(<i>E</i>)-<i>N</i>'-[4-(2,4-Dichlorobenzyloxy)-3-methoxybenzylidene]-2-methoxybenzohydrazide sesquihydrate
Liu, Shou-Xin; Tian, Xia; Zhen, Xiao-Li; Li, Zhen-Chao; Han, Jian-Rong; Acta Crystallographica Section E 63 (2007) o4396–o4396; doi:10.1107/S1600536807051070

data_2215953
_publ_section_title
;(<i>E</i>)-<i>N</i>'-[4-(2,4-Dichlorobenzyloxy)-3-methoxybenzylidene]-2-methoxybenzohydrazide
 sesquihydrate
;
_journal_coeditor_code           HB2588
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4396
_journal_page_last               o4396
_journal_paper_doi               10.1107/S1600536807051070
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C23 H20 Cl2 N2 O4, 1.5H2 O'
_chemical_formula_moiety         'C23 H20 Cl2 N2 O4, 1.5(H2 O)'
_chemical_formula_sum            'C23 H23 Cl2 N2 O5.5'
_chemical_formula_weight         486.34
_chemical_name_systematic
;(E)-N'-[4-(2,4-Dichlorobenzyloxy)-3-methoxybenzylidene]-2-methoxybenzohydrazide
sesquihydrate
;
_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                80.93(3)
_cell_angle_beta                 77.85(3)
_cell_angle_gamma                86.50(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7689(16)
_cell_length_b                   8.3390(17)
_cell_length_c                   18.345(4)
_cell_measurement_reflns_used    1784
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      2.30
_cell_volume                     1146.9(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 1997b) and PLATON (Spek, 2003)
;
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5880
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4015
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0509P)^2^+0.5064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                2630
_reflns_number_total             4015
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2588.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2215953
_cod_database_fobs_code          2215953