#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/14/2011437.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_2011437
loop_
_publ_author_name
'Pifferi, Claudia'
'Cini, Renzo'
_publ_section_title
;
mer-Trichlorotris(1,3-thiazole-N)ruthenium(III)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e439
_journal_page_last               e440
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         ' C9 H9 Cl3 N3 Ru S3'
_chemical_formula_sum            'C9 H9 Cl3 N3 Ru S3'
_chemical_formula_weight         462.79
_chemical_name_common            mer-trichlorotris(thiazole)ruthenium(III)
_space_group_IT_number           14
_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                90.00
_cell_angle_beta                 93.140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4460(10)
_cell_length_b                   11.4860(10)
_cell_length_c                   14.3420(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1553.7(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.978
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2011437
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ru .021766(19) .093457(15) .253768(11) .03161(6) Uani d . 1 . . Ru
Cl1 .07192(7) -.08113(5) .33377(4) .04742(15) Uani d . 1 . . Cl
Cl2 -.10548(7) -.00144(6) .13108(4) .05125(16) Uani d . 1 . . Cl
Cl3 -.01480(7) .27537(5) .18156(5) .04971(15) Uani d . 1 . . Cl
N1 -.1666(2) .11056(18) .32163(14) .0398(4) Uani d . 1 . . N
N2 .13125(19) .18154(17) .36286(12) .0349(4) Uani d . 1 . . N
N3 .2096(2) .07691(17) .18534(13) .0386(4) Uani d . 1 . . N
S1 -.3869(4) .0549(3) .4065(3) .0711(11) Uani d PD .607(4) A 1 S
S1B -.3779(6) .1998(4) .3946(4) .0648(10) Uani d PD .393(4) A 2 S
C41 -.3417(12) .1958(9) .3966(11) .101(6) Uani d PD .607(4) A 1 C
H41 -.3902 .2564 .4236 .122 Uiso calc PR .607(4) A 1 H
C41B -.3689(15) .0515(9) .3854(15) .047(3) Uani d PD .393(4) A 2 C
H41B -.4381 -.0001 .4037 .057 Uiso calc PR .393(4) A 2 H
C52 .2371(3) .2582(2) .35269(16) .0406(5) Uani d D 1 . . C
H52 .2723 .2777 .2954 .049 Uiso calc R 1 B 3 H
C53 .3326(3) .0373(3) .22302(18) .0492(6) Uani d D 1 . . C
H53 .3455 .0066 .2829 .059 Uiso calc R 1 C 5 H
C21 -.2439(3) .0200(2) .34699(19) .0497(6) Uani d D 1 . . C
H21 -.2207 -.0565 .3329 .060 Uiso calc R 1 D 1 H
C51 -.2263(3) .2117(3) .3449(2) .0575(7) Uani d D 1 . . C
H51 -.1928 .2843 .3277 .069 Uiso calc R 1 E 1 H
C23 .2225(3) .1104(3) .09660(19) .0551(7) Uani d D 1 . . C
H23 .1457 .1399 .0607 .066 Uiso calc R 1 F 5 H
C22 .1016(3) .1717(2) .45278(16) .0432(5) Uani d D 1 . . C
H22 .0312 .1221 .4723 .052 Uiso calc R 1 G 3 H
S2 .1984(2) .2533(3) .5269(2) .0477(5) Uani d PD .581(4) H 3 S
S2B .3066(6) .3187(6) .4484(3) .0461(7) Uani d PD .419(4) H 4 S
S3 .3781(3) .0973(5) .0546(3) .0606(7) Uani d PD .522(4) I 5 S
S3B .4694(5) .0345(7) .1556(3) .0643(9) Uani d PD .478(4) I 6 S
C43 .4374(12) .0482(19) .1609(8) .064(4) Uani d PD .522(4) I 5 C
