Bis(diiminate)-based boron difluoro complexes: effective synthon for bis(borenium) cations.
Parveen, Darakshan; Yadav, Rahul Kumar; Mondal, Bijan; Dallon, Marie; Sarazin, Yann; Roy, Dipak Kumar; Dalton transactions (Cambridge, England : 2003) 53 (2024) 14139–14143; doi:10.1039/d4dt02050b

data_7716971
_publ_section_title
;
 Bis(diiminate)-based boron difluoro complexes: effective synthon for
 bis(borenium) cations.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14139
_journal_page_last               14143
_journal_paper_doi               10.1039/d4dt02050b
_journal_volume                  53
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C38 H52 B2 F8 N4 O6 S2, 4(C H Cl3)'
_chemical_formula_sum            'C42 H56 B2 Cl12 F8 N4 O6 S2'
_chemical_formula_weight         1376.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-05-29 deposited with the CCDC.	2024-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.181(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.1344(16)
_cell_length_b                   11.0335(12)
_cell_length_c                   20.579(2)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4307
_cell_measurement_theta_min      2.3948
_cell_measurement_wavelength     0.710730
_cell_volume                     3031.2(6)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2023)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0150214
_diffrn_orient_matrix_UB_12      0.0699623
_diffrn_orient_matrix_UB_13      -0.0259250
_diffrn_orient_matrix_UB_21      0.0633291
_diffrn_orient_matrix_UB_22      -0.0405569
_diffrn_orient_matrix_UB_23      0.0001225
_diffrn_orient_matrix_UB_31      -0.0370810
_diffrn_orient_matrix_UB_32      -0.0409241
_diffrn_orient_matrix_UB_33      -0.0444417
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32161
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         2.096
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       prism
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6937
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+2.1366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                5581
_reflns_number_total             6937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt02050b2.cif
_cod_data_source_block           RAH30
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716971
_shelx_res_checksum              23282
_shelx_hkl_checksum              92061