Crystal structure of 1,3-bis(2,6-diisopropylphenyl)-4,5-dimethyl-1<i>H</i>-imidazol-3-ium bromide dichloromethane disolvate
Berger, Matthias; Auner, Norbert; Bolte, Michael; Acta Crystallographica Section E 70 (2014) o1193–o1194; doi:10.1107/S1600536814023150

data_2240104
_publ_section_title
;
 Crystal structure of
 1,3-bis(2,6-diisopropylphenyl)-4,5-dimethyl-1<i>H</i>-imidazol-3-ium
 bromide dichloromethane disolvate
;
_journal_coeditor_code           HB7303
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1193
_journal_page_last               o1194
_journal_paper_doi               10.1107/S1600536814023150
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C29 H41 N2 + , Br - , 2C H2 Cl2 '
_chemical_formula_moiety         'C29 H41 N2, 2(C H2 Cl2), Br'
_chemical_formula_sum            'C31 H45 Br Cl4 N2'
_chemical_formula_weight         667.40
_chemical_name_systematic
;
1,3-Bis(2,6-diisopropylphenyl)-4,5-dimethyl-1<i>H</i>-imidazol-3-ium bromide
dichloromethane disolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 98.480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0644(11)
_cell_length_b                   16.6082(17)
_cell_length_c                   10.7107(15)
_cell_measurement_reflns_used    20226
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      3.2
_cell_volume                     1770.7(4)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-Area (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1564
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21288
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         3.195
_exptl_absorpt_coefficient_mu    1.484
_exptl_absorpt_correction_T_max  .756
_exptl_absorpt_correction_T_min  .756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1802
_refine_ls_R_factor_gt           0.1631
_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^)+(0.1372P)^2^+27.7491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3826
_refine_ls_wR_factor_ref         0.3929
_reflns_number_gt                2618
_reflns_number_total             3229
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7303sup1.cif
_cod_data_source_block           I
_cod_database_code               2240104
_cod_database_fobs_code          2240104
_shelx_estimated_absorpt_t_min   0.756
_shelx_estimated_absorpt_t_max   0.756
_shelx_hkl_checksum              17459
_shelx_res_checksum              16678
_shelxl_version_number           2.013