(<i>E</i>)-<i>N</i>'-(5-Chloro-2-hydroxybenzylidene)-4-(8-quinolyloxy)butanohydrazide monohydrate
Zhang, Jian; XiaHou, Guo-Lun; Zhang, Sheng-Sen; Zeng, Jing; Acta Crystallographica Section E 65 (2009) o1695–o1696; doi:10.1107/S1600536809023733

data_2222423
_publ_section_title
;(<i>E</i>)-<i>N</i>'-(5-Chloro-2-hydroxybenzylidene)-4-(8-quinolyloxy)butanohydrazide
 monohydrate
;
_journal_coeditor_code           PK2173
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1695
_journal_page_last               o1696
_journal_paper_doi               10.1107/S1600536809023733
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H18 Cl N3 O3, H2 O'
_chemical_formula_moiety         'C20 H18 Cl N3 O3, H2 O'
_chemical_formula_sum            'C20 H20 Cl N3 O4'
_chemical_formula_weight         401.84
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-(5-Chloro-2-hydroxybenzylidene)-4-(8-
quinolyloxy)butanohydrazide monohydrate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 96.970(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.167(3)
_cell_length_b                   11.150(3)
_cell_length_c                   30.909(10)
_cell_measurement_reflns_used    2234
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.84
_cell_measurement_theta_min      2.62
_cell_volume                     3820.1(19)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0926
_diffrn_reflns_av_sigmaI/netI    0.1074
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            17043
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.315
_refine_ls_abs_structure_details 'Flack (1983), 2525 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1196
_refine_ls_R_factor_gt           0.0791
_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^)+(0.08P)^2^+4.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1983
_reflns_number_gt                3796
_reflns_number_total             5912
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            pk2173.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3820(2)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2222423
_cod_database_fobs_code          2222423