#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/71/2007145.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_2007145
loop_
_publ_author_name
'Fitzgerald, Lawrence J.'
'Gerkin, Roger E.'
_publ_section_title
;
Phenolphthalein and 3',3''-Dinitrophenolphthalein
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              535
_journal_page_last               539
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C20 H12 N2 O8'
_chemical_formula_sum            'C20 H12 N2 O8'
_chemical_formula_weight         408.32
_chemical_name_common            3',3''-dinitrophenolphthalein
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.634(2)
_cell_length_b                   8.122(4)
_cell_length_c                   15.741(3)
_cell_measurement_temperature    296
_cell_volume                     3533.1(16)
_diffrn_ambient_temperature      296
_exptl_crystal_density_diffrn    1.535
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
30 times.

'_geom_bond_publ_flag' tag value 'nos' was replaced with
'no' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2007145
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
1/2-x,1/2-y,1/2+z
'1/2+x,1/2-y,  -z'
'  -x,  +y,1/2-z'
'  -x,  -y,  -z'
1/2+x,1/2+y,1/2-z
'1/2-x,1/2+y,  +z'
'  +x,  -y,1/2+z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
O1 .13116(6) .1237(2) .37740(10) .0394(5) Uani ? ?
O2 .11216(8) .0935(3) .24020(10) .0598(7) Uani ? ?
O3A* .21115(10) .1406(5) .7280(2) .1250(10) Uani ? ?
O3B* .28492(9) .2065(5) .7170(2) .1170(10) Uani ? ?
O3A# .06260(8) -.2600(3) .5667(2) .0654(8) Uani ? ?
O3B# .00412(9) -.1968(3) .6501(2) .0753(8) Uani ? ?
O4* .32170(7) .3065(3) .5755(2) .0698(8) Uani ? ?
O4# -.02499(8) .1028(4) .6639(2) .0692(8) Uani ? ?
N3* .24434(10) .1917(4) .6866(2) .0760(10) Uani ? ?
N3# .03691(9) -.1587(3) .6002(2) .0500(8) Uani ? ?
C1 .13136(9) .2561(3) .4422(2) .0363(8) Uani ? ?
C1* .18147(9) .2607(3) .4823(2) .0371(8) Uani ? ?
C1# .09026(9) .2156(3) .5037(2) .0332(7) Uani ? ?
C2 .12234(9) .4086(3) .3887(2) .0351(8) Uani ? ?
C2* .19018(10) .2249(4) .5661(2) .0432(9) Uani ? ?
C2# .08224(10) .0548(4) .5269(2) .0394(9) Uani ? ?
C3 .11314(9) .3628(3) .3064(2) .0381(8) Uani ? ?
C3* .23705(10) .2375(4) .5986(2) .0465(9) Uani ? ?
C3# .04403(9) .0151(3) .5802(2) .0377(8) Uani ? ?
C4 .11752(10) .1844(4) .2994(2) .0428(9) Uani ? ?
C4* .27581(10) .2882(4) .5487(2) .0485(9) Uani ? ?
C4# .01321(10) .1340(4) .6133(2) .0450(9) Uani ? ?
C5 .12533(10) .5734(4) .4109(2) .0429(9) Uani ? ?
C5* .26640(10) .3228(4) .4641(2) .0536(10) Uani ? ?
C5# .02170(10) .2972(4) .5906(2) .0517(10) Uani ? ?
C6 .11780(10) .6875(4) .3477(2) .0500(10) Uani ? ?
C6* .22060(10) .3087(4) .4319(2) .0500(10) Uani ? ?
C6# .05940(10) .3358(4) .5364(2) .0461(9) Uani ? ?
C7 .10690(10) .6408(4) .2654(2) .0560(10) Uani ? ?
C8 .10450(10) .4771(4) .2433(2) .0530(10) Uani ? ?
H2* .1670(9) .187(3) .603(2) .046(8) Uiso ? ?
H2# .1025(9) -.030(3) .507(2) .051(9) Uiso ? ?
H4* .321(2) .267(6) .633(3) .15(2) Uiso ? ?
H4# -.025(2) -.025(6) .677(3) .15(2) Uiso ? ?
H5 .1331(10) .601(3) .470(2) .061(9) Uiso ? ?
H5* .2950(10) .355(4) .431(2) .080(10) Uiso ? ?
H5# -.0010(10) .394(3) .622(2) .064(9) Uiso ? ?
H6 .1180(10) .800(4) .363(2) .070(10) Uiso ? ?
H6* .2163(8) .338(3) .375(2) .035(7) Uiso ? ?
H6# .0635(10) .446(4) .520(2) .060(10) Uiso ? ?
H7 .1020(10) .717(3) .223(2) .055(9) Uiso ? ?
H8 .0980(9) .443(3) .186(2) .051(8) Uiso ? ?
