#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008836.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_2008836
loop_
_publ_author_name
'Crundwell, Guy'
'Arellanes, Chuauthemoc '
'Gomez, Frank'
'Kantardjieff, Katherine'
_publ_section_title
;
1-[Ferrocenyl(hydroxy)methyl]-1,2-dicarba-closo-dodecaborane
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Fe (C5 H5) (C8 H17 B10 O1)]'
_chemical_formula_moiety         'C13 H22 B10 Fe O'
_chemical_formula_structural     '[Fe (C5 H5) (C8 H17 B10 O1)]'
_chemical_formula_sum            'C13 H22 B10 Fe O'
_chemical_formula_weight         358.26
_chemical_melting_point          465
_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                 94.4260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5481(5)
_cell_length_b                   8.9867(4)
_cell_length_c                   18.5961(9)
_cell_measurement_temperature    213(2)
_cell_volume                     1757.52(14)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.354
_[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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008836
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 0.25111(3) 0.69866(3) 0.754014(14) 0.02652(10) Uani d . 1 A . Fe
O1 0.3796(3) 0.5948(3) 0.93161(12) 0.0669(10) Uani d PD 0.775(4) A 1 O
H1A 0.4084 0.6627 0.9083 0.100 Uiso calc PR 0.775(4) A 1 H
C3 0.3303(2) 0.4842(2) 0.88453(11) 0.0379(7) Uani d PD 0.775(4) A 1 C
H3A 0.3993 0.4430 0.8583 0.046 Uiso calc PR 0.775(4) A 1 H
O1A 0.4480(5) 0.4816(7) 0.8797(3) 0.0280(18) Uani d PD 0.225(4) A 2 O
H1AA 0.4745 0.5561 0.8603 0.042 Uiso calc PR 0.225(4) A 2 H
C3A 0.3207(4) 0.5032(6) 0.8938(3) 0.0379(7) Uani d PD 0.23 A 2 C
H3AA 0.3195 0.5848 0.9287 0.046 Uiso calc PR 0.225(4) A 2 H
C1 0.3191(2) 0.3592(3) 1.02063(12) 0.0345(5) Uani d . 1 A . C
H1 0.377(2) 0.454(3) 1.0390(13) 0.049(7) Uiso d . 1 . . H
B1 0.3918(2) 0.2397(3) 0.96705(13) 0.0304(5) Uani d . 1 A . B
H1B 0.477(2) 0.261(3) 0.9586(12) 0.033(6) Uiso d . 1 . . H
C2 0.27852(18) 0.3610(2) 0.93269(10) 0.0261(4) Uani d D 1 . . C
B2 0.2748(2) 0.1863(3) 0.89874(13) 0.0296(5) Uani d . 1 A . B
H2B 0.304(2) 0.173(3) 0.8455(13) 0.046(7) Uiso d . 1 . . H
B3 0.1317(2) 0.2815(3) 0.91460(13) 0.0255(5) Uani d . 1 A . B
H3B 0.0723(19) 0.327(2) 0.8693(11) 0.024(5) Uiso d . 1 . . H
C4 0.23035(17) 0.5436(2) 0.83199(10) 0.0256(4) Uani d D 1 . . C
B4 0.1638(2) 0.3962(3) 0.99136(14) 0.0296(5) Uani d . 1 A . B
H4B 0.129(2) 0.504(3) 0.9956(12) 0.037(6) Uiso d . 1 . . H
C5 0.2002(2) 0.4825(2) 0.76190(12) 0.0355(5) Uani d . 1 A . C
H5A 0.2426 0.3976 0.7409 0.043 Uiso calc R 1 . . H
