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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2101073.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_2101073
loop_
_publ_author_name
'Mizuguchi, J.'
'Grubenmann, A.'
'Rihs, G.'
_publ_section_title
;
 Structures of
 3,6-bis(3-chlorophenyl)pyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione and
 3,6-bis(4-chlorophenyl)pyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1056
_journal_page_last               1060
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H10 Cl2 N2 O2'
_chemical_formula_weight         357.196
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.070(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.6580(10)
_cell_length_b                   23.099(3)
_cell_length_c                   5.5850(10)
_cell_volume                     720.8(4)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    4.245
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      1.630
_exptl_crystal_F_000             364
_[local]_cod_data_source_file    sh0037.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl1 .0325(3) .2606(2) .7481(4) .0890(10)
O1 .9668(8) .5469(3) .2314(9) .0420(10)
N2 .7280(10) .4726(4) .33540(10) .0890(10)
C1 .7850(10) .5174(5) .1780(10) .0650(10)
C3 .5070(10) .4487(2) .2330(10) .0730(10)
C4 .4150(10) .4779(4) .0240(10) .0330(10)
C5 .3990(10) .4028(4) .3540(10) .0490(10)
C6 .504(2) .3833(4) .5790(10) .0490(10)
C7 .394(2) .3386(7) .6880(10) .0900(10)
C8 .1750(10) .3118(5) .5940(10) .0600(10)
C9 .0520(10) .3357(5) .3720(10) .0730(10)
C10 .1670(10) .3803(4) .2510(10) .0370(10)
H1 .85(2) .462(5) .49(2) .110(10)
H2 .66(2) .401(4) .66(2) .060(10)
H3 .49(2) .329(5) .87(2) .110(10)
H4 -.12(2) .325(5) .28(2) .090(10)
H5 .070(10) .397(4) .09(2) .050(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl1 C8 1.730(10)
O1 C1 1.230(10)
N2 C1 1.420(10)
N2 C3 1.400(10)
C1 C4 1.470(10)
C3 C4 1.380(10)
C3 C5 1.450(10)
C4 C4 1.450(10)
C5 C6 1.380(10)
C5 C10 1.440(10)
C6 C7 1.390(10)
C7 C8 1.410(10)
C8 C9 1.430(10)
C9 C10 1.440(10)
N2 H1 1.00(10)
C6 H2 .99(9)
C7 H3 1.10(10)
C9 H4 1.00(10)
C10 H5 1.04(8)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 N2 C3 108.2(6)
O1 C1 N2 121.1(6)
O1 C1 C4 131.1(9)
N2 C1 C4 107.6(8)
N2 C3 C4 110.0(6)
N2 C3 C5 121.2(6)
C4 C3 C5 128.7(6)
C1 C4 C3 145.8(8)
C1 C4 C4 105.0(7)
C3 C4 C4 109.1(6)
C3 C5 C6 120.8(7)
C3 C5 C10 120.3(6)
C6 C5 C10 118.7(7)
C5 C6 C7 118.9(8)
C6 C7 C8 126.0(8)
Cl1 C8 C7 124.4(7)
Cl1 C8 C9 119.6(6)
C7 C8 C9 115.4(9)
C8 C9 C10 119.2(7)
C5 C10 C9 121.4(7)
_cod_database_code 2101073