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 .0480(10) .0370(10) .0334(10) .0031(9) -.0004(9) -.0039(9)
O2 .086(2) .0540(10) .0390(10) .0020(10) -.0110(10) -.0110(10)
OA* .067(2) .251(4) .056(2) -.035(2) -.0100(10) .057(2)
O3B* .060(2) .237(4) .055(2) -.025(2) -.0240(10) .031(2)
O3A# .077(2) .0480(10) .071(2) .0010(10) .0100(10) .0020(10)
O3B# .067(2) .078(2) .081(2) -.0110(10) .0210(10) .0210(10)
O4* .0320(10) .116(2) .0610(10) -.0050(10) -.0070(10) .008(2)
O4# .0490(10) .090(2) .069(2) -.0020(10) .0230(10) -.0020(10)
N3* .049(2) .136(3) .0420(10) -.006(2) -.0090(10) .013(2)
N3# .044(2) .061(2) .045(2) -.0070(10) -.0030(10) .0070(10)
C1 .038(2) .041(2) .0300(10) .0020(10) .0020(10) -.0060(10)
C1* .0350(10) .041(2) .0350(10) .0030(10) .0010(10) -.0010(10)
C1# .0310(10) .039(2) .0300(10) .0020(10) -.0050(10) .0000(10)
C2 .0300(10) .038(2) .037(2) .0010(10) -.0020(10) .0000(10)
C2* .034(2) .060(2) .035(2) -.003(2) .0040(10) .005(2)
C2# .034(2) .048(2) .036(2) .0080(10) -.0020(10) .000(2)
C3 .038(2) .041(2) .035(2) .0010(10) -.0030(10) .0000(10)
C3* .039(2) .068(2) .033(2) .002(2) -.0050(10) -.001(2)
C3# .0340(10) .044(2) .036(2) -.0030(10) -.0070(10) .0060(10)
C4 .041(2) .051(2) .036(2) .0010(10) -.0020(10) -.001(2)
C4* .035(2) .064(2) .047(2) .002(2) -.0040(10) -.004(2)
C4# .033(2) .063(2) .040(2) -.004(2) .0020(10) -.006(2)
C5 .043(2) .042(2) .043(2) .0020(10) -.0020(10) -.003(2)
C5* .035(2) .079(3) .047(2) -.002(2) .0030(10) .009(2)
C5# .048(2) .057(2) .050(2) .004(2) .009(2) -.011(2)
C6 .054(2) .036(2) .062(2) .005(2) -.001(2) .000(2)
C6* .045(2) .073(2) .032(2) .003(2) -.0010(10) .004(2)
C6# .048(2) .041(2) .049(2) .001(2) .0010(10) -.006(2)
C7 .068(2) .049(2) .052(2) .007(2) -.007(2) .013(2)
C8 .065(2) .057(2) .036(2) .006(2) -.008(2) .002(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 ? ? 1.482(3) yes
O1 C4 ? ? 1.375(3) yes
O2 C4 ? ? 1.198(3) yes
O3A* N3* ? ? 1.200(3) yes
O3B* N3* ? ? 1.226(3) yes
O3A# N3# ? ? 1.207(3) yes
O3B# N3# ? ? 1.239(3) yes
O4* C4* ? ? 1.345(3) yes
O4* H4* ? ? .96(4) no
O4# C4# ? ? 1.347(3) yes
O4# H4# ? ? 1.06(5) no
N3* C3* ? ? 1.448(3) yes
N3# C3# ? ? 1.460(4) yes
C1 C1* ? ? 1.523(3) yes
C1 C1# ? ? 1.529(3) yes
C1 C2 ? ? 1.518(3) yes
C1* C2* ? ? 1.372(3) no
C1* C6* ? ? 1.398(4) no
C1# C2# ? ? 1.374(4) no
C1# C6# ? ? 1.395(4) no
C2 C3 ? ? 1.372(3) yes
C2 C5 ? ? 1.386(4) no
C2* C3* ? ? 1.396(4) no
C2* H2* ? ? .92(2) no
C2# C3# ? ? 1.386(4) no
C2# H2# ? ? .94(3) no
C3 C4 ? ? 1.458(4) yes
C3 C8 ? ? 1.381(4) no
C3* C4* ? ? 1.390(4) no
C3# C4# ? ? 1.389(4) no
C4* C5* ? ? 1.385(4) no
C4# C5# ? ? 1.392(4) no
C5 C6 ? ? 1.376(4) no
C5 H5 ? ? .98(3) no
C5* C6* ? ? 1.368(4) no
C5* H5* ? ? .98(3) no
C5# C6# ? ? 1.383(4) no
C5# H5# ? ? 1.12(3) no
C6 C7 ? ? 1.383(4) no
C6 H6 ? ? .95(3) no
C6* H6* ? ? .94(2) no
C6# H6# ? ? .94(3) no
C7 C8 ? ? 1.376(4) no
C7 H7 ? ? .92(3) no
C8 H8 ? ? .95(3) no