B5 0.3454(2) 0.1818(3) 1.05084(13) 0.0306(5) Uani d . 1 . . B
H5B 0.419(2) 0.161(3) 1.0927(12) 0.034(6) Uiso d . 1 . . H
C6 0.0988(2) 0.5650(3) 0.72817(13) 0.0462(7) Uani d . 1 . . C
H6A 0.0591 0.5478 0.6795 0.055 Uiso calc R 1 A . H
B6 0.3152(3) 0.0678(3) 0.97350(14) 0.0321(5) Uani d . 1 A . B
H6B 0.368(2) -0.037(3) 0.9685(13) 0.044(7) Uiso d . 1 . . H
C7 0.0644(2) 0.6763(3) 0.77593(14) 0.0501(7) Uani d . 1 A . C
H7A -0.0026 0.7506 0.7661 0.060 Uiso calc R 1 . . H
B7 0.1531(2) 0.0937(3) 0.94176(13) 0.0286(5) Uani d . 1 . . B
H7B 0.104(2) 0.004(3) 0.9147(13) 0.041(7) Uiso d . 1 . . H
C8 0.1445(2) 0.6637(3) 0.84037(12) 0.0365(5) Uani d . 1 A . C
H8A 0.1425 0.7279 0.8829 0.044 Uiso calc R 1 . . H
B8 0.0836(2) 0.2241(3) 0.99925(13) 0.0283(5) Uani d . 1 A . B
H8B -0.013(2) 0.223(2) 1.0081(12) 0.030(6) Uiso d . 1 . . H
C9 0.4398(2) 0.7472(3) 0.74825(14) 0.0432(6) Uani d . 1 . . C
H9A 0.5112 0.6955 0.7742 0.052 Uiso calc R 1 A . H
B9 0.2038(3) 0.2784(3) 1.06681(13) 0.0336(6) Uani d . 1 A . B
H9B 0.188(2) 0.315(3) 1.1202(14) 0.045(7) Uiso d . 1 . . H
C10 0.3826(3) 0.7086(3) 0.67962(14) 0.0492(7) Uani d . 1 A . C
H10A 0.4080 0.6255 0.6498 0.059 Uiso calc R 1 . . H
B10 0.1972(2) 0.0913(3) 1.03581(13) 0.0302(5) Uani d . 1 A . B
H10B 0.173(2) 0.003(3) 1.0691(12) 0.035(6) Uiso d . 1 . . H
C11 0.2835(3) 0.8089(3) 0.66118(14) 0.0549(8) Uani d . 1 . . C
H11A 0.2281 0.8090 0.6164 0.066 Uiso calc R 1 A . H
C12 0.2781(3) 0.9113(3) 0.71993(16) 0.0545(7) Uani d . 1 A . C
H12A 0.2182 0.9941 0.7226 0.065 Uiso calc R 1 . . H
C13 0.3751(3) 0.8717(3) 0.77334(14) 0.0457(6) Uani d . 1 A . C
H13A 0.3939 0.9219 0.8197 0.055 Uiso calc R 1 . . H
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 0.03458(18) 0.02304(16) 0.02209(15) 0.00164(13) 0.00316(11) 0.00491(12)
O1 0.082(2) 0.0553(16) 0.0565(15) -0.0490(15) -0.0393(14) 0.0305(13)
C3 0.0242(13) 0.0409(15) 0.0478(15) -0.0065(11) -0.0025(11) 0.0238(12)
O1A 0.023(4) 0.030(4) 0.030(3) -0.004(3) -0.002(3) 0.005(3)
C3A 0.0242(13) 0.0409(15) 0.0478(15) -0.0065(11) -0.0025(11) 0.0238(12)
C1 0.0302(12) 0.0352(12) 0.0371(12) -0.0040(10) -0.0033(9) 0.0106(10)
B1 0.0214(12) 0.0357(14) 0.0331(12) -0.0017(10) -0.0044(9) 0.0130(10)
C2 0.0182(10) 0.0293(11) 0.0299(10) -0.0013(8) -0.0034(8) 0.0114(8)
B2 0.0286(12) 0.0346(13) 0.0256(11) 0.0045(10) 0.0017(9) 0.0026(10)
B3 0.0199(11) 0.0240(12) 0.0318(11) -0.0027(9) -0.0027(9) 0.0085(9)
C4 0.0239(10) 0.0262(10) 0.0268(10) -0.0011(8) 0.0016(8) 0.0079(8)
B4 0.0268(12) 0.0219(12) 0.0400(13) -0.0006(10) 0.0032(10) -0.0003(10)
C5 0.0453(14) 0.0262(11) 0.0358(12) -0.0099(10) 0.0080(10) -0.0011(9)
B5 0.0325(13) 0.0312(13) 0.0271(11) -0.0028(10) -0.0042(10) 0.0088(10)
