1,1'-Methylenebis[3-(2,6-diisopropylphenyl)-3,4,5,6-tetrahydropyrimidin-1-ium] dibromide ethanol monosolvate monohydrate
Bian, Huanyu; Yang, Liangru; Yuan, Jinwei; Mao, Pu; Xiao, Yongmei; Acta Crystallographica Section E 69 (2013) o1377–o1378; doi:10.1107/S1600536813021004

data_2238554
_publ_section_title
;
 1,1'-Methylenebis[3-(2,6-diisopropylphenyl)-3,4,5,6-tetrahydropyrimidin-1-ium]
 dibromide ethanol monosolvate monohydrate
;
_journal_coeditor_code           SU2619
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1377
_journal_page_last               o1378
_journal_paper_doi               10.1107/S1600536813021004
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C33 H50 N4 2+, 2Br -, C2 H6 O, H2 O'
_chemical_formula_moiety         'C33 H50 N4 2+, 2(Br -), C2 H6 O, H2 O'
_chemical_formula_sum            'C35 H58 Br2 N4 O2'
_chemical_formula_weight         726.67
_chemical_name_systematic
;
1,1'-Methylenebis[3-(2,6-diisopropylphenyl)-3,4,5,6-tetrahydropyrimidin-1-ium]
dibromide ethanol monosolvate monohydrate
;
_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
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.361(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6267(4)
_cell_length_b                   10.3769(2)
_cell_length_c                   26.9387(6)
_cell_measurement_reflns_used    5778
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      26.3150
_cell_measurement_theta_min      2.9846
_cell_volume                     3808.14(16)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            20153
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    2.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7763
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+1.5781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                5411
_reflns_number_total             7763
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2619.cif
_cod_data_source_block           I
_cod_original_cell_volume        3808.13(16)
_cod_database_code               2238554
_cod_database_fobs_code          2238554