#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/24/2202466.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_2202466
loop_
_publ_author_name
'Ming-Sheng Wang'
'Li-Zhen Cai'
'Guo-Cong Guo'
'Jin-Shun Huang'
_publ_section_title
;
fac-Tris(dimethylformamide)tris(isothiocyanato)iron(III)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m436
_journal_page_last               m437
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Fe (N C S)3 (C4 H7 N1)3]'
_chemical_formula_moiety         'C12 H21 Fe N6 O3 S3'
_chemical_formula_sum            'C12 H21 Fe N6 O3 S3'
_chemical_formula_weight         449.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.591(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7570(4)
_cell_length_b                   16.8849(8)
_cell_length_c                   15.3070(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2243.47(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.330
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (33 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202466
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
Fe1 0.05440(4) 0.24572(2) 0.17738(2) 0.05477(11) Uani d . 1 . . Fe
S31 0.31647(11) 0.12447(6) -0.03905(6) 0.1106(4) Uani d . 1 . . S
S41 0.53051(10) 0.38121(6) 0.21952(7) 0.1064(4) Uani d . 1 . . S
S51 -0.19306(15) 0.39240(7) -0.06202(7) 0.1384(5) Uani d . 1 . . S
C11 -0.0513(3) 0.36637(17) 0.29694(18) 0.0690(10) Uani d . 1 . . C
H11A -0.0055 0.4025 0.2626 0.083 Uiso calc R 1 . . H
C12 -0.1280(4) 0.47919(19) 0.3792(2) 0.1217(15) Uani d . 1 . . C
H12A -0.0733 0.5077 0.3389 0.183 Uiso calc R 1 . . H
H12B -0.0820 0.4896 0.4386 0.183 Uiso calc R 1 . . H
H12C -0.2337 0.4960 0.3720 0.183 Uiso calc R 1 . . H
C13 -0.1926(4) 0.3424(2) 0.41791(19) 0.1082(13) Uani d . 1 . . C
H13A -0.1715 0.2884 0.4041 0.162 Uiso calc R 1 . . H
H13B -0.3019 0.3512 0.4093 0.162 Uiso calc R 1 . . H
H13C -0.1526 0.3531 0.4782 0.162 Uiso calc R 1 . . H
C21 -0.2499(3) 0.17665(17) 0.19350(18) 0.0722(10) Uani d . 1 . . C
H21A -0.2696 0.2248 0.2193 0.087 Uiso calc R 1 . . H
C22 -0.3286(4) 0.0470(2) 0.1595(3) 0.1764(19) Uani d U 1 . . C
H22A -0.2603 0.0514 0.1155 0.265 Uiso calc R 1 . . H
H22B -0.4260 0.0264 0.1330 0.265 Uiso calc R 1 . . H
H22C -0.2846 0.0120 0.2054 0.265 Uiso calc R 1 . . H
C23 -0.4908(3) 0.13222(19) 0.2354(2) 0.0947(12) Uani d . 1 . . C
H23A -0.4928 0.1842 0.2605 0.142 Uiso calc R 1 . . H
H23B -0.4938 0.0933 0.2808 0.142 Uiso calc R 1 . . H
H23C -0.5786 0.1256 0.1913 0.142 Uiso calc R 1 . . H
C31 0.2199(3) 0.16016(16) 0.03298(16) 0.0608(9) Uani d . 1 . . C
C41 0.3612(3) 0.34309(16) 0.21265(16) 0.0600(9) Uani d . 1 . . C
C51 -0.1138(3) 0.35166(17) 0.02675(19) 0.0764(11) Uani d . 1 . . C
C61 0.2035(3) 0.17300(17) 0.34395(18) 0.0692(10) Uani d . 1 . . C
H61A 0.2212 0.2248 0.3634 0.083 Uiso calc R 1 . . H
C62 0.2163(5) 0.0345(2) 0.3728(2) 0.149(2) Uani d . 1 . . C
H62A 0.1857 0.0322 0.3102 0.224 Uiso calc R 1 . . H
H62B 0.1353 0.0136 0.4026 0.224 Uiso calc R 1 . . H
H62C 0.3081 0.0036 0.3879 0.224 Uiso calc R 1 . . H
C63 0.3217(5) 0.1297(2) 0.4877(2) 0.1311(17) Uani d . 1 . . C
H63A 0.3493 0.1845 0.4947 0.197 Uiso calc R 1 . . H
H63B 0.4129 0.0976 0.4979 0.197 Uiso calc R 1 . . H
H63C 0.2530 0.1157 0.5291 0.197 Uiso calc R 1 . . H
N11 -0.1206(2) 0.39417(14) 0.36128(14) 0.0695(8) Uani d . 1 . . N
