4-[(<i>E</i>)-2-(2,4-Dichlorobenzylidene)hydrazin-1-yl]quinolin-1-ium chloride monohydrate
Wardell, Solange M. S. V.; Tiekink, Edward R. T.; Wardell, James L.; de Ferreira, Marcelle; de Souza, Marcus V. N.; Acta Crystallographica Section E 68 (2012) o1232–o1233; doi:10.1107/S1600536812012962

data_2234474
_publ_section_title
;
 4-[(<i>E</i>)-2-(2,4-Dichlorobenzylidene)hydrazin-1-yl]quinolin-1-ium
 chloride monohydrate
;
_journal_coeditor_code           XU5495
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1232
_journal_page_last               o1233
_journal_paper_doi               10.1107/S1600536812012962
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H12 Cl2 N3 +, Cl -, H2 O'
_chemical_formula_moiety         'C16 H12 Cl2 N3 +, Cl -, H2 O'
_chemical_formula_sum            'C16 H14 Cl3 N3 O'
_chemical_formula_weight         370.65
_chemical_name_systematic
;
4-[(<i>E</i>)-2-(2,4-Dichlorobenzylidene)hydrazin-1-yl]quinolin-1-ium
chloride 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                87.831(2)
_cell_angle_beta                 87.171(2)
_cell_angle_gamma                87.146(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6815(2)
_cell_length_b                   9.7491(3)
_cell_length_c                   10.8418(3)
_cell_measurement_reflns_used    10943
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     809.41(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16815
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3701
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0455P)^2^+0.2111P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                3016
_reflns_number_total             3701
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5495.cif
_cod_data_source_block           I
_cod_database_code               2234474
_cod_database_fobs_code          2234474