Isolation of base stabilized fluoroborylene and its radical cation.
Sarkar, Samir Kumar; Siddiqui, Mujahuddin M.; Kundu, Subrata; Ghosh, Munmun; Kretsch, Johannes; Stollberg, Peter; Herbst-Irmer, Regine; Stalke, Dietmar; Stückl, A Claudia; Schwederski, Brigitte; Kaim, Wolfgang; Ghorai, Sagar; Jemmis, Eluvathingal D.; Roesky, Herbert W.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8551–8555; doi:10.1039/c9dt01899a

data_7701537
_publ_section_title
;
 Isolation of base stabilized fluoroborylene and its radical cation.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8551
_journal_page_last               8555
_journal_paper_doi               10.1039/c9dt01899a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         '2(C40 H62 B F N2), 2(C24 B F20), C7 H8'
_chemical_formula_sum            'C135 H132 B4 F42 N4'
_chemical_formula_weight         2651.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-02-28 deposited with the CCDC.	2019-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.85(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.121(4)
_cell_length_b                   28.125(4)
_cell_length_c                   21.074(3)
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.1865
_cell_measurement_theta_min      2.412
_cell_volume                     12519(5)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection       'APEX2 v2012.2'
_computing_data_reduction        'SAINT V8.38A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            124907
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_min         1.206
_diffrn_source                   'BRUKER Rotating Anode'
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.6024
_exptl_absorpt_correction_T_min  0.4832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.00031(4)
_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   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         11510
_refine_ls_number_restraints     1647
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0729
_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^)+60.1140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8991
_reflns_number_total             11510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01899a2.cif
_cod_data_source_block           noli
_cod_original_cell_volume        12519(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7701537
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              62304