(<i>E</i>)-<i>N</i>'-(3,4-Dimethoxybenzylidene)-2-(8-quinolyloxy)acetohydrazide–methanol–water (1/1/1)
Ma, Zhan-Ling; Acta Crystallographica Section E 65 (2009) o3230–; doi:10.1107/S1600536809051034

data_2224275
_publ_section_title
;(<i>E</i>)-<i>N</i>'-(3,4-Dimethoxybenzylidene)-2-(8-quinolyloxy)acetohydrazide--methanol--water
 (1/1/1)
;
_journal_coeditor_code           HB5253
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3230
_journal_paper_doi               10.1107/S1600536809051034
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H19 N3 O4, C H4 O, H2 O'
_chemical_formula_moiety         'C20 H19 N3 O4, C H4 O, H2 O'
_chemical_formula_sum            'C21 H25 N3 O6'
_chemical_formula_weight         415.44
_chemical_name_systematic
;
(<i>E</i>)-<i>N</i>'-(3,4-Dimethoxybenzylidene)-2-(8-
quinolyloxy)acetohydrazide--methanol--water (1/1/1)
;
_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
_cell_angle_alpha                68.702(4)
_cell_angle_beta                 74.552(3)
_cell_angle_gamma                82.458(5)
_cell_formula_units_Z            2
_cell_length_a                   8.807(2)
_cell_length_b                   10.071(3)
_cell_length_c                   13.121(3)
_cell_measurement_reflns_used    583
_cell_measurement_temperature    295
_cell_measurement_theta_max      22.54
_cell_measurement_theta_min      2.60
_cell_volume                     1044.3(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_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
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
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_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.165
_refine_ls_extinction_coef       0.0063(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.005
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_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^)+(0.0363P)^2^+0.0145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                1571
_reflns_number_total             3676
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5253.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_original_cell_volume        1044.4(4)
_cod_database_code               2224275
_cod_database_fobs_code          2224275