#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006056.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_2006056
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  53
_journal_year 1997
_journal_page_first 	445
_journal_page_last 	447
_publ_section_title
;
(SR,1R,2S)-1-(t-Butylsulfinyl)-2-(hydroxymethyl)ferrocene
;
_chemical_formula_sum 	'C15 H20 Fe O2 S'
_chemical_formula_weight 	320.24
_symmetry_cell_setting 	orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
 x,y,z
 x+1/2,-y+1/2,-z
 -x,y+1/2,-z+1/2
 -x+1/2,-y,z+1/2
_symmetry_space_group_name_H-M 	'P 21 21 21'
_cell_length_a 	10.4082(17)
_cell_length_b 	19.453(4)
_cell_length_c 	7.3882(19)
_cell_angle_alpha 	90.0
_cell_angle_beta 	90.0
_cell_angle_gamma 	90.0
_cell_volume 	1495.9(5)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.4219(5)
_cell_measurement_temperature 	296
_refine_ls_R_factor_obs 	0.039
_refine_ls_wR_factor_obs 	0.036
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Fe1 0.34561(7) 0.66570(3) 0.27192(10) 0.0344(2)
 S1 0.09539(12) 0.56008(5) 0.2447(2) 0.0319(4)
 O1 0.1222(3) 0.54737(17) 0.0475(5) 0.0439(14)
 O2 0.1215(4) 0.6315(2) 0.7549(5) 0.0717(18)
 C1 0.1585(5) 0.6417(2) 0.2999(6) 0.0307(16)
 C2 0.2134(5) 0.6583(2) 0.4718(6) 0.0347(17)
 C3 0.2580(6) 0.7263(3) 0.4585(8) 0.0470(19)
 C4 0.2335(5) 0.7520(2) 0.2822(8) 0.049(2)
 C5 0.1714(5) 0.6993(3) 0.1811(7) 0.0400(19)
 C6 0.4371(6) 0.5968(3) 0.1048(10) 0.056(3)
 C7 0.4690(6) 0.5853(3) 0.2843(11) 0.059(3)
 C8 0.5276(6) 0.6449(4) 0.3566(9) 0.063(3)
 C9 0.5300(5) 0.6942(3) 0.2167(11) 0.060(2)
 C10 0.4748(6) 0.6639(3) 0.0636(8) 0.054(2)
 C11 -0.0797(5) 0.5767(3) 0.2611(9) 0.0420(17)
 C12 -0.1079(6) 0.5954(3) 0.4550(9) 0.057(2)
 C13 -0.1405(6) 0.5067(3) 0.2176(10) 0.074(3)
 C14 -0.1223(6) 0.6300(4) 0.1284(10) 0.078(3)
 C15 0.2227(6) 0.6144(3) 0.6370(7) 0.0460(19)
 H2 0.114(6) 0.599(3) 0.858(9) 0.086
 Cg1 0.2070(2) 0.69552(11) 0.3387(3) ?
 Cg2 0.4877(3) 0.63702(14) 0.2052(4) ?
