A capped trigonal prismatic cobalt(ii) complex as a structural archetype for single-ion magnets.
Yi, Gangji; Cui, Huihui; Zhang, Chunyang; Zhao, Wen; Chen, Lei; Zhang, Yi-Quan; Chen, Xue-Tai; Song, You; Yuan, Aihua; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2063–2067; doi:10.1039/c9dt04881b

data_7703400
_publ_section_title
;
 A capped trigonal prismatic cobalt(ii) complex as a structural archetype
 for single-ion magnets.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2063
_journal_page_last               2067
_journal_paper_doi               10.1039/c9dt04881b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C31 H31 B2 Co F8 N7 O0'
_chemical_formula_weight         734.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-11-27 deposited with the CCDC.	2020-01-22 downloaded from the CCDC.
;
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.966
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_cell_volume                     1628.81(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_theta_full        25.242
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_exptl_absorpt_coefficient_mu    0.608
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_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_exptl_crystal_description       block
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
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_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7184
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_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0530P)^2^+0.6427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5451
_reflns_number_total             7184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04881b2.cif
_cod_data_source_block           1-Co
_cod_depositor_comments
'Adding full bibliography for 7703400--7703401.cif.'
_cod_database_code               7703400
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.909
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_shelx_res_checksum              6095