#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003766.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_2003766
_journal_name_full 'Acta Crystallographica Section C'
_journal_year        1995
_journal_volume 51
_journal_page_first     1709
_journal_page_last     1711
_publ_section_title
;
2,3,5,6-Tetrachloro-4-hydroxyphenyl N-(4-Chlorophenyl)benzenecarboximidate
;
_chemical_formula_sum     'C19 H10 Cl5 N1 O2'
_chemical_formula_weight     461.6
_symmetry_cell_setting     monoclinic
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,1/2+z'
    '-x,-y,-z'
    '1/2-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M     'P 21/n'
_cell_length_a     7.853(3)
_cell_length_b     11.025(1)
_cell_length_c     22.708(5)
_cell_angle_alpha     90
_cell_angle_beta     95.96(1)
_cell_angle_gamma     90
_cell_volume     1955.4(X)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.568
_exptl_crystal_density_meas     ?
_diffrn_radiation_type     'MoK\a'
_diffrn_radiation_wavelength     0.7107
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     10
_cell_measurement_theta_max     14
_exptl_absorpt_coefficient_mu     0.76
_cell_measurement_temperature     296
_exptl_crystal_description     Prism
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.20
_exptl_crystal_size_rad     ?
_exptl_crystal_colour     'Colourless'
_chemical_compound_source     'Recrystallized'
_diffrn_measurement_device     'Enraf-Nonius CAD-4'
_diffrn_measurement_method     '\w-2\q'
_exptl_absorpt_correction_type     'empirical, based on \y scan'
_exptl_absorpt_correction_T_min     0.820
_exptl_absorpt_correction_T_max     0.999
_diffrn_reflns_number     3917
_reflns_number_total     3633
_reflns_number_observed     2156
_reflns_observed_criterion     I>=3\s(I)
_diffrn_reflns_av_R_equivalents     0.019
_diffrn_reflns_theta_max     25
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     9
_diffrn_reflns_limit_k_min     0
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -26
_diffrn_reflns_limit_l_max     26
_diffrn_standards_number     3
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     60
_diffrn_standards_decay_%     1.0
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_obs     0.050
_refine_ls_wR_factor_obs     0.047
_refine_ls_goodness_of_fit_obs     1.35
_refine_ls_number_reflns     2156
_refine_ls_number_parameters     244
_refine_ls_hydrogen_treatment     'H atoms refined as fixed B~iso~'
_refine_ls_weighting_scheme     'unit'
_refine_ls_shift/esd_max     0.01
_refine_diff_density_max     0.50
_refine_diff_density_min     0.10
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef     ?
_atom_type_scat_source     'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    Cl(1) .4140(2) .0216(2) .79492(6) 6.89(4)
    Cl(2) .8169(2) .0074(2) 1.04446(6) 6.89(4)
    Cl(3) .8290(2) -.2155(2) .95620(7) 6.80(4)
    Cl(4) .4027(2) .2437(1) .88124(7) 7.23(4)
    Cl(5) -.1543(2) -.6194(2) .90663(8) 7.80(4)
    C(1) .5275(6) .0192(5) .8639(2) 4.5(1)
    C(2) .5228(6) .1172(5) .9018(2) 4.8(1)
    C(3) .6093(6) .1127(4) .9577(2) 4.7(1)
    C(4) .7062(6) .0102(5) .9746(2) 4.7(1)
    C(5) .7100(6) -.0888(5) .9360(2) 4.6(1)
    C(6) .6170(6) -.0830(4) .8813(2) 4.0(1)
    C(7) .2735(6) -.3565(4) .8858(2) 3.8(1)
    C(8) .1300(6) -.3581(5) .8456(2) 4.5(1)
    C(9) -.0010(6) -.4389(5) .8508(2) 5.0(1)
    C(10) .0150(6) -.5187(5) .8978(2) 4.8(1)
    C(11) .1525(7) -.5179(5) .9386(2) 5.2(1)
    C(12) .2839(7) -.4363(5) .9333(2) 5.0(1)
    O(1) .5964(5) .2096(3) .9930(2) 6.8(1)
    C(13) .5198(6) -.3550(4) .7940(2) 4.0(1)
    C(14) .5120(6) -.4783(4) .8032(2) 3.8(1)
    C(15) .5284(7) -.5591(5) .7576(2) 3.9(1)
    C(16) .5501(7) -.5153(5) .7016(2) 5.7(1)
    C(17) .5580(7) -.3937(6) .6921(2) 6.2(1)
    C(18) .5461(7) -.3121(5) .7380(2) 5.3(1)
    O(2) .6242(4) -.1785(3) .8417(1) 5.72(7)
    C(19) .5057(6) -.2698(4) .8427(2) 4.2(1)
    N(1) .4070(5) -.2684(4) .8837(2) 4.27(9)
    H1 .543 -.218 .736 4.0
    H2 .584 -.359 .653 4.0
    H3 .541 -.583 .667 4.0
    H4 .540 -.667 .764 4.0
    H5 .500 -.499 .845 4.0
    H6 .124 -.281 .820 4.0
    H7 -.127 -.419 .820 4.0
    H8 .165 -.583 .970 4.0
    H9 .377 -.443 .973 4.0
    H10 .582 .193 1.040 4.0