Isolation and characterization of a blue coloured three coordinate Cu(I)-radical complex with an S<sub>3</sub> donor set.
Das, Sujit; Suthar, Sonam; Francis, Maria; Ghosh, Saurav; Mondal, Sangita; Kumar, Sunil; Mondal, Kartik Chandra; Chemical communications (Cambridge, England) 61 (2025) 2746–2749; doi:10.1039/d4cc03777d

data_7133845
_publ_section_title
;
 Isolation and characterization of a blue coloured three coordinate
 Cu(I)-radical complex with an S<sub>3</sub> donor set.
;
_journal_issue                   13
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2746
_journal_page_last               2749
_journal_paper_doi               10.1039/d4cc03777d
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C108 H139 Cu2 N8 S8'
_chemical_formula_weight         1932.82
_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   geom
_audit_update_record
;
2024-07-23 deposited with the CCDC.	2024-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.274(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3152(8)
_cell_length_b                   40.9418(19)
_cell_length_c                   20.7779(10)
_cell_measurement_reflns_used    9155
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      19.4780
_cell_measurement_theta_min      2.2222
_cell_volume                     12892.8(11)
_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      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1214
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            347138
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.88
_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    0.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             4116
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.388
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.717
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1465
_refine_ls_number_reflns         22826
_refine_ls_number_restraints     1311
_refine_ls_restrained_S_all      0.807
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0552
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.2350
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13842
_reflns_number_total             22826
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03777d2.cif
_cod_data_source_block           Cu_3a_2
_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 7133845.cif.
;
_cod_database_code               7133845
_shelx_res_checksum              79560
_shelx_hkl_checksum              41075
_shelx_fab_checksum              5546