#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/62/2006256.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006256
loop_
_publ_author_name
'Chen, Wei'
'Zhang, X.'
'Shan, B.'
'You, X.'
_publ_section_title
;
 3,4-Dimethoxybenzaldehyde Isonicotinoylhydrazone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              775
_journal_page_last               777
_journal_paper_doi               10.1107/S0108270197000516
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C15 H15 N3 O3'
_chemical_formula_sum            'C15 H15 N3 O3'
_chemical_formula_weight         285.30
_chemical_name_systematic
;
 3,4-dimethoxybenzylideneisonicotinoylhydrazone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.320(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8100(10)
_cell_length_b                   13.8044(7)
_cell_length_c                   8.9250(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     1426.7(2)
_computing_cell_refinement       'CAD-4 VAX/PC'
_computing_data_collection       'CAD-4 VAX/PC (Enraf-Nonius, 1988)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      300(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_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  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2675
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Cut from a thick needle'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.457
_refine_ls_extinction_coef       0.063(5)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.973
_refine_ls_goodness_of_fit_obs   1.158
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_restrained_S_obs      1.158
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_obs          .0595
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0768P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1405
_refine_ls_wR_factor_obs         .1265
_reflns_number_observed          1510
_reflns_number_total             2511
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ta1119.cif
_cod_data_source_block           zxm14
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0768P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0768P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006256
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 .0590(10) .0670(10) .0440(10) .0054(9) .0116(8) .0080(9)
O2 .0550(10) .0750(10) .0700(10) .0170(10) .0160(10) .0150(10)
O3 .0510(10) .0830(10) .0810(10) .0160(10) .0220(10) .0000(10)
N1 .060(2) .083(2) .107(2) .019(2) .0210(10) .003(2)
N2 .0450(10) .0590(10) .0460(10) .0100(10) .0121(9) .0100(10)
N3 .0410(10) .0570(10) .0500(10) .0060(10) .0085(9) .0000(10)
C1 .051(2) .069(2) .115(3) -.003(2) .020(2) -.018(2)
C2 .055(2) .056(2) .079(2) .0000(10) .0180(10) -.005(2)
C3 .0460(10) .052(2) .0400(10) .0040(10) .0110(10) -.0050(10)
C4 .060(2) .064(2) .069(2) .0100(10) .0300(10) .009(2)
C5 .081(2) .071(2) .092(2) .027(2) .036(2) .019(2)
C6 .0480(10) .0500(10) .0370(10) -.0010(10) .0080(10) -.0050(10)
C7 .0460(10) .053(2) .0480(10) .0020(10) .0090(10) .0030(10)
C8 .0420(10) .054(2) .0500(10) .0010(10) .0110(10) .0020(10)
C9 .051(2) .066(2) .052(2) .0010(10) .0110(10) .0080(10)
C10 .0460(10) .075(2) .059(2) .0000(10) .0180(10) -.002(2)
C11 .0390(10) .058(2) .065(2) .0040(10) .0110(10) -.0040(10)
C12 .0420(10) .050(2) .057(2) .0050(10) .0060(10) .0040(10)
