#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200892.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_2200892
loop_
_publ_author_name
'Hoong-Kun Fun'
'Anwar Usman'
'Ibrahim Abdul Razak'
'Suchada Chantrapromma'
'Tarun K. Sarkar'
'Sankar Basak'
'Naranjan Panda'
_publ_section_title
;
Dimethyl 1,3-dichloro-8-phenyl-5-phenylsulfanylisoquinoline-6,7-dicarboxylate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o215
_journal_page_last               o217
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C25 H17 Cl2 N O4 S'
_chemical_formula_moiety         'C25 H17 Cl2 N O4 S'
_chemical_formula_sum            'C25 H17 Cl2 N O4 S'
_chemical_formula_weight         498.36
_chemical_melting_point          '451-452 K'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.84870(10)
_cell_length_b                   12.69440(10)
_cell_length_c                   32.6567(3)
_cell_measurement_temperature    183(2)
_cell_volume                     4497.40(10)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.472
_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 
;
_cod_database_code               2200892
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
S1 .25989(5) .66546(5) .105916(18) .02257(16) Uani d . 1 . . S
Cl1 -.07308(8) .23165(6) .04895(2) .0452(2) Uani d . 1 . . Cl
Cl2 .20583(6) .45899(6) -.039946(18) .03696(19) Uani d . 1 . . Cl
O1 .07394(15) .64709(14) .20668(5) .0324(4) Uani d . 1 . . O
O2 .26755(15) .58816(14) .19865(5) .0269(4) Uani d . 1 . . O
O3 -.12207(15) .43194(15) .20996(5) .0313(4) Uani d . 1 . . O
O4 .07793(15) .40436(13) .22478(5) .0260(4) Uani d . 1 . . O
N1 .07058(19) .35817(17) .01297(6) .0258(5) Uani d . 1 . . N
C1 .04441(19) .40293(17) .08513(7) .0173(5) Uani d . 1 . . C
C2 .0226(2) .34076(18) .04884(7) .0230(5) Uani d . 1 . . C
C3 .1462(2) .4410(2) .00896(7) .0246(5) Uani d . 1 . . C
C4 .1771(2) .50744(19) .03971(7) .0228(5) Uani d . 1 . . C
H4 .2303 .5636 .0351 .027 Uiso calc R 1 . . H
C5 .12649(19) .48959(17) .07909(7) .0172(5) Uani d . 1 . . C
C6 .15881(19) .55593(17) .11310(7) .0169(4) Uani d . 1 . . C
C7 .11659(19) .53105(17) .15154(6) .0163(4) Uani d . 1 . . C
C8 .03230(19) .44653(17) .15714(6) .0164(4) Uani d . 1 . . C
C9 -.00699(19) .38438(17) .12492(6) .0162(4) Uani d . 1 . . C
C10 -.10114(19) .30140(17) .13418(6) .0170(4) Uani d . 1 . . C
C11 -.2251(2) .3207(2) .12660(8) .0305(6) Uani d . 1 . . C
H11 -.2493 .3844 .1151 .037 Uiso calc R 1 . . H
C12 -.3123(2) .2457(2) .13612(9) .0353(7) Uani d . 1 . . C
H12 -.3952 .2595 .1314 .042 Uiso calc R 1 . . H
C13 -.2775(2) .1510(2) .15255(8) .0316(6) Uani d . 1 . . C
H13 -.3363 .0994 .1578 .038 Uiso calc R 1 . . H
C14 -.1560(2) .1323(2) .16122(8) .0310(6) Uani d . 1 . . C
H14 -.1328 .0689 .1732 .037 Uiso calc R 1 . . H
C15 -.0677(2) .20730(18) .15218(7) .0224(5) Uani d . 1 . . C
H15 .0147 .1943 .1583 .027 Uiso calc R 1 . . H
C16 .1544(2) .77203(17) .09981(7) .0193(5) Uani d . 1 . . C
C17 .0859(2) .7843(2) .06419(8) .0302(6) Uani d . 1 . . C
H17 .0888 .7333 .0438 .036 Uiso calc R 1 . . H
C18 .0131(3) .8735(2) .05930(8) .0372(7) Uani d . 1 . . C
H18 -.0326 .8823 .0354 .045 Uiso calc R 1 . . H
C19 .0081(2) .9494(2) .08964(9) .0339(6) Uani d . 1 . . C
H19 -.0402 1.0092 .0861 .041 Uiso calc R 1 . . H
C20 .0742(2) .9362(2) .12486(8) .0282(6) Uani d . 1 . . C
H20 .0701 .9872 .1453 .034 Uiso calc R 1 . . H
C21 .1473(2) .84774(19) .13057(7) .0241(5) Uani d . 1 . . C
H21 .1912 .8391 .1548 .029 Uiso calc R 1 . . H
C22 -.0166(2) .42686(17) .19974(7) .0208(5) Uani d . 1 . . C
C23 .0460(3) .3898(2) .26773(7) .0391(7) Uani d . 1 . . C
