A bis-NHC–CAAC dimer derived dicationic diradical
Nayak, Mithilesh Kumar; Sarkar, Pallavi; Elvers, Benedict J.; Mehta, Sakshi; Zhang, Fangyuan; Chrysochos, Nicolas; Krummenacher, Ivo; Vijayakanth, Thangavel; Narayanan, Ramakirushnan Suriya; Dolai, Ramapada; Roy, Biswarup; Malik, Vishal; Rawat, Hemant; Mondal, Abhishake; Boomishankar, Ramamoorthy; Pati, Swapan K.; Braunschweig, Holger; Schulzke, Carola; Ravat, Prince; Jana, Anukul; Chemical Science 13 (2022) 12533–12539; doi:10.1039/D2SC03937K

data_1567812
_publ_section_title
;
 A bis-NHC--CAAC dimer derived dicationic diradical
;
_journal_issue                   42
_journal_name_full               'Chemical Science'
_journal_page_first              12533
_journal_page_last               12539
_journal_paper_doi               10.1039/D2SC03937K
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C33 H60 N6, 2(C F3 O3 S)'
_chemical_formula_sum            'C35 H60 F6 N6 O6 S2'
_chemical_formula_weight         839.01
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-25 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.679(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4086(4)
_cell_length_b                   22.9375(7)
_cell_length_c                   11.3222(3)
_cell_measurement_reflns_used    17614
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.8560
_cell_measurement_theta_min      2.7190
_cell_volume                     4223.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2016 (Sheldrick, 2015)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            56617
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.943
_diffrn_reflns_theta_min         2.502
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.269
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         9882
_refine_ls_number_restraints     567
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0577
_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^)+(0.0830P)^2^+1.3987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7421
_reflns_number_total             9882
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc03937k2.cif
_cod_data_source_block           AJ0161RT
_cod_depositor_comments
'Adding full bibliography for 1567803--1567816.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567812
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.920
_shelx_estimated_absorpt_t_max   0.948
_shelx_res_checksum              23009
_shelx_hkl_checksum              52348