#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2003032.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003032
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              872
_journal_page_last               876
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C19 H21 Cl2 N3 O3, 0.34(C4 H8 O2)'
_chemical_formula_sum            'C20.36 H23.72 Cl2 N3 O3.68'
_chemical_formula_weight         440.1
_chemical_name_systematic
;
(Z)-3-[3-(3,5-dichloro-2,4,6-trimethylphenyl)isoxazol-4-yl]but-2-enal
(ethoxycarbonyl)hydrazone - ethyl acetate solvate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.230(5)
_cell_length_b                   35.820(10)
_cell_length_c                   8.042(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      14.3
_cell_volume                     2309(2)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         ' X-ray '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4029
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  240
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.31
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, Phillips & Mathews (1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      1.29
_exptl_crystal_density_method    'Floating crystals method'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             921.3
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.29
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.96
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4029
_refine_ls_number_restraints     2
_refine_ls_R_factor_gt           0.072
_refine_ls_shift/esd_max         -0.04
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'w = 1/[\s^2^(Fo^2^)+(0.1196P)^2^], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_ref         0.228
_reflns_number_gt                1762
_reflns_number_total             4029
_reflns_threshold_expression     ' Fo > 4 \s(Fo)'
_[local]_cod_cif_authors_sg_H-M  ' P 21/c '
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'psi scan' changed to 'psi-scan'
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 
;
_cod_database_code               2003032
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
-x,1/2+y,1/2-z
x,1/2-y,1/2+z
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 0.134(4) 0.068(2) 0.046(2) 0.023(2) -0.003(2) 0.0089(19)
N2 0.107(4) 0.075(3) 0.048(3) 0.010(3) 0.015(3) -0.004(2)
C3 0.056(3) 0.065(3) 0.046(3) -0.005(3) 0.007(2) -0.005(2)
C4 0.061(3) 0.061(3) 0.042(3) -0.003(3) 0.007(2) -0.003(2)
C5 0.096(4) 0.056(3) 0.043(3) 0.015(3) 0.001(3) -0.004(3)
C6 0.067(4) 0.045(3) 0.045(3) 0.003(3) 0.018(3) -0.003(2)
C7 0.073(4) 0.057(3) 0.051(3) 0.011(3) 0.023(3) -0.006(3)
C8 0.093(5) 0.060(3) 0.054(3) -0.005(3) 0.034(3) -0.012(3)
C9 0.096(5) 0.055(3) 0.054(3) 0.021(3) 0.028(3) 0.003(3)
C10 0.062(3) 0.074(4) 0.049(3) 0.005(3) 0.017(3) 0.004(3)
C11 0.059(3) 0.072(4) 0.048(3) 0.002(3) 0.018(3) 0.007(3)
C12 0.081(4) 0.088(4) 0.073(4) -0.019(3) 0.021(3) -0.010(3)
CL13 0.1439(16) 0.0662(9) 0.0928(12) -0.0309(10) 0.0463(11) -0.0060(8)
C14 0.143(6) 0.067(4) 0.073(4) 0.038(4) 0.040(4) 0.019(3)
CL15 0.0775(11) 0.1216(15) 0.0887(11) 0.0250(10) 0.0122(9) 0.0258(10)
C16 0.082(4) 0.088(4) 0.086(4) -0.006(4) 0.010(4) 0.021(3)
C17 0.068(4) 0.072(4) 0.044(3) 0.010(3) 0.018(3) 0.006(3)
C18 0.106(5) 0.073(4) 0.063(3) -0.010(3) 0.030(3) -0.003(3)
C19 0.067(3) 0.050(3) 0.047(3) 0.002(3) 0.019(2) -0.006(2)
C20 0.065(4) 0.073(4) 0.040(3) -0.000(3) 0.013(2) -0.008(3)
