Isolation and characterization of carbene-supported air stable Co(II)-radical complexes with bileptic redox non-innocent ligands: stability, bonding, ring-opening copolymerization studies and photo-catalytic ring cyclization activity.
Das, Sujit; Mondal, Sangita; Suthar, Sonam; Ray, Ranay Kumar; Mondal, Karunamayee; Raveendran, Avany A.; Ahamed, Subuhan; Maji, Chandan; Baidya, Mahiuddin; Schwarz, Björn; Chakraborty, Debashis; Ungur, Liviu; Mondal, Kartik Chandra; Dalton transactions (Cambridge, England : 2003) 54 (2025) 11182–11192; doi:10.1039/d5dt00727e

data_7718983
_publ_section_title
;
 Isolation and characterization of carbene-supported air stable
 Co(II)-radical complexes with bileptic redox non-innocent ligands:
 stability, bonding, ring-opening copolymerization studies and
 photo-catalytic ring cyclization activity.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11182
_journal_page_last               11192
_journal_paper_doi               10.1039/d5dt00727e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C47 H65 Cl Co N3 S3'
_chemical_formula_weight         862.58
_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_update_record
;
2024-08-05 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                82.252(5)
_cell_angle_beta                 79.018(5)
_cell_angle_gamma                68.513(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9335(16)
_cell_length_b                   14.234(2)
_cell_length_c                   18.782(3)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      26.2043
_cell_measurement_theta_min      2.4530
_cell_volume                     2663.3(7)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1380)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            100607
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'Dark Blue'
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.508
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         10928
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0442
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8073
_reflns_number_total             10928
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00727e2.cif
_cod_data_source_block           Co_8b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718983--7718985.cif.
;
_cod_database_code               7718983
_shelx_res_checksum              76432
_shelx_fab_checksum              62193