#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/14/8101405.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_8101405
loop_
_publ_author_name
'Kliß, Rainer'
'Hauptmann, Ralf'
'Henkel, Gerald'
_publ_section_title
;
Crystal structure of benzyltriethylammonium triiodo(triphenylphosphino)
iron(II)--dichloromethane(1.0/0.5), [C₁₃H₂₂N][FeI₃P(C₆H₅)
₃] · 0.5CH₂Cl₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              135
_journal_page_last               136
_journal_volume                  214
_journal_year                    1999
_chemical_formula_moiety
;
[C~13~H~22~N][FeI~3~P(C~6~H~5~)~3~]^.^0.5 CH~2~Cl~2~
;
_chemical_formula_structural     '[C13H22N][FeI3P(C6H5)3]^.^0.5 CH2Cl2'
_chemical_formula_sum            'C31.5 H38 Cl Fe I3 N P'
_chemical_formula_weight         933.60
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 124.74
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.564(4)
_cell_length_b                   15.377(2)
_cell_length_c                   20.617(3)
_cell_measurement_temperature    150
_cell_volume                     6920.4(17)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.792
_refine_diff_density_rms         0.093
_refine_ls_R_factor_obs          0.0272
_refine_ls_wR_factor_obs         0.0656
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C31.50 H38 Cl Fe I3 N P'
_cod_database_code               8101405
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
I1 I 0.18471(2) 0.12059(2) 0.64289(2) 0.02318(13) Uani 1 d . .
I2 I 0.19151(2) -0.16097(2) 0.62356(2) 0.02516(13) Uani 1 d . .
I3 I 0.32322(2) -0.00190(2) 0.61533(2) 0.02246(12) Uani 1 d . .
Fe Fe 0.21295(3) -0.00867(5) 0.58598(4) 0.0183(2) Uani 1 d . .
P P 0.14182(6) 0.00324(8) 0.44270(8) 0.0159(3) Uani 1 d . .
C1 C 0.0644(2) 0.0216(3) 0.4160(3) 0.0176(12) Uani 1 d . .
C2 C 0.0390(3) 0.1038(4) 0.4028(3) 0.0311(14) Uani 1 d . .
H2A H 0.0613(3) 0.1533(4) 0.4036(3) 0.033(4) Uiso 1 d R .
C3 C -0.0182(3) 0.1146(4) 0.3889(4) 0.038(2) Uani 1 d . .
H3A H -0.0356(3) 0.1717(4) 0.3803(4) 0.033(4) Uiso 1 d R .
C4 C -0.0501(3) 0.0433(4) 0.3882(3) 0.0324(15) Uani 1 d . .
H4A H -0.0899(3) 0.0504(4) 0.3779(3) 0.033(4) Uiso 1 d R .
C5 C -0.0250(3) -0.0380(4) 0.4019(4) 0.035(2) Uani 1 d . .
H5A H -0.0473(3) -0.0876(4) 0.4011(4) 0.033(4) Uiso 1 d R .
C6 C 0.0317(2) -0.0493(4) 0.4161(3) 0.0298(14) Uani 1 d . .
H6A H 0.0491(2) -0.1065(4) 0.4262(3) 0.033(4) Uiso 1 d R .
C7 C 0.1349(2) -0.0940(3) 0.3883(3) 0.0189(12) Uani 1 d . .
C8 C 0.0849(3) -0.1093(4) 0.3118(3) 0.0302(14) Uani 1 d . .
H8A H 0.0526(3) -0.0671(4) 0.2856(3) 0.033(4) Uiso 1 d R .
C9 C 0.0814(3) -0.1849(4) 0.2726(4) 0.039(2) Uani 1 d . .
H9A H 0.0468(3) -0.1956(4) 0.2196(4) 0.033(4) Uiso 1 d R .
C10 C 0.1278(3) -0.2457(4) 0.3106(3) 0.035(2) Uani 1 d . .
