2-Dimethylamino-1-(2-ethoxy-2-oxoethyl)-3-methyl-4,5-dihydroimidazolium tetraphenylborate
Tiritiris, Ioannis; Kantlehner, Willi; IUCrData 1 (2016) x160109–; doi:10.1107/S2414314616001097

data_1542458
_publ_section_title
;
 2-Dimethylamino-1-(2-ethoxy-2-oxoethyl)-3-methyl-4,5-dihydroimidazolium
 tetraphenylborate
;
_journal_coeditor_code           FF4001
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x160109
_journal_paper_doi               10.1107/S2414314616001097
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C10 H20 N3 O2 +, C24 H20 B -'
_chemical_formula_moiety         'C10 H20 N3 O2 +, C24 H20 B -'
_chemical_formula_sum            'C34 H40 B N3 O2'
_chemical_formula_weight         533.50
_chemical_name_systematic
;
2-Dimethylamino-1-(2-ethoxy-2-oxoethyl)-3-methyl-4,5-dihydroimidazolium
tetraphenylborate
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.00
_cell_angle_beta                 105.468(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3033(6)
_cell_length_b                   10.3598(4)
_cell_length_c                   20.2825(9)
_cell_measurement_reflns_used    7075
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      0.41
_cell_volume                     2896.6(2)
_computing_cell_refinement
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Hooft, 2004)
;
_computing_data_reduction
;
DENZO-SMN (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.210
_diffrn_reflns_theta_min         2.955
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0649
_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^)+(0.0368P)^2^+2.4901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                4502
_reflns_number_total             7012
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff4001sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542458.cif.'
_cod_database_code               1542458
_cod_database_fobs_code          1542458
_shelx_hkl_checksum              90886
_shelx_res_checksum              16091