N21 -0.3506(2) 0.12251(12) 0.19542(14) 0.0636(7) Uani d . 1 . . N
N31 0.1495(2) 0.18575(13) 0.08436(14) 0.0635(7) Uani d . 1 . . N
N41 0.2413(2) 0.31474(14) 0.20753(14) 0.0689(8) Uani d . 1 . . N
N51 -0.0548(3) 0.32274(15) 0.09161(15) 0.0772(9) Uani d . 1 . . N
N61 0.2464(3) 0.11634(14) 0.39935(14) 0.0769(8) Uani d . 1 . . N
O11 -0.04294(19) 0.29536(11) 0.27892(11) 0.0643(6) Uani d . 1 . . O
O21 -0.1290(2) 0.17151(11) 0.16086(12) 0.0737(6) Uani d . 1 . . O
O61 0.1412(2) 0.16339(10) 0.26765(11) 0.0651(6) Uani d . 1 . . O
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
Fe1 0.0562(2) 0.0547(2) 0.0556(2) -0.0029(2) 0.01535(16) -0.0032(2)
S31 0.1456(7) 0.1014(7) 0.0966(6) 0.0297(6) 0.0600(5) -0.0095(5)
S41 0.0690(5) 0.1091(7) 0.1382(8) -0.0301(5) 0.0026(5) -0.0018(6)
S51 0.1988(11) 0.1272(9) 0.0772(6) 0.0486(8) -0.0266(7) -0.0008(6)
C11 0.0593(17) 0.072(2) 0.0752(19) 0.0041(16) 0.0077(15) -0.0037(16)
C12 0.137(3) 0.091(2) 0.132(3) 0.035(2) -0.004(2) -0.058(2)
C13 0.110(2) 0.145(3) 0.074(2) 0.053(2) 0.0243(18) 0.007(2)
C21 0.0708(18) 0.0565(19) 0.091(2) -0.0054(16) 0.0152(16) -0.0151(16)
C22 0.145(3) 0.101(3) 0.308(4) -0.042(2) 0.121(3) -0.068(3)
C23 0.0578(17) 0.109(3) 0.124(2) -0.0104(18) 0.0372(17) -0.020(2)
C31 0.0805(18) 0.0506(17) 0.0520(15) 0.0005(15) 0.0108(14) -0.0062(14)
C41 0.0734(17) 0.0549(17) 0.0521(15) -0.0032(15) 0.0096(14) -0.0019(14)
C51 0.089(2) 0.066(2) 0.0731(19) 0.0135(17) 0.0086(17) -0.0164(16)
C61 0.0810(18) 0.0531(18) 0.0765(18) 0.0149(16) 0.0219(15) -0.0046(15)
C62 0.265(5) 0.070(3) 0.113(3) 0.013(3) 0.028(3) 0.013(2)
C63 0.190(4) 0.122(3) 0.076(2) 0.067(3) -0.002(2) 0.000(2)
N11 0.0685(14) 0.0803(17) 0.0573(13) 0.0171(14) -0.0010(12) -0.0171(13)
N21 0.0657(13) 0.0510(14) 0.0764(14) -0.0136(12) 0.0178(12) -0.0168(12)
N31 0.0686(13) 0.0611(15) 0.0637(13) -0.0024(13) 0.0190(11) -0.0040(12)
N41 0.0658(14) 0.0765(17) 0.0652(14) -0.0154(13) 0.0112(12) 0.0004(13)
N51 0.0792(16) 0.0778(18) 0.0724(16) 0.0071(15) 0.0018(14) 0.0021(14)
N61 0.1114(18) 0.0638(16) 0.0573(14) 0.0267(15) 0.0177(13) -0.0001(12)
O11 0.0670(11) 0.0577(11) 0.0710(11) 0.0055(10) 0.0196(9) -0.0081(10)
O21 0.0672(11) 0.0771(13) 0.0823(12) -0.0222(11) 0.0298(9) -0.0210(11)
O61 0.0827(12) 0.0602(12) 0.0530(10) 0.0024(10) 0.0109(9) 0.0018(10)
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
Fe1 N51 . 2.000(2) yes
Fe1 N41 . 2.012(2) yes
Fe1 N31 . 2.015(2) yes
Fe1 O21 . 2.0261(18) yes
Fe1 O61 . 2.0353(17) yes
Fe1 O11 . 2.0481(18) yes
S31 C31 . 1.594(3) yes
S41 C41 . 1.607(3) yes
S51 C51 . 1.598(3) yes
C11 O11 . 1.235(3) no
C11 N11 . 1.310(3) no
C11 H11A . 0.93 no
C12 N11 . 1.465(4) no
C12 H12A . 0.96 no
C12 H12B . 0.96 no
C12 H12C . 0.96 no
C13 N11 . 1.434(4) no
C13 H13A . 0.96 no
C13 H13B . 0.96 no
C13 H13C . 0.96 no
C21 O21 . 1.233(3) no
C21 N21 . 1.273(3) no
C21 H21A . 0.93 no
C22 N21 . 1.412(4) no
C22 H22A . 0.96 no
C22 H22B . 0.96 no
C22 H22C . 0.96 no
C23 N21 . 1.452(3) no
C23 H23A . 0.96 no
C23 H23B . 0.96 no
C23 H23C . 0.96 no
C31 N31 . 1.146(3) yes
C41 N41 . 1.147(3) yes
C51 N51 . 1.164(4) yes
C61 O61 . 1.233(3) no
C61 N61 . 1.301(3) no
C61 H61A . 0.93 no
C62 N61 . 1.455(4) no
C62 H62A . 0.96 no
C62 H62B . 0.96 no
C62 H62C . 0.96 no
C63 N61 . 1.441(4) no
C63 H63A . 0.96 no
C63 H63B . 0.96 no
C63 H63C . 0.96 no