#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/43/2004331.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_2004331
loop_
_publ_author_name
'Novoa de Armas, H.'
'Pomés Hernández, R.'
'Duque Rodríguez, J.'
'Toscano, R. A.'
_publ_section_title
;
 4,4'-Dichloro-2,2'-iminodibenzoic Acid
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              166
_journal_page_last               168
_journal_paper_doi               10.1107/S0108270195008572
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C14 H9 Cl2 N O4'
_chemical_formula_weight         326.13
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.653(2)
_cell_length_b                   20.225(4)
_cell_length_c                   14.724(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      4
_cell_volume                     2576.8(9)
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       2θ/θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1241
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.77
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       0.0018(5)
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   1.68
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1241
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0012F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0747
_reflns_number_observed          1046
_reflns_number_total             1241
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1148.cif
_cod_data_source_block           ab1148a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0012F^2^]' 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^(F) +
0.0012F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004331
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,1/2-z
x,-y,1/2+z
1/2-x,1/2+y,z
-x,-y,-z
1/2-x,1/2-y,1/2+z
-x,y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl(1) .1559(2) .47890(10) .29930(10) .0760(10)
Cl(2) .1727(13) .7549(5) .4365(6) .096(5)
O(1) .8734(3) .5495(2) .4506(2) .0590(10)
O(2) .8472(3) .4415(2) .4742(2) .0620(10)
O(3) .8644(4) .7824(2) .2866(3) .091(2)
O(4) .8636(4) .6738(2) .2935(2) .083(2)
N(1) .6295(4) .6140(2) .3818(3) .060(2)
C(1) .6385(4) .4960(2) .4060(3) .0420(10)
C(2) .5573(6) .5533(2) .3796(3) .047(2)
C(3) .4075(5) .5455(3) .3460(3) .055(2)
C(4) .3426(5) .4839(3) .3396(3) .056(2)
C(5) .4216(5) .4275(2) .3631(3) .059(2)
C(6) .5692(5) .4347(2) .3958(3) .051(2)
C(7) .7946(5) .4988(2) .4447(3) .045(2)
C(8) .6454(5) .7329(2) .3505(3) .058(2)
C(9) .5613(5) .6765(2) .3815(3) .056(2)
C(10) .4130(6) .6870(2) .4175(3) .067(2)
C(11) .3493(6) .7488(3) .4242(4) .076(2)
C(12) .4350(7) .8037(3) .3955(4) .083(2)
C(13) .5796(6) .7946(3) .3590(3) .072(2)
C(14) .7995(6) .7284(3) .3091(3) .062(2)
H(2) .934(5) .443(2) .500(3) .06
H(3a) 1.000 .776(3) .250 .06
H(4) 1.000 .669(3) .250 .06
H(1) .734(5) .612(2) .380(2) .06
H(3) .3500(10) .5840(10) .3270(10) .06
H(5) .3750(10) .3850(10) .3570(10) .06
H(6) .6270(10) .3960(10) .4120(10) .06
H(10) .3540(10) .6500(10) .4380(10) .06
H(12) .3930(10) .8470(10) .4010(10) .06
H(13) .6370(10) .8320(10) .3390(10) .06
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
C(2) N(1) C(9) 128.0(4) yes
C(2) C(1) C(7) 122.3(4) yes
N(1) C(2) C(1) 120.0(4) yes
C(1) C(2) C(3) 117.9(4) yes
Cl(1) C(4) C(3) 117.6(4) yes
C(3) C(4) C(5) 122.3(4) yes
C(1) C(6) C(5) 122.4(4) yes
O(1) C(7) C(1) 124.6(4) yes
C(9) C(8) C(13) 118.9(4) yes
C(13) C(8) C(14) 118.0(4) yes
N(1) C(9) C(10) 121.5(4) yes
C(9) C(10) C(11) 122.2(4) yes
Cl(2) C(11) C(12) 119.7(6) yes
C(11) C(12) C(13) 119.5(5) yes
O(3) C(14) O(4) 120.8(4) yes
O(4) C(14) C(8) 122.1(4) yes
C(2) C(1) C(6) 119.4(4) yes
C(6) C(1) C(7) 118.3(4) yes
N(1) C(2) C(3) 122.0(4) yes
C(2) C(3) C(4) 120.5(4) yes
Cl(1) C(4) C(5) 120.2(4) yes
C(4) C(5) C(6) 117.6(4) yes
O(1) C(7) O(2) 121.1(4) yes
O(2) C(7) C(1) 114.4(4) yes
C(9) C(8) C(14) 123.1(4) yes
N(1) C(9) C(8) 120.5(4) yes
C(8) C(9) C(10) 117.8(4) yes
Cl(2) C(11) C(10) 118.7(6) yes
C(10) C(11) C(12) 119.3(5) yes
C(8) C(13) C(12) 122.3(5) yes
O(3) C(14) C(8) 117.1(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl(1) C(4) 1.724(4) yes
O(1) C(7) 1.234(5) yes
O(3) C(14) 1.272(6) yes
N(1) C(2) 1.379(6) yes
C(1) C(2) 1.410(6) yes
C(1) C(7) 1.467(6) yes
C(3) C(4) 1.369(7) yes
C(5) C(6) 1.373(6) yes
C(8) C(13) 1.377(7) yes
C(9) C(10) 1.404(7) yes
C(11) C(12) 1.402(8) yes
Cl(2) C(11) 1.540(10) yes
O(2) C(7) 1.317(5) yes
O(4) C(14) 1.257(6) yes
N(1) C(9) 1.395(6) yes
C(1) C(6) 1.385(6) yes
C(2) C(3) 1.396(6) yes
C(4) C(5) 1.376(7) yes
C(8) C(9) 1.427(6) yes
C(8) C(14) 1.469(7) yes
C(10) C(11) 1.368(7) yes
C(12) C(13) 1.374(8) yes
