#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/14/8101407.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_8101407
loop_
_publ_author_name
'Chen, Changneng'
'Hauptmann, Ralf'
'Lackmann, Jörg'
'Henkel, Gerald'
_publ_section_title
;
Crystal structure of tetramethylammonium anti-bis(μ-methanethiolato)-
tetrakis(methanethiolato)diiron(II), [(CH₃)₄N]₂[Fe₂(SCH₃)
₆]
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              137
_journal_page_last               138
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety         '[(CH~3~)~4~N]~2~[Fe~2~(SCH~3~)~6~]'
_chemical_formula_structural     '[(CH3)4N]2[Fe2(SCH3)6]'
_chemical_formula_sum            'C14 H42 Fe2 N2 S6'
_chemical_formula_weight         542.56
_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                 92.00(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.671(2)
_cell_length_b                   9.324(1)
_cell_length_c                   15.170(2)
_cell_measurement_temperature    150
_cell_volume                     1367.1(4)
_exptl_crystal_density_diffrn    1.318
_refine_ls_R_factor_obs          0.0253
_refine_ls_wR_factor_obs         0.0621
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8101407
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.07439(3) 0.10936(3) 0.051310(15) 0.02509(8) Uani 1 4 d . . .
S1 S -0.03734(4) 0.19107(5) 0.17312(3) 0.02941(11) Uani 1 4 d . . .
S2 S 0.29169(5) 0.19432(5) 0.02426(3) 0.03027(11) Uani 1 4 d . . .
S3 S -0.08757(5) 0.14244(5) -0.06840(3) 0.02778(11) Uani 1 4 d . . .
C1 C 0.0661(2) 0.1389(3) 0.27012(14) 0.0394(5) Uani 1 4 d . . .
H1 H 0.104(3) 0.050(3) 0.2628(16) 0.0465(14) Uiso 1 4 d . . .
H2 H 0.138(3) 0.207(3) 0.2801(16) 0.0465(14) Uiso 1 4 d . . .
H3 H 0.013(3) 0.133(3) 0.3217(17) 0.0465(14) Uiso 1 4 d . . .
C2 C 0.2819(3) 0.3878(2) 0.03800(18) 0.0461(5) Uani 1 4 d . . .
H4 H 0.348(3) 0.432(3) 0.0051(17) 0.0465(14) Uiso 1 4 d . . .
H5 H 0.193(3) 0.424(3) 0.0182(16) 0.0465(14) Uiso 1 4 d . . .
H6 H 0.292(3) 0.410(3) 0.0976(18) 0.0465(14) Uiso 1 4 d . . .
C3 C -0.2502(2) 0.2033(2) -0.02390(14) 0.0348(4) Uani 1 4 d . . .
H7 H -0.238(2) 0.227(3) 0.0348(17) 0.0465(14) Uiso 1 4 d . . .
H8 H -0.281(2) 0.285(3) -0.0535(16) 0.0465(14) Uiso 1 4 d . . .
H9 H -0.314(3) 0.138(3) -0.0263(17) 0.0465(14) Uiso 1 4 d . . .
N N 0.43450(14) -0.09970(16) -0.23681(9) 0.0247(3) Uani 1 4 d . . .
C4 C 0.3432(2) -0.0837(2) -0.31774(13) 0.0326(4) Uani 1 4 d . . .
H10 H 0.352(3) 0.008(3) -0.3397(17) 0.0465(14) Uiso 1 4 d . . .
H11 H 0.250(3) -0.101(2) -0.3019(16) 0.0465(14) Uiso 1 4 d . . .
H12 H 0.372(3) -0.147(3) -0.3620(17) 0.0465(14) Uiso 1 4 d . . .
C5 C 0.58062(19) -0.0662(2) -0.25854(13) 0.0323(4) Uani 1 4 d . . .
H13 H 0.610(3) -0.130(3) -0.3003(17) 0.0465(14) Uiso 1 4 d . . .
H14 H 0.634(3) -0.078(3) -0.2067(17) 0.0465(14) Uiso 1 4 d . . .
H15 H 0.582(3) 0.029(3) -0.2793(16) 0.0465(14) Uiso 1 4 d . . .
C6 C 0.3885(2) 0.0023(2) -0.16708(12) 0.0301(4) Uani 1 4 d . . .
H16 H 0.446(3) -0.014(2) -0.1189(17) 0.0465(14) Uiso 1 4 d . . .
H17 H 0.396(3) 0.096(3) -0.1898(17) 0.0465(14) Uiso 1 4 d . . .
H18 H 0.298(3) -0.025(3) -0.1531(16) 0.0465(14) Uiso 1 4 d . . .
C7 C 0.4256(2) -0.2503(2) -0.20394(14) 0.0325(4) Uani 1 4 d . . .
H19 H 0.329(3) -0.269(3) -0.1919(15) 0.0465(14) Uiso 1 4 d . . .
H20 H 0.482(3) -0.259(3) -0.1499(17) 0.0465(14) Uiso 1 4 d . . .
H21 H 0.455(3) -0.312(3) -0.2471(17) 0.0465(14) Uiso 1 4 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe S2 2.2962(7) . yes
Fe S1 2.3026(6) . yes
Fe S3 2.3650(6) 3 yes
Fe S3 2.3765(6) . yes
Fe Fe 2.9149(6) 3 no
S1 C1 1.817(2) . no
S2 C2 1.819(2) . no
S3 C3 1.824(2) . no
S3 Fe 2.3650(6) 3 no
N C7 1.494(2) . no
N C4 1.495(2) . no
N C5 1.495(2) . no
N C6 1.501(2) . no
