Field-induced slow magnetic relaxation from linear trinuclear Co<sup>III</sup>-Co<sup>II</sup>-Co<sup>III</sup> to grid [2 × 2] tetranuclear mixed-valence cobalt complexes.
Yang, Meng; Ouyang, Zhi-Jian; Zhong, Yun-Jing; Cai, Jia-Wei; Li, Xiao-Hui; Dong, Wen; Dalton transactions (Cambridge, England : 2003) 49 (2020) 17017–17025; doi:10.1039/d0dt02863k

data_7705882
_publ_section_title
;
 Field-induced slow magnetic relaxation from linear trinuclear
 Co<sup>III</sup>-Co<sup>II</sup>-Co<sup>III</sup> to grid [2 \\times 2]
 tetranuclear mixed-valence cobalt complexes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17017
_journal_page_last               17025
_journal_paper_doi               10.1039/d0dt02863k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C50 H42 Co3 N26 O12, 2(H2 O), 2(C3 H7 N O)'
_chemical_formula_sum            'C56 H60 Co3 N28 O16'
_chemical_formula_weight         1558.11
_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   mixed
_audit_creation_date             2019-06-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-11 deposited with the CCDC.	2020-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                89.076(4)
_cell_angle_beta                 83.116(4)
_cell_angle_gamma                81.505(4)
_cell_formula_units_Z            1
_cell_length_a                   9.3778(9)
_cell_length_b                   12.6936(11)
_cell_length_c                   13.7782(13)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.20
_cell_volume                     1610.4(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0570
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            59594
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_min         2.515
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1291 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.8671.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             801
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7440
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0338P)^2^+1.6169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6368
_reflns_number_total             7458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02863k2.cif
_cod_data_source_block           Co2
_cod_database_code               7705882
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.935
_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, All O(H) groups
2.a Free rotating group:
 O8(H8A)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C19(H19), C3(H3), C2(H2), C17(H17), C6(H6A), C5(H5A), C14(H14),
 C16(H16), C13(H13), C26(H26), C23(H23)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5), O6(H6)
;
_shelx_res_checksum              16633
_olex2_submission_special_instructions 'No special instructions were received'