H10A H 0.1251(3) -0.2986(4) 0.2841(3) 0.033(4) Uiso 1 d R .
C11 C 0.1779(3) -0.2309(4) 0.3859(3) 0.0284(14) Uani 1 d . .
H11A H 0.2103(3) -0.2730(4) 0.4121(3) 0.033(4) Uiso 1 d R .
C12 C 0.1817(2) -0.1545(3) 0.4249(3) 0.0213(12) Uani 1 d . .
H12A H 0.2173(2) -0.1432(3) 0.4770(3) 0.033(4) Uiso 1 d R .
C13 C 0.1558(2) 0.0919(3) 0.3970(3) 0.0188(12) Uani 1 d . .
C14 C 0.1486(2) 0.0852(4) 0.3245(3) 0.0245(13) Uani 1 d . .
H14A H 0.1350(2) 0.0314(4) 0.2958(3) 0.033(4) Uiso 1 d R .
C15 C 0.1605(3) 0.1562(4) 0.2935(3) 0.0308(15) Uani 1 d . .
H15A H 0.1562(3) 0.1505(4) 0.2441(3) 0.033(4) Uiso 1 d R .
C16 C 0.1786(3) 0.2342(4) 0.3327(3) 0.0298(14) Uani 1 d . .
H16A H 0.1860(3) 0.2826(4) 0.3098(3) 0.033(4) Uiso 1 d R .
C17 C 0.1854(3) 0.2424(4) 0.4040(3) 0.0272(13) Uani 1 d . .
H17A H 0.1979(3) 0.2971(4) 0.4313(3) 0.033(4) Uiso 1 d R .
C18 C 0.1749(2) 0.1716(3) 0.4359(3) 0.0214(12) Uani 1 d . .
H18A H 0.1805(2) 0.1770(3) 0.4860(3) 0.033(4) Uiso 1 d R .
N N -0.1386(2) -0.4700(3) 0.3876(2) 0.0211(10) Uani 1 d . .
C19 C -0.1305(2) -0.4044(4) 0.3389(3) 0.0231(13) Uani 1 d . .
H19A H -0.1548(2) -0.3541(4) 0.3310(3) 0.032(3) Uiso 1 d R .
H19B H -0.1465(2) -0.4292(4) 0.2879(3) 0.032(3) Uiso 1 d R .
C20 C -0.0654(3) -0.3746(4) 0.3742(3) 0.0249(13) Uani 1 d . .
C21 C -0.0399(3) -0.3049(4) 0.4265(3) 0.0296(14) Uani 1 d . .
H21A H -0.0634(3) -0.2777(4) 0.4431(3) 0.032(3) Uiso 1 d R .
C22 C 0.0185(3) -0.2742(4) 0.4543(3) 0.0314(14) Uani 1 d . .
H22A H 0.0359(3) -0.2273(4) 0.4916(3) 0.032(3) Uiso 1 d R .
C23 C 0.0507(3) -0.3119(4) 0.4275(3) 0.0329(15) Uani 1 d . .
H23A H 0.0908(3) -0.2907(4) 0.4461(3) 0.032(3) Uiso 1 d R .
C24 C 0.0258(3) -0.3794(4) 0.3746(4) 0.035(2) Uani 1 d . .
H24A H 0.0480(3) -0.4047(4) 0.3555(4) 0.032(3) Uiso 1 d R .
C25 C -0.0319(3) -0.4111(4) 0.3479(3) 0.0298(14) Uani 1 d . .
H25A H -0.0492(3) -0.4587(4) 0.3112(3) 0.032(3) Uiso 1 d R .
C26 C -0.0996(3) -0.5505(4) 0.4046(3) 0.0279(13) Uani 1 d . .
H26A H -0.1003(3) -0.5848(4) 0.4430(3) 0.032(3) Uiso 1 d R .
H26B H -0.0580(3) -0.5327(4) 0.4280(3) 0.032(3) Uiso 1 d R .
