<i>N</i>'-[(<i>E</i>)-1-(5-Chloro-2-hydroxyphenyl)ethylidene]pyridine-3-carbohydrazide monohydrate
Hussain, Abid; Shafiq, Zahid; Tahir, M. Nawaz; Yaqub, Muhammad; Acta Crystallographica Section E 66 (2010) o1880–; doi:10.1107/S1600536810025213

data_2226503
_publ_section_title
;
 <i>N</i>'-[(<i>E</i>)-1-(5-Chloro-2-hydroxyphenyl)ethylidene]pyridine-3-carbohydrazide
 monohydrate
;
_journal_coeditor_code           HB5528
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1880
_journal_paper_doi               10.1107/S1600536810025213
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H12 Cl N3 O2, H2 O'
_chemical_formula_moiety         'C14 H12 Cl N3 O2, H2 O'
_chemical_formula_sum            'C14 H14 Cl N3 O3'
_chemical_formula_weight         307.73
_chemical_name_systematic
;
<i>N</i>'-[(<i>E</i>)-1-(5-Chloro-2-hydroxyphenyl)ethylidene]pyridine-3-
carbohydrazide 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                90.138(2)
_cell_angle_beta                 95.8350(10)
_cell_angle_gamma                115.755(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1693(5)
_cell_length_b                   7.4964(4)
_cell_length_c                   14.5966(9)
_cell_measurement_reflns_used    1770
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.62
_cell_volume                     701.94(8)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.20
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10105
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.346
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0375P)^2^+0.8617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                2151
_reflns_number_total             2491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5528.cif
_cod_data_source_block           I
_cod_database_code               2226503
_cod_database_fobs_code          2226503