#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/39/2013971.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_2013971
loop_
_publ_author_name
'Wang, Shi'
'Li, Yi-Zhi'
'Zuo, Jing-Lin'
'Li, Cheng-Hui'
'You, Xiao-Zeng'
_publ_section_title
;
Tris{bis[hydrotris(1-pyrazolyl)borato-\k^2^N,N']iron(III)}
hexaisothiocyanatoiron(III)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m258
_journal_page_last               m260
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Fe (C9 H10 B N6)2]3 [Fe (N C S)6]'
_chemical_formula_moiety         '3(C18 H20 B2 Fe N12), C6 Fe N6 S6'
_chemical_formula_sum            'C60 H60 B6 Fe4 N42 S6'
_chemical_formula_weight         1850.12
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   22.676(2)
_cell_length_b                   22.676(2)
_cell_length_c                   13.5195(18)
_cell_measurement_temperature    293(2)
_cell_volume                     6020.3(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.531
_[local]_cod_cif_authors_sg_H-M  'R -3'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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               2013971
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.3333 0.1667 0.1667 0.03438(18) Uani d S 1 . . Fe
N1 0.30355(11) 0.06967(10) 0.17187(17) 0.0401(5) Uani d . 1 . . N
N2 0.24385(12) 0.02658(11) 0.21572(18) 0.0456(6) Uani d . 1 . . N
N3 0.24097(11) 0.14203(11) 0.12715(16) 0.0385(5) Uani d . 1 . . N
N4 0.18712(11) 0.09164(11) 0.17580(17) 0.0417(5) Uani d . 1 . . N
N5 0.30681(12) 0.16151(11) 0.30428(16) 0.0401(5) Uani d . 1 . . N
N6 0.24618(11) 0.10961(11) 0.33499(17) 0.0415(5) Uani d . 1 . . N
C1 0.33152(16) 0.03381(15) 0.1414(2) 0.0490(7) Uani d . 1 . . C
H1 0.3728 0.0514 0.1081 0.059 Uiso calc R 1 . . H
C2 0.28999(15) -0.03374(15) 0.1665(3) 0.0568(8) Uani d . 1 . . C
H2 0.2975 -0.0698 0.1539 0.068 Uiso calc R 1 . . H
C3 0.23555(15) -0.03615(14) 0.2136(3) 0.0538(8) Uani d . 1 . . C
H3 0.1987 -0.0750 0.2400 0.065 Uiso calc R 1 . . H
C4 0.21606(16) 0.16781(15) 0.0611(2) 0.0485(7) Uani d . 1 . . C
H4 0.2422 0.2034 0.0179 0.058 Uiso calc R 1 . . H
C5 0.14615(16) 0.13392(18) 0.0665(3) 0.0588(8) Uani d . 1 . . C
H5 0.1163 0.1412 0.0283 0.071 Uiso calc R 1 . . H
C6 0.12995(15) 0.08688(17) 0.1409(2) 0.0516(8) Uani d . 1 . . C
H6 0.0862 0.0567 0.1631 0.062 Uiso calc R 1 . . H
C7 0.33558(16) 0.20125(16) 0.3823(2) 0.0476(7) Uani d . 1 . . C
H7 0.3780 0.2407 0.3824 0.057 Uiso calc R 1 . . H
C8 0.29368(18) 0.17556(18) 0.4624(2) 0.0582(8) Uani d . 1 . . C
H8 0.3017 0.1938 0.5258 0.070 Uiso calc R 1 . . H
C9 0.23720(18) 0.11723(17) 0.4303(2) 0.0535(8) Uani d . 1 . . C
H9 0.1995 0.0883 0.4683 0.064 Uiso calc R 1 . . H
B1 0.20031(17) 0.05481(17) 0.2592(3) 0.0488(8) Uani d . 1 . . B
H11 0.1581 0.0191 0.2890 0.059 Uiso calc R 1 . . H
