1,3-Bis(4-<i>tert</i>-butylbenzyl)-4,5-dihydroimidazolium chloride monohydrate
Arslan, Hakan; VanDerveer, Don; Yaşar, Sedat; Özdemir, İsmail; Çetinkaya, Bekir; Acta Crystallographica Section E 65 (2009) o310–o311; doi:10.1107/S1600536809000452

data_2220805
_publ_section_title
;
 1,3-Bis(4-<i>tert</i>-butylbenzyl)-4,5-dihydroimidazolium chloride
 monohydrate
;
_journal_coeditor_code           HG2460
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o310
_journal_page_last               o311
_journal_paper_doi               10.1107/S1600536809000452
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C25 H35 N2 +, Cl -, H2 O'
_chemical_formula_moiety         'C25 H35 N2 +, Cl -, H2 O'
_chemical_formula_sum            'C25 H37 Cl N2 O'
_chemical_formula_weight         417.02
_chemical_name_systematic
;1,3-Bis(4-<i>tert</i>-butylbenzyl)-4,5-dihydroimidazolium chloride
 monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.205(4)
_cell_length_b                   10.148(2)
_cell_length_c                   13.452(3)
_cell_measurement_reflns_used    5990
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.7225
_cell_measurement_theta_min      2.3061
_cell_volume                     2447.4(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Rigaku AFC 8S Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17800
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.9914
_exptl_absorpt_correction_T_min  0.9292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4297
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0868P)^2^+3.6749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.2072
_reflns_number_gt                2886
_reflns_number_total             4297
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2460.cif
_cod_data_source_block           I
_cod_original_cell_volume        2447.3(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220805
_cod_database_fobs_code          2220805