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_1567816
_publ_section_title
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 A bis-NHC--CAAC dimer derived dicationic diradical
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_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 H58 N6, 4(C F3 O3 S), 0.5 (H2 O)'
_chemical_formula_sum            'C37 H59 F12 N6 O12.5 S4'
_chemical_formula_weight         1144.14
_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
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2022-08-29 deposited with the CCDC.	2022-09-21 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 93.80(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.521(3)
_cell_length_b                   11.291(2)
_cell_length_c                   30.821(6)
_cell_measurement_reflns_used    58431
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      59.0
_cell_measurement_theta_min      4.0
_cell_volume                     5042.2(17)
_computing_cell_refinement       'X-Area by STOE & Cie GmbH 2010'
_computing_data_collection       'X-Area by STOE & Cie GmbH 2010'
_computing_data_reduction        'X-Area by STOE & Cie GmbH 2010'
_computing_molecular_graphics    'XP Version 5.1 by Bruker AXS 1998'
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2016/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            56832
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.511
_diffrn_reflns_theta_min         1.994
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_correction_T_min  0.8340
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       needle
_exptl_crystal_F_000             2380
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.00133(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         13960
_refine_ls_number_restraints     423
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0541P)^2^+2.3344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1442
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7490
_reflns_number_total             13960
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc03937k2.cif
_cod_data_source_block           MK645
_cod_depositor_comments
'Adding full bibliography for 1567803--1567816.cif.'
_cod_original_cell_volume        5042.4(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C37 H59 F12 N6 O12.50 S4'
_cod_database_code               1567816
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.983
_exptl_absorpt_special_details
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programs X-Red32 and X-Shape by STOE & Cie GmbH 2010
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_shelx_res_checksum              52839
_shelx_hkl_checksum              61274