4-[(<i>E</i>)-2-(2-Chlorobenzylidene)hydrazin-1-yl]quinolin-1-ium chloride dihydrate
Tiekink, Edward R. T.; Wardell, Solange M. S. V.; Wardell, James L.; de Ferreira, Marcelle; de Souza, Marcus V. N.; Kaiser, Carlos R.; Acta Crystallographica Section E 68 (2012) o1850–o1851; doi:10.1107/S1600536812022660

data_2235118
_publ_section_title
;
 4-[(<i>E</i>)-2-(2-Chlorobenzylidene)hydrazin-1-yl]quinolin-1-ium
 chloride dihydrate
;
_journal_coeditor_code           KJ2202
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1850
_journal_page_last               o1851
_journal_paper_doi               10.1107/S1600536812022660
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H13 Cl N3 +, Cl -, 2H2 O'
_chemical_formula_moiety         'C16 H13 Cl N3 +, Cl -, 2(H2 O)'
_chemical_formula_sum            'C16 H17 Cl2 N3 O2'
_chemical_formula_weight         354.23
_chemical_name_systematic
;
4-[(<i>E</i>)-2-(2-Chlorobenzylidene)hydrazin-1-yl]quinolin-1-ium
chloride dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.660(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.5946(3)
_cell_length_b                   20.1550(19)
_cell_length_c                   18.2192(17)
_cell_measurement_reflns_used    20901
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1675.8(2)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type
;
Bruker--Nonius Roper CCD camera on a \k-goniostat
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker--Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1460
_diffrn_reflns_av_sigmaI/netI    0.1379
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14027
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.785578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.545
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2924
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.2001
_refine_ls_R_factor_gt           0.0955
_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^)+(0.0000P)^2^+18.2957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.2234
_reflns_number_gt                1565
_reflns_number_total             2924
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2202.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235118
_cod_database_fobs_code          2235118