First pyridyl-terminated trigonal-prismatic cobalt(II) cage-like complex as prospective N-donor highly paramagnetic three-dimensional ligand and probe.
Belova, Svetlana A.; Belov, Alexander S.; Bugaenko, Margarita G.; Danshina, Anastasia A.; Dmitriev, Alexey I.; Zhidkov, Mikhail V.; Korchagin, Denis V.; Voloshin, Yan Z.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8783–8787; doi:10.1039/d5dt00649j

data_7718688
_publ_section_title
;
 First pyridyl-terminated trigonal-prismatic cobalt(II) cage-like complex
 as prospective N-donor highly paramagnetic three-dimensional ligand and
 probe.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8783
_journal_page_last               8787
_journal_paper_doi               10.1039/d5dt00649j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C20 H22 B Co N10 O3, C H Cl3, Cl'
_chemical_formula_sum            'C21 H23 B Cl4 Co N10 O3'
_chemical_formula_weight         675.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-01-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-10 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.665(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3889(17)
_cell_length_b                   8.0081(9)
_cell_length_c                   22.785(3)
_cell_measurement_reflns_used    6583
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.16
_cell_measurement_theta_min      2.55
_cell_volume                     2789.0(6)
_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)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20009
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.332
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0710 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.8673.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       prism
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.023
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0906P)^2^+7.6559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5450
_reflns_number_total             6704
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00649j2.cif
_cod_data_source_block           '[Co(PzOx)3(BC5H4N)Cl]_CHCl3'
_cod_depositor_comments          'Adding full bibliography for 7718688.cif.'
_cod_original_cell_volume        2788.9(5)
_cod_database_code               7718688
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.894
_shelx_estimated_absorpt_t_min   0.868
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 N3(H3), N6(H6), N9(H9A)
2.b Ternary CH refined with riding coordinates:
 C1S(H1S)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C10(H10), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              25986
_shelx_hkl_checksum              34043
_olex2_submission_special_instructions 'No special instructions were received'