C6 0.0400(14) 0.0652(18) 0.0319(12) -0.0158(13) -0.0078(10) 0.0133(12)
B6 0.0340(14) 0.0261(13) 0.0359(13) 0.0055(10) -0.0004(10) 0.0043(10)
C7 0.0330(13) 0.0697(19) 0.0483(14) 0.0167(13) 0.0074(11) 0.0287(13)
B7 0.0325(13) 0.0212(11) 0.0312(12) -0.0010(10) -0.0029(10) 0.0010(9)
C8 0.0435(14) 0.0386(13) 0.0290(11) 0.0107(10) 0.0128(10) 0.0087(9)
B8 0.0240(12) 0.0260(12) 0.0356(12) -0.0033(9) 0.0060(9) 0.0029(10)
C9 0.0417(14) 0.0398(13) 0.0488(14) -0.0084(11) 0.0094(11) 0.0098(11)
B9 0.0392(14) 0.0327(14) 0.0293(12) -0.0066(11) 0.0055(10) -0.0025(10)
C10 0.0634(18) 0.0472(15) 0.0403(13) -0.0132(13) 0.0249(12) 0.0026(12)
B10 0.0336(13) 0.0267(12) 0.0297(12) -0.0051(10) -0.0005(10) 0.0066(10)
C11 0.075(2) 0.0567(18) 0.0324(12) -0.0181(16) 0.0014(12) 0.0215(12)
C12 0.071(2) 0.0294(13) 0.0628(17) 0.0011(13) 0.0057(15) 0.0194(12)
C13 0.0615(18) 0.0303(13) 0.0443(13) -0.0135(12) -0.0014(12) 0.0028(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 C5 . 2.024(2) no
Fe1 C4 . 2.0352(18) no
Fe1 C6 . 2.034(2) no
Fe1 C10 . 2.035(2) no
Fe1 C12 . 2.040(2) no
Fe1 C11 . 2.042(2) no
Fe1 C13 . 2.046(2) no
Fe1 C9 . 2.048(2) no
Fe1 C7 . 2.052(3) no
Fe1 C8 . 2.055(2) no
O1 C3 . 1.3981(10) yes
O1 H1A . 0.8200 no
C3 C4 . 1.4805(10) yes
C3 C2 . 1.5499(10) yes
C3 H3A . 0.9800 no
O1A C3A . 1.4006(10) yes
O1A H1AA . 0.8200 no
C3A C4 . 1.4806(10) yes
C3A C2 . 1.5505(10) yes
C3A H3AA . 0.9800 no
C1 C2 . 1.658(3) no
C1 B1 . 1.689(4) no
C1 B9 . 1.704(3) no
C1 B5 . 1.706(3) no
C1 B4 . 1.718(3) no
C1 H1 . 1.09(3) yes
B1 C2 . 1.704(3) no
B1 B5 . 1.748(3) no
B1 B6 . 1.752(4) no
B1 B2 . 1.767(3) no
B1 H1B . 0.94(2) yes
C2 B2 . 1.692(3) no
C2 B3 . 1.715(3) no
C2 B4 . 1.720(3) no
B2 B7 . 1.772(3) no
B2 B6 . 1.777(3) no
B2 B3 . 1.780(3) no
B2 H2B . 1.07(2) yes
B3 B8 . 1.768(3) no
B3 B7 . 1.771(3) no
B3 B4 . 1.772(3) no
B3 H3B . 1.09(2) yes
C4 C8 . 1.426(3) no
C4 C5 . 1.427(3) no
B4 B8 . 1.775(3) no
B4 B9 . 1.782(4) no
B4 H4B . 1.04(2) yes
C5 C6 . 1.409(3) no
C5 H5A . 0.9800 no
B5 B10 . 1.765(4) no
B5 B9 . 1.772(4) no
B5 B6 . 1.774(4) no
B5 H5B . 1.07(2) yes
C6 C7 . 1.403(4) no
C6 H6A . 0.9800 no
B6 B10 . 1.778(4) no
B6 B7 . 1.781(4) no
B6 H6B . 1.10(2) yes
C7 C8 . 1.416(3) no
C7 H7A . 0.9800 no
B7 B10 . 1.775(3) no
B7 B8 . 1.781(3) no
B7 H7B . 1.07(2) yes
C8 H8A . 0.9800 no
B8 B9 . 1.783(4) no
B8 B10 . 1.787(3) no
B8 H8B . 1.04(2) yes
C9 C13 . 1.408(4) no
C9 C10 . 1.412(4) no
C9 H9A . 0.9800 no
B9 B10 . 1.777(4) no
B9 H9B . 1.07(3) yes
C10 C11 . 1.402(4) no
C10 H10A . 0.9800 no
B10 H10B . 1.05(2) yes
C11 C12 . 1.433(4) no
C11 H11A . 0.9800 no
C12 C13 . 1.415(4) no
C12 H12A . 0.9800 no
C13 H13A . 0.9800 no