Structures and magnetic anisotropies of two seven-coordinate Co(ii)–nitrate complexes showing slow magnetic relaxation
Lv, Wei; Chen, Lei; Chen, Xue-Tai; Yan, Hong; Wang, Zhenxing; Ouyang, Zhong-Wen; Xue, Zi-Ling; New Journal of Chemistry 47 (2023) 15553–15560; doi:10.1039/D3NJ02160B

data_7062622
_publ_section_title
;
 Structures and magnetic anisotropies of two seven-coordinate
 Co(ii)--nitrate complexes showing slow magnetic relaxation
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15553
_journal_page_last               15560
_journal_paper_doi               10.1039/D3NJ02160B
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C11 H15 Co N5 O6 S2, C2 H3 N'
_chemical_formula_sum            'C13 H18 Co N6 O6 S2'
_chemical_formula_weight         477.38
_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
_audit_creation_date             2023-07-07
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-07-26 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_cell_angle_alpha                92.616(4)
_cell_angle_beta                 103.465(3)
_cell_angle_gamma                112.947(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7797(9)
_cell_length_b                   10.3740(11)
_cell_length_c                   10.8769(9)
_cell_measurement_reflns_used    5823
_cell_measurement_temperature    193.15
_cell_measurement_theta_max      27.209
_cell_measurement_theta_min      2.350
_cell_volume                     976.72(16)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.15
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8631
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.239
_diffrn_reflns_theta_min         2.350
_exptl_absorpt_coefficient_mu    1.136
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1148 before and 0.0474 after correction.
The Ratio of minimum to maximum transmission is 0.6938.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       block
_exptl_crystal_F_000             490
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4279
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0466P)^2^+0.2519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3860
_reflns_number_total             4279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj02160b2.cif
_cod_data_source_block           Cotmpdt(NO3)2
_cod_depositor_comments
'Adding full bibliography for 7062621--7062622.cif.'
_cod_database_code               7062622
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.876
_shelx_estimated_absorpt_t_min   0.839
_olex2_refinement_description
;
1. Rigid bond restraints
 Co1, O2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Co1, O4
 with sigma for 1-2 distances of 0.0008 and sigma for 1-3 distances of 0.0016
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C5(H5)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C)
;
_shelx_res_checksum              4270
_olex2_submission_special_instructions 'No special instructions were received'