C27 C -0.1190(3) -0.6074(4) 0.3345(4) 0.0345(15) Uani 1 d . .
H27A H -0.0922(3) -0.6566(4) 0.3509(4) 0.032(3) Uiso 1 d R .
H27B H -0.1602(3) -0.6271(4) 0.3114(4) 0.032(3) Uiso 1 d R .
H27C H -0.1173(3) -0.5743(4) 0.2963(4) 0.032(3) Uiso 1 d R .
C28 C -0.1185(3) -0.4333(4) 0.4674(3) 0.0275(13) Uani 1 d . .
H28A H -0.0766(3) -0.4145(4) 0.4947(3) 0.032(3) Uiso 1 d R .
H28B H -0.1200(3) -0.4791(4) 0.4979(3) 0.032(3) Uiso 1 d R .
C29 C -0.1569(3) -0.3576(4) 0.4636(3) 0.0305(14) Uani 1 d . .
H29A H -0.1416(3) -0.3381(4) 0.5160(3) 0.032(3) Uiso 1 d R .
H29B H -0.1549(3) -0.3107(4) 0.4344(3) 0.032(3) Uiso 1 d R .
H29C H -0.1987(3) -0.3761(4) 0.4376(3) 0.032(3) Uiso 1 d R .
C30 C -0.2065(3) -0.4942(4) 0.3391(3) 0.0256(13) Uani 1 d . .
H30A H -0.2179(3) -0.5170(4) 0.2891(3) 0.032(3) Uiso 1 d R .
H30B H -0.2297(3) -0.4420(4) 0.3291(3) 0.032(3) Uiso 1 d R .
C31 C -0.2246(3) -0.5592(4) 0.3764(4) 0.0338(15) Uani 1 d . .
H31A H -0.2678(3) -0.5709(4) 0.3429(4) 0.032(3) Uiso 1 d R .
H31B H -0.2023(3) -0.6121(4) 0.3855(4) 0.032(3) Uiso 1 d R .
H31C H -0.2143(3) -0.5364(4) 0.4259(4) 0.032(3) Uiso 1 d R .
Cl Cl 0.01557(10) 0.3425(2) 0.33029(13) 0.0733(6) Uani 1 d . .
C32 C 0.0000 0.2819(11) 0.2500 0.109(5) Uani 1 d S .
H32 H -0.0346 0.2403 0.2334 0.032(3) Uiso 1 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
I1 Fe 2.6255(8) . yes
I2 Fe 2.6290(8) . yes
I3 Fe 2.6339(9) . yes
Fe P 2.443(2) . yes
P C13 1.812(5) . yes
P C7 1.814(5) . yes
P C1 1.822(5) . yes
C1 C2 1.386(8) . no
C1 C6 1.394(8) . no
C2 C3 1.386(8) . no
C3 C4 1.380(9) . no
C4 C5 1.368(9) . no
C5 C6 1.374(8) . no
C7 C12 1.383(7) . no
C7 C8 1.386(8) . no
C8 C9 1.388(8) . no
C9 C10 1.381(8) . no
C10 C11 1.370(8) . no
C11 C12 1.393(8) . no
C13 C18 1.393(7) . no
C13 C14 1.397(7) . no
C14 C15 1.391(8) . no
C15 C16 1.371(8) . no
C16 C17 1.380(8) . no
C17 C18 1.381(8) . no
N C28 1.520(7) . no
N C26 1.521(7) . no
N C19 1.522(7) . no
N C30 1.529(7) . no
C19 C20 1.517(8) . no
C20 C21 1.392(8) . no
C20 C25 1.397(8) . no
C21 C22 1.396(8) . no
C22 C23 1.382(8) . no
C23 C24 1.372(9) . no
C24 C25 1.388(8) . no
C26 C27 1.507(8) . no
C28 C29 1.521(8) . no
C30 C31 1.499(8) . no
Cl C32 1.732(9) . no
C32 Cl 1.732(9) 2 no
