Imidazole-stabilized, electron-deficient boron cations
Sato, Kaoko; Tan, Tristan; Schaefers, Felix; Hahn, Ekkehardt F.; Stephan, Douglas W.; Dalton Transactions  (2017) –; doi:10.1039/C7DT04030J

data_7044734
_publ_section_title
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 Imidazole-stabilized, electron-deficient boron cations
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT04030J
_journal_year                    2017
_chemical_formula_moiety         '(C35 H30 B Cl F10 N2), 0.5 (C7 H8)'
_chemical_formula_sum            'C38.5 H34 B Cl F10 N2'
_chemical_formula_weight         760.93
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-10-19 deposited with the CCDC.
2017-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.103(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8738(4)
_cell_length_b                   17.6595(9)
_cell_length_c                   24.5898(12)
_cell_measurement_reflns_used    2597
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.67
_cell_measurement_theta_min      3.26
_cell_volume                     3392.9(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1808
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6350
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.699
_diffrn_reflns_theta_min         2.029
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.745263
_exptl_absorpt_correction_T_min  0.636564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 2012/1'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         6350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1852
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+19.9069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1846
_refine_ls_wR_factor_ref         0.2408
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3801
_reflns_number_total             6350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04030j2.cif
_cod_data_source_block           ks_twin5
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'C38.50 H34 B Cl F10 N2'
_cod_database_code               7044734
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              56130