H23A .1200 .3827 .2836 .059 Uiso calc R 1 . . H
H23B -.0032 .3274 .2707 .059 Uiso calc R 1 . . H
H23C .0002 .4497 .2772 .059 Uiso calc R 1 . . H
C24 .1489(2) .59632(17) .18847(7) .0204(5) Uani d . 1 . . C
C25 .3041(3) .6502(2) .23393(8) .0388(7) Uani d . 1 . . C
H25A .3909 .6417 .2386 .058 Uiso calc R 1 . . H
H25B .2594 .6268 .2576 .058 Uiso calc R 1 . . H
H25C .2862 .7231 .2289 .058 Uiso calc R 1 . . H
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
S1 .0181(3) .0151(3) .0346(3) -.0031(2) -.0003(2) .0037(3)
Cl1 .0735(5) .0363(4) .0260(3) -.0305(4) .0003(3) -.0059(3)
Cl2 .0466(4) .0403(4) .0240(3) .0075(3) .0116(3) .0048(3)
O1 .0322(10) .0284(10) .0367(10) .0036(8) .0032(8) -.0138(9)
O2 .0240(9) .0295(10) .0273(9) -.0012(7) -.0055(7) -.0060(8)
O3 .0265(9) .0354(11) .0320(9) -.0034(8) .0108(7) -.0060(8)
O4 .0336(9) .0245(9) .0199(8) .0008(7) -.0016(7) .0043(7)
N1 .0324(11) .0252(11) .0197(10) .0020(9) -.0034(8) -.0009(9)
C1 .0185(10) .0134(11) .0201(11) .0010(9) -.0020(8) .0032(9)
C2 .0265(12) .0154(11) .0272(12) -.0033(10) -.0052(9) .0022(10)
C3 .0290(13) .0249(13) .0199(11) .0069(10) .0037(9) .0050(10)
C4 .0217(11) .0203(12) .0264(12) .0026(9) .0050(9) .0051(10)
C5 .0163(10) .0125(10) .0230(11) .0019(8) -.0009(8) .0019(9)
C6 .0138(10) .0113(10) .0256(11) .0009(8) -.0008(8) .0010(9)
C7 .0151(10) .0118(10) .0219(11) .0020(8) -.0007(8) -.0007(9)
C8 .0161(10) .0131(11) .0201(10) .0007(8) .0001(8) .0017(9)
C9 .0151(10) .0117(10) .0217(11) .0004(8) -.0014(8) .0025(9)
C10 .0189(10) .0137(11) .0184(10) -.0026(9) .0010(8) -.0002(9)
C11 .0237(12) .0213(13) .0465(16) -.0020(10) -.0057(11) .0074(12)
C12 .0202(12) .0351(16) .0506(17) -.0057(11) -.0045(11) .0075(14)
C13 .0297(13) .0275(14) .0375(15) -.0159(11) .0049(11) .0043(12)
C14 .0373(14) .0176(12) .0381(14) .0005(11) .0069(11) .0111(11)
C15 .0186(11) .0191(12) .0293(12) .0022(9) .0019(9) .0049(10)
C16 .0207(11) .0114(11) .0258(12) -.0044(9) .0004(9) .0023(9)
C17 .0429(15) .0227(13) .0250(12) .0069(11) -.0050(11) -.0032(11)
C18 .0448(16) .0362(16) .0306(14) .0121(13) -.0101(12) .0031(13)
C19 .0307(14) .0185(13) .0524(17) .0056(11) .0007(12) .0062(13)
C20 .0312(13) .0160(12) .0373(14) -.0038(10) .0051(11) -.0067(11)
C21 .0256(12) .0200(12) .0266(12) -.0051(10) -.0014(9) -.0011(10)
C22 .0269(12) .0103(11) .0253(12) -.0021(9) .0016(9) -.0025(9)
C23 .065(2) .0324(16) .0203(13) -.0022(14) .0025(12) .0061(12)
C24 .0256(12) .0126(11) .0231(11) -.0024(9) .0005(9) .0013(9)
C25 .0462(16) .0390(17) .0312(14) -.0123(14) -.0136(12) -.0059(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C16 . 1.783(2) ?
S1 C6 . 1.786(2) ?
Cl1 C2 . 1.731(2) ?
Cl2 C3 . 1.738(2) ?
O1 C24 . 1.196(3) ?
O2 C24 . 1.334(3) ?
O2 C25 . 1.451(3) ?
O3 C22 . 1.194(3) ?
O4 C22 . 1.342(3) ?
O4 C23 . 1.456(3) ?
N1 C2 . 1.301(3) ?
N1 C3 . 1.340(3) ?
C1 C5 . 1.429(3) ?
C1 C9 . 1.433(3) ?
C1 C2 . 1.443(3) ?
C3 C4 . 1.353(3) ?
C4 C5 . 1.416(3) ?
C4 H4 . .9300 ?
C5 C6 . 1.437(3) ?
C6 C7 . 1.373(3) ?
C7 C8 . 1.422(3) ?
C7 C24 . 1.505(3) ?
C8 C9 . 1.383(3) ?
C8 C22 . 1.510(3) ?
C9 C10 . 1.498(3) ?
C10 C15 . 1.380(3) ?
C10 C11 . 1.389(3) ?
C11 C12 . 1.377(3) ?
C11 H11 . .9300 ?
C12 C13 . 1.370(4) ?
C12 H12 . .9300 ?
C13 C14 . 1.368(4) ?
C13 H13 . .9300 ?
C14 C15 . 1.383(3) ?
C14 H14 . .9300 ?
C15 H15 . .9300 ?
C16 C17 . 1.389(3) ?
C16 C21 . 1.392(3) ?
C17 C18 . 1.390(4) ?
C17 H17 . .9300 ?
C18 C19 . 1.383(4) ?
C18 H18 . .9300 ?
C19 C20 . 1.365(4) ?
C19 H19 . .9300 ?
C20 C21 . 1.387(3) ?
C20 H20 . .9300 ?
C21 H21 . .9300 ?
C23 H23A . .9600 ?
C23 H23B . .9600 ?
C23 H23C . .9600 ?
C25 H25A . .9600 ?
C25 H25B . .9600 ?
C25 H25C . .9600 ?