H43 .5320 .0303 .1759 .077 Uiso calc PR .522(4) I 5 H
C43B .3614(11) .099(2) .0742(9) .075(6) Uani d PD .478(4) I 6 C
H43B .3936 .1260 .0178 .090 Uiso calc PR .478(4) I 6 H
C42 .2867(17) .3038(15) .4355(6) .056(4) Uani d PD .581(4) H 3 C
H42 .3610 .3569 .4414 .067 Uiso calc PR .581(4) H 3 H
C42B .1961(16) .2340(15) .5086(8) .066(6) Uani d PD .419(4) H 4 C
H42B .1994 .2304 .5734 .079 Uiso calc PR .419(4) H 4 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
Ru .03553(10) .02971(9) .02953(9) .00194(7) .00138(6) .00023(7)
Cl1 .0554(4) .0383(3) .0497(3) .0097(3) .0134(3) .0120(3)
Cl2 .0613(4) .0498(4) .0416(3) -.0069(3) -.0058(3) -.0091(3)
Cl3 .0596(4) .0365(3) .0516(3) .0034(3) -.0099(3) .0086(3)
N1 .0334(10) .0403(11) .0456(11) -.0009(8) .0016(8) -.0072(9)
N2 .0353(9) .0366(10) .0330(9) .0016(8) .0019(7) .0008(8)
N3 .0441(11) .0388(11) .0334(9) .0000(8) .0063(8) .0007(8)
S1 .0464(9) .0913(16) .078(2) -.0080(9) .0227(10) -.0145(11)
S1B .045(2) .0641(18) .087(2) -.0011(12) .0195(13) -.0262(14)
C41 .053(8) .088(7) .164(11) .014(5) .014(6) -.073(7)
C41B .055(8) .035(4) .054(8) -.020(4) .016(5) -.017(4)
C52 .0414(12) .0394(13) .0414(13) -.0014(10) .0062(10) .0002(10)
C53 .0447(14) .0594(17) .0441(13) .0056(12) .0061(11) -.0029(12)
C21 .0474(14) .0437(14) .0588(16) -.0007(12) .0108(12) -.0029(12)
C51 .0464(15) .0433(15) .083(2) -.0019(12) .0095(14) -.0173(14)
C23 .0652(18) .0608(18) .0399(13) .0017(14) .0097(12) .0081(12)
C22 .0432(13) .0512(15) .0354(12) -.0014(11) .0043(10) .0014(11)
S2 .0462(9) .0616(12) .0345(9) .0012(7) -.0046(6) -.0089(10)
S2B .0423(15) .0509(18) .0448(11) -.0064(11) -.0012(10) -.0083(11)
S3 .0565(10) .0812(15) .0464(14) -.0062(10) .0241(10) .0020(12)
S3B .0456(17) .086(2) .0633(14) .0046(13) .0209(10) .0037(13)
C43 .040(6) .080(7) .073(7) -.003(6) .006(4) -.016(5)
C43B .096(10) .090(8) .044(7) -.014(6) .047(5) -.001(5)
C42 .041(5) .045(5) .081(8) -.007(3) -.005(4) -.015(4)
C42B .098(11) .067(9) .031(6) .007(6) .004(5) -.016(5)
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
Ru N3 . 2.0826(19) yes
Ru N1 . 2.0837(19) yes
Ru N2 . 2.0890(18) yes
Ru Cl2 . 2.3446(6) yes
Ru Cl1 . 2.3458(6) yes
Ru Cl3 . 2.3491(6) yes
N1 C21 . 1.333(3) yes
N1 C51 . 1.341(3) yes
N2 C22 . 1.339(3) yes
N2 C52 . 1.346(3) yes
N3 C53 . 1.334(3) yes
N3 C23 . 1.341(3) yes
S1 C41 . 1.681(9) ?
S1 C21 . 1.686(4) ?
S1B C51 . 1.640(5) ?
S1B C41B . 1.711(9) ?
C41 C51 . 1.364(8) ?
C41 H41 . .9300 ?
C41B C21 . 1.379(9) ?
C41B H41B . .9300 ?
C52 C42 . 1.358(8) ?
C52 S2B . 1.644(5) ?
C52 H52 . .9300 ?
C53 C43 . 1.374(9) ?
C53 S3B . 1.656(5) ?
C53 H53 . .9300 ?
C21 H21 . .9300 ?
C51 H51 . .9300 ?
C23 C43B . 1.375(9) ?
C23 S3 . 1.626(4) ?
C23 H23 . .9300 ?
C22 C42B . 1.368(9) ?
C22 S2 . 1.655(4) ?
C22 H22 . .9300 ?
S2 C42 . 1.694(9) ?
S2B C42B . 1.697(9) ?
S3 C43 . 1.692(9) ?
S3B C43B . 1.681(9) ?
C43 H43 . .9300 ?
C43B H43B . .9300 ?
C42 H42 . .9300 ?
C42B H42B . .9300 ?