Crystal structure of 2-chloro-1,3-(2,6-diisopropylphenyl)-4,5-dihydro-1<i>H</i>-imidazol-3-ium tetrakis(3,5-trifluoromethylphenyl)borate
Stack, Darcie L.; Masuda, Jason D.; Acta Crystallographica Section E 72 (2016) 1471–1474; doi:10.1107/S2056989016014584

data_2241852
_publ_section_title
;
 Crystal structure of
 2-chloro-1,3-(2,6-diisopropylphenyl)-4,5-dihydro-1<i>H</i>-imidazol-3-ium
 tetrakis(3,5-trifluoromethylphenyl)borate
;
_journal_coeditor_code           LH5822
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1471
_journal_page_last               1474
_journal_paper_doi               10.1107/S2056989016014584
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C17 H38 Cl N2 + , C32 H12 B F24'
_chemical_formula_moiety         'C59 H50 B Cl F24 N2'
_chemical_formula_sum            'C59 H50 B Cl F24 N2'
_chemical_formula_weight         1289.27
_chemical_name_systematic
;
2-Chloro-1,3-(2,6-diisopropylphenyl)-4,5-dihydro-1<i>H</i>-imidazol-3-ium
tetrakis(3,5-trifluoromethylphenyl)borate
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 116.4280(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5025(12)
_cell_length_b                   17.8739(12)
_cell_length_c                   19.7857(13)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.28
_cell_volume                     5859.5(7)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>XS</i> in SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens/Bruker APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40063
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.022
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.447
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         10921
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0464P)^2^+4.6564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                8363
_reflns_number_total             10921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5822sup1.cif
_cod_data_source_block           I
_cod_database_code               2241852
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.986
_shelx_hkl_checksum              27182
_shelx_res_checksum              24422
_cod_database_fobs_code 2241852