'C42 H32 Br2 Co F12 N6 O2 P2'
_chemical_formula_weight         1161.42
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-07-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-07-23 deposited with the CCDC.	2025-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                97.381(7)
_cell_angle_beta                 99.953(7)
_cell_angle_gamma                91.150(7)
_cell_formula_units_Z            2
_cell_length_a                   9.1562(17)
_cell_length_b                   13.070(2)
_cell_length_c                   19.832(4)
_cell_measurement_reflns_used    3732
_cell_measurement_temperature    290.02
_cell_measurement_theta_max      21.52
_cell_measurement_theta_min      2.32
_cell_volume                     2316.1(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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      290.02
_diffrn_measured_fraction_theta_full 0.992
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22036
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        23.429
_diffrn_reflns_theta_max         23.429
_diffrn_reflns_theta_min         2.260
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.257
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1030 before and 0.0694 after correction.
The Ratio of minimum to maximum transmission is 0.8231.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       block
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         6747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0539P)^2^+1.2621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1407
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4003
_reflns_number_total             6747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00223k2.cif
_cod_data_source_block           a_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7250345--7250346.cif.'
_cod_original_cell_volume        2316.0(8)
_cod_database_code               7250346
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.789
_shelx_estimated_absorpt_t_min   0.481
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C24(H24), C28(H28), C30(H30), C32(H32), C36(H36), C38(H38),
 C40(H40), C21(H21), C11(H11), C23(H23), C3(H3), C25(H25), C13(H13), C27(H27),
 C7(H7), C29(H29), C15(H15), C31(H31), C2(H2), C33(H33), C17(H17), C35(H35),
 C9(H9), C19(H19), C39(H39), C5(H5), C41(H41)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              94482
_shelx_fab_checksum              58149
_olex2_submission_special_instructions 'No special instructions were received'