C13 .0450(10) .055(2) .050(2) .0020(10) .0140(10) .0010(10)
C14 .062(2) .076(2) .070(2) .011(2) .012(2) .023(2)
C15 .056(2) .087(2) .103(3) .005(2) .039(2) -.011(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
O1 .84080(10) .83010(10) .1389(2) .0562(5) Uani d . 1 . O
O2 .3135(2) 1.01950(10) .1816(2) .0663(6) Uani d . 1 . O
O3 .2164(2) 1.00800(10) .4124(2) .0703(6) Uani d . 1 . O
N1 1.1895(2) .6358(2) .3613(3) .0829(8) Uani d . 1 . N
N2 .7854(2) .75870(10) .3416(2) .0496(5) Uani d . 1 . N
H2 .8029(2) .71910(10) .4169(2) .060 Uiso calc R 1 . H
N3 .6792(2) .80560(10) .3150(2) .0494(5) Uani d . 1 . N
C1 1.1763(2) .7252(2) .3056(4) .0775(9) Uani d . 1 . C
H1 1.2418(2) .7580(2) .2903(4) .093 Uiso calc R 1 . H
C2 1.0719(2) .7722(2) .2693(3) .0626(7) Uani d . 1 . C
H2A 1.0674(2) .8348(2) .2303(3) .075 Uiso calc R 1 . H
C3 .9737(2) .7244(2) .2918(3) .0458(6) Uani d . 1 . C
C4 .9856(2) .6311(2) .3477(3) .0618(8) Uani d . 1 . C
H4 .9215(2) .5963(2) .3632(3) .074 Uiso calc R 1 . H
C5 1.0941(3) .5903(2) .3800(4) .0786(9) Uani d . 1 . C
H5 1.1010(3) .5272(2) .4172(4) .094 Uiso calc R 1 . H
C6 .8605(2) .7752(2) .2497(3) .0450(6) Uani d . 1 . C
C7 .6224(2) .7983(2) .4217(3) .0492(6) Uani d . 1 . C
H7 .6518(2) .7599(2) .5061(3) .059 Uiso calc R 1 . H
C8 .5131(2) .8477(2) .4161(3) .0481(6) Uani d . 1 . C
C9 .4583(2) .8415(2) .5385(3) .0562(7) Uani d . 1 . C
H9 .4889(2) .8017(2) .6206(3) .067 Uiso calc R 1 . H
C10 .3582(2) .8937(2) .5414(3) .0587(7) Uani d . 1 . C
H10 .3222(2) .8886(2) .6249(3) .070 Uiso calc R 1 . H
C11 .3125(2) .9525(2) .4215(3) .0537(7) Uani d . 1 . C
C12 .3663(2) .9590(2) .2946(3) .0503(6) Uani d . 1 . C
C13 .4649(2) .9069(2) .2922(3) .0496(6) Uani d . 1 . C
H13 .5000(2) .9110(2) .2078(3) .060 Uiso calc R 1 . H
C14 .3689(2) 1.0317(2) .0550(3) .0696(8) Uani d . 1 . C
H14A .3247(2) 1.0755(2) -.0173(3) .104 Uiso calc R 1 . H
H14B .3745(2) .9701(2) .0069(3) .104 Uiso calc R 1 . H
H14C .4450(2) 1.0576(2) .0898(3) .104 Uiso calc R 1 . H
C15 .1577(2) 1.0033(2) .5379(4) .0790(10) Uani d . 1 . C
H15A .0917(2) 1.0453(2) .5185(4) .118 Uiso calc R 1 . H
H15B .2091(2) 1.0235(2) .6296(4) .118 Uiso calc R 1 . H
H15C .1330(2) .9380(2) .5497(4) .118 Uiso calc R 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C12 O2 C14 116.4(2) no
C11 O3 C15 117.1(2) no
C5 N1 C1 116.5(3) no
C6 N2 N3 120.0(2) no
C7 N3 N2 115.2(2) no
N1 C1 C2 124.2(3) no
C1 C2 C3 118.6(3) no
C4 C3 C2 118.0(2) no
C4 C3 C6 123.6(2) no
C2 C3 C6 118.3(2) no
C5 C4 C3 118.8(3) no
N1 C5 C4 123.8(3) no
O1 C6 N2 123.5(2) no
O1 C6 C3 120.7(2) no
N2 C6 C3 115.7(2) no
N3 C7 C8 122.1(2) no
C9 C8 C13 118.7(2) no
C9 C8 C7 119.7(2) no
C13 C8 C7 121.5(2) no
C8 C9 C10 121.1(2) no
C11 C10 C9 120.0(2) no
O3 C11 C10 125.3(2) no
O3 C11 C12 114.9(2) no
C10 C11 C12 119.8(2) no
O2 C12 C13 125.2(2) no
O2 C12 C11 115.0(2) no
C13 C12 C11 119.9(2) no
C12 C13 C8 120.5(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C6 . 1.232(3) no
O2 C12 . 1.363(3) no
O2 C14 . 1.423(3) no
O3 C11 . 1.358(3) no
O3 C15 . 1.429(3) no
N1 C5 . 1.330(4) no
N1 C1 . 1.327(4) no
N2 C6 . 1.340(3) no
N2 N3 . 1.390(2) no
N3 C7 . 1.273(3) no
C1 C2 . 1.374(4) no
C2 C3 . 1.383(3) no
C3 C4 . 1.378(4) no
C3 C6 . 1.491(3) no
C4 C5 . 1.378(4) no
C7 C8 . 1.452(3) no
C8 C9 . 1.378(3) no
C8 C13 . 1.403(3) no
C9 C10 . 1.390(3) no
C10 C11 . 1.367(4) no
C11 C12 . 1.406(3) no
C12 C13 . 1.372(3) no
O1 N2 4_575 2.879(3) no
