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_7718984
_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 S2 Se'
_chemical_formula_weight         909.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Intrinsic Phasing'
_audit_creation_method
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2025-05-18 deposited with the CCDC.	2025-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8203(8)
_cell_length_b                   26.8357(14)
_cell_length_c                   10.3438(5)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      20.1852
_cell_measurement_theta_min      2.3998
_cell_measurement_wavelength     0.71073
_cell_volume                     4946.6(4)
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.391
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 360.0; len=   0.5; end= 360.5 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg omega= 270.316 deg chi=  24.000 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.0; end= 390.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  11.079 deg phi= 108.000 deg chi=  68.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.0; end= 390.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  11.079 deg phi= 324.000 deg chi=  68.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.0; end= 390.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  11.079 deg phi= 252.000 deg chi=  68.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi= 144.000 deg chi= -44.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi=   0.000 deg chi= -44.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.0; end= 390.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  11.079 deg phi= 180.000 deg chi=  68.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi= 288.000 deg chi= -44.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  66.0; end= 390.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  11.079 deg phi=  36.000 deg chi=  68.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi=  72.000 deg chi= -44.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  53.0; end= 377.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   4.793 deg phi= 360.000 deg chi=  68.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=   5.0; len= 106.0; end= 111.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg phi= 216.000 deg chi= -44.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg omega= 359.214 deg chi= -24.000 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 324.6; len=  47.0; end= 371.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   1.597 deg phi= 360.000 deg chi=  68.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 360.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=   3.195 deg omega=   3.942 deg chi= -44.500 deg] 
measure for 7.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
;
_diffrn_measurement_device       'Four circle Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            350520
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_reduction_process narrow-frame
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         1.969
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_target            Mo
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.898
_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    1.221
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.059
_refine_diff_density_max         1.926
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.476(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         14485
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0612
_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^)+(0.0997P)^2^+0.3888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1783
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8094
_reflns_number_total             14485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00727e2.cif
_cod_data_source_block           Sujit_Co8a_Se_a
_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               7718984
_shelx_shelxl_version_number     2019/3
_exptl_bruker_absorpt_correction_t_ratio 0.9535
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_measurement_bruker_total_exposure_time 29460.0
_diffrn_reflns_bruker_av_norm_i  122.412
_diffrn_reflns_bruker_number_gt  136610
_computing_bruker_data_scaling
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_geom_details
; All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
_shelx_res_checksum              46839