Bis[2-(4-aminophenyl)-4,5-dihydro-1<i>H</i>-imidazol-3-ium] dichloride monohydrate
Molčanov, Krešimir; Stolić, Ivana; Kojić-Prodić, Biserka; Bajić, Miroslav; Acta Crystallographica Section E 67 (2011) o3450–o3451; doi:10.1107/S1600536811050070

data_2232561
_publ_section_title
;
 Bis[2-(4-aminophenyl)-4,5-dihydro-1<i>H</i>-imidazol-3-ium] dichloride
 monohydrate
;
_journal_coeditor_code           BQ2316
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3450
_journal_page_last               o3451
_journal_paper_doi               10.1107/S1600536811050070
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '2C9 H12 N3 +, 2Cl -, H2 O'
_chemical_formula_moiety         '2(C9 H12 N3 +), 2(Cl -), H2 O'
_chemical_formula_sum            'C9 H13 Cl N3 O0.5'
_chemical_formula_weight         206.67
_chemical_name_systematic
;
Bis[2-(4-aminophenyl)-4,5-dihydro-1<i>H</i>-imidazol-3-ium] dichloride hydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.5307(2)
_cell_length_b                   17.9659(4)
_cell_length_c                   22.4290(5)
_cell_measurement_reflns_used    4375
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.9604
_cell_measurement_theta_min      3.149
_cell_volume                     4243.42(16)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Oxford Xcalibur Nova R Ruby'
_diffrn_measurement_method       'CCD detector, \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13695
_diffrn_reflns_theta_full        76.15
_diffrn_reflns_theta_max         76.15
_diffrn_reflns_theta_min         3.94
_exptl_absorpt_coefficient_mu    2.914
_exptl_absorpt_correction_T_max  0.8923
_exptl_absorpt_correction_T_min  0.3886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSPACK; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4375
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+0.1666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                3054
_reflns_number_total             4375
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2316.cif
_cod_data_source_block           I
_cod_database_code               2232561
_cod_database_fobs_code          2232561