1-(3-Ammoniomethyl-2,4,6-trimethylbenzyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium dibromide monohydrate
Zhang, Chao; Ren, Yong; Luo, Mei-Ming; Acta Crystallographica Section E 65 (2009) o1023–o1024; doi:10.1107/S1600536809012811

data_2221875
_publ_section_title
;1-(3-Ammoniomethyl-2,4,6-trimethylbenzyl)-3-(2,4,6-trimethylphenyl)imidazol-1-ium
 dibromide monohydrate
;
_journal_coeditor_code           ZL2182
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1023
_journal_page_last               o1024
_journal_paper_doi               10.1107/S1600536809012811
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C25 H35 N3 2+, 2Br -, H2 O'
_chemical_formula_moiety         'C25 H35 N3 2+, 2(Br -), H2 O'
_chemical_formula_sum            'C25 H37 Br2 N3 O'
_chemical_formula_weight         555.40
_chemical_melting_point          501
_chemical_name_systematic
;
1-(3-Ammoniomethyl-2,4,6-trimethylbenzyl)-3-(2,4,6-trimethylphenyl)imidazol-
1-ium dibromide monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.48(4)
_cell_angle_beta                 70.26(4)
_cell_angle_gamma                80.58(3)
_cell_formula_units_Z            2
_cell_length_a                   10.594(4)
_cell_length_b                   10.800(3)
_cell_length_c                   13.193(4)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      7.78
_cell_measurement_theta_min      4.50
_cell_volume                     1302.0(9)
_computing_cell_refinement       'DIFRAC (Gabe et al., 1993)'
_computing_data_collection       'DIFRAC (Gabe et al., 1993)'
_computing_data_reduction        'NRCVAX (Gabe et al., 1989)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0071
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4856
_diffrn_reflns_theta_full        25.55
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        2.679
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.134
_exptl_absorpt_correction_T_max  0.3670
_exptl_absorpt_correction_T_min  0.3033
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '(Farrugia, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.012
_refine_diff_density_min         -0.581
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4745
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1105
_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
'calc w=1/[\s^2^(Fo^2^)+(0.12P)^2^+0.3033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.2027
_reflns_number_gt                2966
_reflns_number_total             4745
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2182.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2221875
_cod_database_fobs_code          2221875