Fe2 0.0000 0.0000 0.5000 0.0367(2) Uani d S 1 . . Fe
S1 0.15096(4) 0.20524(4) 0.32058(6) 0.0528(2) Uani d . 1 . . S
N7 0.06325(12) 0.08236(12) 0.41285(19) 0.0458(6) Uani d . 1 . . N
C10 0.09926(14) 0.13332(14) 0.37313(18) 0.0375(6) Uani d . 1 . . C
Cg1 0.10449 0.14031 0.36885 0.01 Uiso calc R 0 . . C
Cg2 0.18405 0.12446 0.11429 0.01 Uiso calc R 0 . . C
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 0.0329(3) 0.0295(3) 0.0415(3) 0.0162(2) 0.0096(2) 0.0071(2)
N1 0.0397(12) 0.0285(11) 0.0547(13) 0.0191(10) 0.0120(10) 0.0066(10)
N2 0.0459(14) 0.0354(12) 0.0536(14) 0.0189(11) 0.0204(11) 0.0164(10)
N3 0.0360(12) 0.0388(12) 0.0459(12) 0.0226(10) 0.0057(10) 0.0066(10)
N4 0.0370(12) 0.0411(13) 0.0454(13) 0.0184(11) 0.0053(10) -0.0003(10)
N5 0.0489(13) 0.0364(12) 0.0376(11) 0.0233(11) 0.0095(10) 0.0058(9)
N6 0.0405(12) 0.0370(12) 0.0472(13) 0.0194(10) 0.0157(10) 0.0099(10)
C1 0.0502(17) 0.0454(16) 0.0563(18) 0.0275(14) 0.0074(14) 0.0012(13)
C2 0.0459(17) 0.0296(15) 0.097(3) 0.0203(13) -0.0038(16) -0.0049(15)
C3 0.0429(17) 0.0269(14) 0.086(2) 0.0132(13) 0.0154(15) 0.0089(14)
C4 0.0609(19) 0.0472(17) 0.0462(17) 0.0337(15) -0.0051(14) -0.0074(13)
C5 0.0530(18) 0.071(2) 0.065(2) 0.0401(17) -0.0210(16) -0.0176(17)
C6 0.0339(15) 0.0568(18) 0.0650(19) 0.0234(14) -0.0088(14) -0.0267(16)
C7 0.0491(17) 0.0465(16) 0.0461(17) 0.0232(14) -0.0019(13) -0.0039(12)
C8 0.077(2) 0.070(2) 0.0383(16) 0.045(2) 0.0036(15) -0.0016(15)
C9 0.067(2) 0.067(2) 0.0405(15) 0.0436(18) 0.0236(14) 0.0229(14)
B1 0.0390(17) 0.0428(18) 0.060(2) 0.0171(15) 0.0114(16) 0.0031(16)
Fe2 0.0341(3) 0.0341(3) 0.0417(5) 0.01706(16) 0.000 0.000
S1 0.0521(5) 0.0430(4) 0.0596(5) 0.0210(4) 0.0159(4) 0.0074(3)
N7 0.0428(13) 0.0414(13) 0.0520(14) 0.0202(12) 0.0052(11) 0.0117(12)
C10 0.0394(14) 0.0486(17) 0.0360(14) 0.0307(13) -0.0036(11) -0.0037(12)
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 N5 13 1.941(2) ?
Fe1 N5 . 1.941(2) ?
Fe1 N3 13 1.953(2) ?
Fe1 N1 . 1.953(2) ?
Fe1 N3 . 1.953(2) ?
Fe1 N1 13 1.953(2) ?
N1 C1 . 1.322(4) ?
N1 N2 . 1.348(3) ?
N2 C3 . 1.339(4) ?
N2 B1 . 1.537(4) ?
N3 C4 . 1.337(4) ?
N3 N4 . 1.354(3) ?
N4 C6 . 1.333(3) ?
N4 B1 . 1.520(4) ?
N5 C7 . 1.328(4) ?
N5 N6 . 1.353(3) ?
N6 C9 . 1.329(4) ?
N6 B1 . 1.543(4) ?
C1 C2 . 1.380(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.366(4) ?
C2 H2 . 0.9300 ?
C3 H3 . 0.9300 ?
C4 C5 . 1.375(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.375(5) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C8 . 1.364(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.373(5) ?
C8 H8 . 0.9300 ?
C9 H9 . 0.9300 ?
B1 H11 . 0.9800 ?
Fe2 N7 3 2.063(2) ?
Fe2 N7 11_556 2.063(2) ?
Fe2 N7 2 2.063(2) ?
Fe2 N7 10_556 2.063(2) ?
Fe2 N7 . 2.063(2) ?
Fe2 N7 12_556 2.063(2) ?
S1 C10 . 1.621(3) ?
N7 C10 . 1.161(4) ?