3-[(<i>E</i>)-(7-Chloro-4-quinolyl)hydrazonomethyl]benzonitrile monohydrate
de Ferreira, Marcelle L.; de Souza, Marcus V. N.; Howie, R. Alan; Tiekink, Edward R. T.; Wardell, James L.; Wardell, Solange M. S. V.; Acta Crystallographica Section E 65 (2009) o3239–o3240; doi:10.1107/S1600536809050120

data_2224268
_publ_section_title
;
 3-[(<i>E</i>)-(7-Chloro-4-quinolyl)hydrazonomethyl]benzonitrile
 monohydrate
;
_journal_coeditor_code           HB5242
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3239
_journal_page_last               o3240
_journal_paper_doi               10.1107/S1600536809050120
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C17 H11 Cl N4, H2 O'
_chemical_formula_moiety         'C17 H11 Cl N4, H2 O'
_chemical_formula_sum            'C17 H13 Cl N4 O'
_chemical_formula_weight         324.76
_chemical_name_systematic
;
3-[(<i>E</i>)-(7-Chloro-4-quinolyl)hydrazonomethyl]benzonitrile
mono hydrate
;
_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                110.8897(15)
_cell_angle_beta                 93.4341(16)
_cell_angle_gamma                110.6766(15)
_cell_formula_units_Z            2
_cell_length_a                   8.7406(2)
_cell_length_b                   9.8587(3)
_cell_length_c                   10.2301(2)
_cell_measurement_reflns_used    11816
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     752.93(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    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  '10 cm confocal mirrors'
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14600
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.10
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.10
_refine_ls_R_factor_all          0.060
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max_lt       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^)+(0.0230P)^2^+0.7336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.100
_refine_ls_wR_factor_ref         0.109
_reflns_number_gt                2902
_reflns_number_total             3425
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5242.cif
_cod_data_source_block           I
_cod_original_cell_volume        752.93(3)
_cod_database_code               2224268
_cod_database_fobs_code          2224268