 H3 0.2984 0.7513 0.5532 0.0564
 H4 0.2549 0.7966 0.2392 0.0588
 H5 0.1440 0.7019 0.0586 0.0483
 H6 0.3972 0.5651 0.0248 0.0673
 H7 0.4538 0.5438 0.3488 0.0711
 H8 0.5592 0.6506 0.4762 0.0762
 H9 0.5631 0.7396 0.2249 0.0719
 H10 0.4645 0.6856 -0.0507 0.0652
 H12a -0.0776 0.5600 0.5325 0.0685
 H12b -0.0660 0.6373 0.4841 0.0685
 H12c -0.1980 0.6006 0.4706 0.0685
 H13a -0.0885 0.4711 0.2662 0.0889
 H13b -0.1468 0.5013 0.0902 0.0889
 H13c -0.2238 0.5044 0.2697 0.0889
 H14a -0.0706 0.6273 0.0227 0.0939
 H14b -0.2096 0.6222 0.0971 0.0939
 H14c -0.1137 0.6743 0.1811 0.0939
 H15a 0.3026 0.6222 0.6954 0.0553
 H15b 0.2162 0.5673 0.6037 0.0553
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
 Fe1 . Cg1 . 1.631(2)
 Fe1 . Cg2 . 1.656(3)
 Fe1 . C1 . 2.013(5)
 Fe1 . C2 . 2.024(5)
 Fe1 . C3 . 2.030(6)
 Fe1 . C4 . 2.046(4)
 Fe1 . C5 . 2.041(5)
 Fe1 . C6 . 2.056(7)
 Fe1 . C7 . 2.026(6)
 Fe1 . C8 . 2.035(6)
 Fe1 . C9 . 2.039(5)
 Fe1 . C10 . 2.044(6)
 S1 . O1 . 1.504(4)
 S1 . C1 . 1.766(4)
 S1 . C11 . 1.855(5)
 O2 . C15 . 1.407(7)
 C1 . C2 . 1.430(7)
 C1 . C5 . 1.430(7)
 C2 . C3 . 1.405(7)
 C3 . C4 . 1.418(8)
 C4 . C5 . 1.424(7)
 C7 . C8 . 1.415(10)
 C7 . C6 . 1.385(11)
 C8 . C9 . 1.410(10)
 C9 . C10 . 1.399(9)
 C10 . C6 . 1.397(8)
 C2 . C15 . 1.493(7)
 C11 . C12 . 1.507(9)
 C11 . C13 . 1.536(8)
 C11 . C14 . 1.494(10)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
 Fe1 0.0362(4) -0.0055(3) 0.0002(4) 0.0304(3) 0.0021(4) 0.0365(4)
 S1 0.0321(6) -0.0006(5) 0.0014(7) 0.0311(6) -0.0002(6) 0.0325(7)
 O1 0.050(3) -0.001(2) 0.0005(19) 0.048(2) -0.0126(18) 0.0338(19)
 O2 0.099(4) 0.025(3) 0.022(3) 0.082(3) 0.014(2) 0.034(2)
 C1 0.033(3) 0.002(2) 0.007(3) 0.028(2) 0.001(2) 0.031(3)
 C2 0.037(3) 0.004(3) 0.002(2) 0.035(3) -0.010(3) 0.032(3)
 C3 0.055(4) -0.005(3) 0.004(3) 0.039(3) -0.014(3) 0.047(3)
 C4 0.057(4) 0.006(3) 0.004(4) 0.028(3) 0.009(3) 0.061(4)
 C5 0.049(4) 0.008(3) 0.006(3) 0.036(3) 0.009(2) 0.035(3)
 C6 0.041(4) 0.004(3) 0.012(4) 0.058(4) -0.013(4) 0.069(5)
 C7 0.041(4) 0.011(3) 0.018(4) 0.048(3) 0.029(4) 0.089(6)
 C8 0.033(4) -0.008(4) -0.003(3) 0.093(6) 0.008(4) 0.064(4)
 C9 0.038(3) -0.021(3) 0.016(4) 0.058(4) 0.005(4) 0.084(5)
 C10 0.052(4) -0.005(4) 0.017(3) 0.062(4) 0.007(4) 0.049(4)
 C11 0.025(3) -0.000(2) -0.001(3) 0.055(3) 0.002(4) 0.046(3)
 C12 0.036(4) -0.002(3) 0.017(4) 0.061(4) -0.007(4) 0.074(4)
 C13 0.043(4) -0.024(4) -0.008(5) 0.089(5) -0.024(5) 0.090(5)
 C14 0.032(4) 0.017(4) 0.000(4) 0.123(6) 0.026(5) 0.080(5)
 C15 0.059(4) 0.001(3) 0.001(3) 0.055(3) 0.002(3) 0.024(3)
_cod_database_code 2006056