Field-induced slow magnetic relaxation behaviours in binuclear cobalt(II) metallocycles and exchange-coupled clusters.
Shao, Dong; Moorthy, Shruti; Zhou, Yue; Wu, Si-Tong; Zhu, Jing-Yan; Yang, Jiong; Wu, Dong-Qing; Tian, Zhengfang; Singh, Saurabh Kumar; Dalton transactions (Cambridge, England : 2003) 51 (2022) 9357–9368; doi:10.1039/d2dt01620f

data_7710458
_publ_section_title
;
 Field-induced slow magnetic relaxation behaviours in binuclear cobalt(II)
 metallocycles and exchange-coupled clusters.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9357
_journal_page_last               9368
_journal_paper_doi               10.1039/d2dt01620f
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C40 H38 Co2 N16 O8 S4, 2(C2 H3 N)'
_chemical_formula_sum            'C44 H44 Co2 N18 O8 S4'
_chemical_formula_weight         1199.07
_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             2021-10-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-12-06 deposited with the CCDC.	2022-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                111.160(3)
_cell_angle_beta                 92.134(3)
_cell_angle_gamma                105.776(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6076(7)
_cell_length_b                   11.4314(10)
_cell_length_c                   14.1068(13)
_cell_measurement_reflns_used    2331
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.49
_cell_volume                     1231.46(19)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.1087
_diffrn_reflns_av_unetI/netI     0.1040
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16878
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.701
_diffrn_reflns_theta_min         2.487
_diffrn_source_current           1.2
_diffrn_source_power             0.0576
_diffrn_source_voltage           48.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0266P)^2^+1.0821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3323
_reflns_number_total             4675
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01620f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7710458--7710459.cif.'
_cod_database_code               7710458
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   25.48
_shelx_estimated_absorpt_t_min   2.49
_exptl_absorpt_special_details   'SADABS; Bruker, 2000'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C21(H21A,H21B,H21C)
;
_shelx_res_checksum              5978
_olex2_submission_special_instructions 'No special instructions were received'