A stable radical within a N-Co-N core.
Bhandari, Anirban; Park, Gyeong Min; Lee, Heui Beom; Hong, Sugyeong; Kim, Sun Hee; Byon, Hye Ryung; Lee, Yunho; Chemical communications (Cambridge, England) 60 (2024) 9970–9973; doi:10.1039/d4cc02146k

data_7133506
_publ_section_title
;
 A stable radical within a N-Co-N core.
;
_journal_issue                   73
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9970
_journal_page_last               9973
_journal_paper_doi               10.1039/d4cc02146k
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         '2(I3), C44 H44 Co N10'
_chemical_formula_sum            'C44 H44 Co I6 N10'
_chemical_formula_weight         1533.22
_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     dual
_audit_creation_date             2023-03-13
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-04-30 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                93.125(4)
_cell_angle_beta                 95.401(4)
_cell_angle_gamma                90.195(4)
_cell_formula_units_Z            2
_cell_length_a                   11.0762(9)
_cell_length_b                   11.8380(10)
_cell_length_c                   18.9588(16)
_cell_measurement_reflns_used    8960
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.962
_cell_measurement_theta_min      2.227
_cell_volume                     2471.1(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_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  0.0721
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            161100
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.278
_diffrn_reflns_theta_min         1.847
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.137
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1620 before and 0.0865 after correction.
The Ratio of minimum to maximum transmission is 0.7211.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_description       block
_exptl_crystal_F_000             1446
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.159
_refine_diff_density_max         2.547
_refine_diff_density_min         -2.417
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         15781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0415P)^2^+21.5288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1286
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11882
_reflns_number_total             15781
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02146k2.cif
_cod_data_source_block           ab29cocarbene_0m
_cod_depositor_comments
'Adding full bibliography for 7133505--7133507.cif.'
_cod_database_code               7133506
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.559
_shelx_estimated_absorpt_t_min   0.492
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C17(H17), C25(H25), C27(H27), C5(H5), C3(H3), C9(H9),
 C30(H30), C33(H33), C16(H16), C42(H42), C41(H41), C28(H28), C11(H11), C6(H6),
 C39(H39), C31(H31), C8(H8), C38(H38)
1.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C44(H44A,H44B,H44C), C13(H13A,H13B,
 H13C), C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C14(H14A,H14B,H14C), C36(H36A,
 H36B,H36C)
;
_shelx_res_checksum              41997
_shelx_hkl_checksum              2243
_olex2_submission_special_instructions 'No special instructions were received'