(<i>E</i>)-2-[2-(4-Chlorobenzylidene)hydrazinyl]-4-[3-(morpholin-4-ium-4-yl)propylamino]quinazolin-1-ium bis(perchlorate)
Jiang, Nan; Zuo, Jian; Zhu, Wenmin; Zhao, Xinjie; Zhai, Xin; Acta Crystallographica Section E 68 (2012) o1819–; doi:10.1107/S1600536812021678

data_2235269
_publ_section_title
;
 (<i>E</i>)-2-[2-(4-Chlorobenzylidene)hydrazinyl]-4-[3-(morpholin-4-ium-4-yl)propylamino]quinazolin-1-ium
 bis(perchlorate)
;
_journal_coeditor_code           VM2162
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1819
_journal_paper_doi               10.1107/S1600536812021678
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C22 H27 Cl N6 O 2+, 2Cl O4 -'
_chemical_formula_moiety         'C22 H27 Cl N6 O 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C22 H27 Cl3 N6 O9'
_chemical_formula_weight         625.85
_chemical_name_systematic
;
(<i>E</i>)-2-[2-(4-Chlorobenzylidene)hydrazinyl]-4-[3-(morpholin-4-ium-
4-yl)propylamino]quinazolin-1-ium bis(perchlorate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.127(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1835(7)
_cell_length_b                   11.6719(4)
_cell_length_c                   16.7332(6)
_cell_measurement_reflns_used    1056
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.410
_cell_measurement_theta_min      2.985
_cell_volume                     2928.0(2)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker 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  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16024
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_correction_T_min  0.9033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5127
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0701
_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^)+(0.1136P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.2151
_reflns_number_gt                2840
_reflns_number_total             5127
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2162.cif
_cod_data_source_block           I
_cod_original_cell_volume        2927.98(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235269
_cod_database_fobs_code          2235269