1,1'-Bis(4-fluorobenzyl)-3,3'-ethylenediimidazolium dichloride monohydrate
Lee, Hon Man; Chen, Chih-Yuen; Wen-Ling, Chen; Hung-Ching, Lin; Acta Crystallographica Section E 63 (2007) o315–o316; doi:10.1107/S1600536806053402

data_2211774
_publ_section_title
;
 1,1'-Bis(4-fluorobenzyl)-3,3'-ethylenediimidazolium dichloride
 monohydrate
;
_journal_coeditor_code           CI2250
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o315
_journal_page_last               o316
_journal_paper_doi               10.1107/S1600536806053402
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C22 H22 F2 N4 2+, 2Cl -, H2 O'
_chemical_formula_moiety         'C22 H22 F2 N4 2+, 2(Cl -), H2 O'
_chemical_formula_sum            'C22 H24 Cl2 F2 N4 O'
_chemical_formula_weight         469.35
_chemical_name_systematic
;
1,1'-Bis(4-fluorobenzyl)-3,3'-ethylenediimidazolium dichloride 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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.409(4)
_cell_angle_beta                 84.100(4)
_cell_angle_gamma                85.743(4)
_cell_formula_units_Z            2
_cell_length_a                   8.6232(11)
_cell_length_b                   10.7019(13)
_cell_length_c                   12.7024(16)
_cell_measurement_reflns_used    1095
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      3.2
_cell_volume                     1140.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0762
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9371
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  0.9685
_exptl_absorpt_correction_T_min  0.9110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0544P)^2^+0.0086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                2819
_reflns_number_total             4918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2250.cif
_cod_data_source_block           I
_cod_database_code               2211774
_cod_database_fobs_code          2211774