(<i>E</i>)-2-[2-(4-Chlorobenzylidene)hydrazin-1-yl]-4-{[3-(dimethylazaniumyl)propyl]amino}quinazolin-1-ium bis(perchlorate)
Jiang, Nan; Zuo, Jian; Wang, Haiyan; Han, Ming; Zhai, Xin; Acta Crystallographica Section E 68 (2012) o1557–o1558; doi:10.1107/S1600536812018272

data_2234682
_publ_section_title
;
 (<i>E</i>)-2-[2-(4-Chlorobenzylidene)hydrazin-1-yl]-4-{[3-(dimethylazaniumyl)propyl]amino}quinazolin-1-ium
 bis(perchlorate)
;
_journal_coeditor_code           IM2363
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1557
_journal_page_last               o1558
_journal_paper_doi               10.1107/S1600536812018272
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H25 Cl N6 2+, 2Cl O4 -'
_chemical_formula_moiety         'C20 H25 Cl N6 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C20 H25 Cl3 N6 O8'
_chemical_formula_weight         583.81
_chemical_name_systematic
;
(<i>E</i>)-2-[2-(4-Chlorobenzylidene)hydrazin-1-yl]-
4-{[3-(dimethylazaniumyl)propyl]amino}quinazolin-1-ium bis(perchlorate)
;
_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                104.745(9)
_cell_angle_beta                 91.146(10)
_cell_angle_gamma                96.210(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4533(18)
_cell_length_b                   10.5018(18)
_cell_length_c                   12.626(2)
_cell_measurement_reflns_used    4829
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.103
_cell_measurement_theta_min      2.513
_cell_volume                     1330.9(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12435
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.399
_exptl_absorpt_correction_T_max  0.9316
_exptl_absorpt_correction_T_min  0.9068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.917
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4889
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0714
_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^)+(0.1339P)^2^+1.0689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2191
_reflns_number_gt                3979
_reflns_number_total             4889
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2363.cif
_cod_data_source_block           I
_cod_database_code               2234682
_cod_database_fobs_code          2234682