N21 0.072(3) 0.061(3) 0.042(2) 0.000(2) 0.017(2) 0.002(2)
N22 0.097(3) 0.068(3) 0.036(2) -0.016(3) 0.024(2) -0.007(2)
C23 0.075(4) 0.076(4) 0.045(3) -0.000(3) 0.014(3) -0.009(3)
O24 0.137(4) 0.092(3) 0.062(3) -0.041(3) 0.041(2) -0.030(2)
O25 0.105(3) 0.078(3) 0.063(2) -0.021(2) 0.026(2) -0.002(2)
C27 0.302(16) 0.139(8) 0.151(9) -0.090(10) 0.016(10) -0.003(7)
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_calc_attached_atom
_atom_site_type_symbol
O1 0.2756(6) 0.14710(10) -0.1837(4) 0.087(2) aniso . . O
N2 0.3465(6) 0.11180(10) -0.1460(5) 0.077(2) aniso . . N
C3 0.3725(6) 0.10770(10) 0.0191(6) 0.057(2) aniso . . C
C4 0.3226(6) 0.14000(10) 0.0982(6) 0.056(2) aniso . . C
C5 0.2631(7) 0.16310(10) -0.0342(6) 0.067(2) aniso . . C
C6 0.4443(6) 0.07320(10) 0.1031(6) 0.052(2) aniso . . C
C7 0.3418(7) 0.04160(10) 0.1035(6) 0.059(2) aniso . . C
C8 0.4146(8) 0.01020(10) 0.1905(7) 0.066(2) aniso . . C
C9 0.5804(8) 0.00830(10) 0.2754(7) 0.067(3) aniso . . C
C10 0.6754(7) 0.0398(2) 0.2693(6) 0.061(2) aniso . . C
C11 0.6148(7) 0.0724(2) 0.1859(6) 0.059(2) aniso . . C
C12 0.1594(8) 0.0423(2) 0.0182(7) 0.080(3) aniso . . C
CL13 0.2879(3) -0.02854(4) 0.1949(2) 0.0979(8) aniso . . CL
C14 0.6516(9) -0.0272(2) 0.3725(8) 0.092(3) aniso . . C
CL15 0.8862(2) 0.03848(5) 0.3723(2) 0.0970(7) aniso . . CL
C16 0.7254(8) 0.1040(2) 0.1779(8) 0.086(3) aniso . . C
C17 0.3321(6) 0.1473(2) 0.2824(6) 0.061(2) aniso . . C
C18 0.2632(8) 0.1177(2) 0.3778(7) 0.079(2) aniso . . C
C19 0.4000(6) 0.17880(10) 0.3574(6) 0.053(2) aniso . . C
C20 0.4746(6) 0.2080(2) 0.2752(6) 0.059(2) aniso . . C
N21 0.5274(5) 0.23790(10) 0.3528(5) 0.0580(10) aniso . . N
N22 0.5946(6) 0.26320(10) 0.2579(5) 0.066(2) aniso . . N
C23 0.6573(7) 0.2953(2) 0.3279(7) 0.065(2) aniso . . C
O24 0.6620(6) 0.30510(10) 0.4718(5) 0.094(2) aniso . . O
O25 0.7142(5) 0.31560(10) 0.2142(5) 0.081(2) aniso . . O
C26 0.813(3) 0.3491(3) 0.2810(10) 0.085(5) iso . . C
C26' 0.737(4) 0.3556(6) 0.259(2) 0.075(6) iso . . C
C27 0.816(2) 0.3713(3) 0.1460(10) 0.203(7) aniso . . C
H5 0.21940 0.18880 -0.02218 0.0674 iso d . H
H121 0.12100 0.06680 -0.04660 0.0801 iso d . H
H122 0.09332 0.03904 0.10729 0.0801 iso d . H
H123 0.13616 0.02131 -0.06491 0.0801 iso d . H
H141 0.57950 -0.03470 0.44720 0.0919 iso d . H
H142 0.76756 -0.02088 0.44699 0.0919 iso d . H
H143 0.66489 -0.04706 0.29216 0.0919 iso d . H
H161 0.78440 0.11100 0.29530 0.0864 iso d . H
H162 0.65480 0.12530 0.12322 0.0864 iso calc C16 H
H163 0.80130 0.10000 0.11120 0.0864 iso d . H
H181 0.26150 0.13020 0.48580 0.0791 iso calc C18 H
H182 0.32120 0.09380 0.38850 0.0791 iso d . H
H183 0.14627 0.11321 0.31471 0.0791 iso d . H
H19 0.40000 0.18220 0.48130 0.0534 iso calc C19 H
H20 0.48430 0.20450 0.15430 0.0591 iso calc C20 H
H22 0.59690 0.25760 0.13740 0.0671 iso calc N22 H
H261 0.93139 0.34134 0.34745 0.0846 iso calc C26 H
H262 0.76205 0.36214 0.37265 0.0846 iso calc C26 H
H61' 0.81057 0.35895 0.37849 0.0751 iso calc C26' H
H62' 0.62765 0.36844 0.25724 0.0751 iso calc C26' H
H271 0.88207 0.39406 0.18974 0.2031 iso calc C27 H
H272 0.69838 0.37937 0.08165 0.2031 iso calc C27 H
H273 0.86772 0.35857 0.05645 0.2031 iso calc C27 H
H71' 0.83045 0.39888 0.17098 0.2031 iso calc C27 H
H72' 0.74161 0.36914 0.02252 0.2031 iso calc C27 H
H73' 0.92453 0.35965 0.14377 0.2031 iso calc C27 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'
CL CL 0.1484 0.1585 '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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 19 -1
2 9 -4