#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013283.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_2013283
loop_
_publ_author_name
'Cetina, Mario'
'Juki\'c, Marijana'
'Rapi\'c, Vladimir'
'Golobi\<c, Amalija'
_publ_section_title
;
Ferrocene compounds. XXXVIII. Dimethyl ferrocene-1,1'-dicarboxylate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m212
_journal_page_last               m214
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Fe (C7 H7 O2)2]'
_chemical_formula_moiety         'C14 H14 Fe O4'
_chemical_formula_sum            'C14 H14 Fe O4'
_chemical_formula_weight         302.10
_chemical_melting_point          .388E-305
_chemical_name_common            'dimethyl ferrocene-1,1'-dicarboxylate'
_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                 104.2847(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.7581(10)
_cell_length_b                   5.9616(2)
_cell_length_c                   13.3424(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2525.08(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.589
_[local]_cod_cif_authors_sg_H-M  'C 2/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               2013283
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_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
Fe 0.125946(12) 0.24707(7) 0.84995(3) 0.03629(19) Uani d . 1 . . Fe
O1 0.03032(8) 0.3410(5) 0.6250(3) 0.0740(9) Uani d . 1 . . O
O2 0.05414(8) 0.6812(5) 0.6784(2) 0.0573(6) Uani d . 1 . . O
O3 0.22026(8) 0.1719(5) 1.0947(2) 0.0634(7) Uani d . 1 . . O
O4 0.19679(7) 0.5233(4) 1.06339(19) 0.0506(6) Uani d . 1 . . O
C1 0.10225(10) 0.3876(6) 0.7083(2) 0.0430(7) Uani d . 1 . . C
C2 0.13730(11) 0.5165(6) 0.7657(3) 0.0480(8) Uani d . 1 . . C
H2 0.1369 0.6666 0.7844 0.058 Uiso calc R 1 . . H
C3 0.17257(11) 0.3715(7) 0.7884(3) 0.0526(9) Uani d . 1 . . C
H3 0.1995 0.4108 0.8255 0.063 Uiso calc R 1 . . H
C4 0.16048(11) 0.1594(8) 0.7460(3) 0.0544(9) Uani d . 1 . . C
H4 0.1781 0.0357 0.7498 0.065 Uiso calc R 1 . . H
C5 0.11695(11) 0.1648(7) 0.6966(2) 0.0482(8) Uani d . 1 . . C
H5 0.1009 0.0460 0.6627 0.058 Uiso calc R 1 . . H
C6 0.07851(11) 0.2361(6) 0.9259(3) 0.0528(9) Uani d . 1 . . C
H6 0.0508 0.2833 0.9005 0.063 Uiso calc R 1 . . H
C7 0.11218(10) 0.3699(6) 0.9801(2) 0.0463(8) Uani d . 1 . . C
H7 0.1106 0.5211 0.9960 0.056 Uiso calc R 1 . . H
C8 0.14913(11) 0.2333(5) 1.0066(2) 0.0423(7) Uani d . 1 . . C
C9 0.13774(10) 0.0146(6) 0.9664(2) 0.0461(7) Uani d . 1 . . C
H9 0.1557 -0.1080 0.9719 0.055 Uiso calc R 1 . . H
C10 0.09411(11) 0.0167(6) 0.9166(3) 0.0502(8) Uani d . 1 . . C
H10 0.0785 -0.1043 0.8836 0.060 Uiso calc R 1 . . H
C11 0.05887(11) 0.4610(6) 0.6672(2) 0.0482(8) Uani d . 1 . . C
C12 0.01300(14) 0.7711(7) 0.6289(4) 0.0707(12) Uani d . 1 . . C
H12A 0.0071 0.7439 0.5558 0.106 Uiso calc R 1 . . H
H12B 0.0127 0.9296 0.6413 0.106 Uiso calc R 1 . . H
H12C -0.0080 0.6993 0.6568 0.106 Uiso calc R 1 . . H
C13 0.19216(10) 0.3002(6) 1.0585(2) 0.0438(7) Uani d . 1 . . C
C14 0.23824(11) 0.6031(7) 1.1163(3) 0.0571(9) Uani d . 1 . . C
H14A 0.2449 0.5521 1.1867 0.086 Uiso calc R 1 . . H
H14B 0.2386 0.7641 1.1150 0.086 Uiso calc R 1 . . H
H14C 0.2587 0.5460 1.0822 0.086 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
Fe 0.0360(3) 0.0447(3) 0.0284(3) 0.00034(17) 0.00845(18) 0.00120(17)
O1 0.0600(16) 0.0634(17) 0.082(2) -0.0046(15) -0.0133(15) -0.0035(16)
O2 0.0546(14) 0.0571(14) 0.0554(15) 0.0036(12) 0.0043(12) 0.0007(13)
O3 0.0527(15) 0.0531(14) 0.0737(19) 0.0027(13) -0.0050(13) 0.0070(14)
O4 0.0508(13) 0.0456(13) 0.0497(14) 0.0013(10) 0.0017(10) -0.0037(10)
C1 0.0490(17) 0.0505(18) 0.0292(14) -0.0019(14) 0.0091(13) 0.0041(13)
C2 0.0532(18) 0.0527(19) 0.0390(17) -0.0073(15) 0.0130(14) 0.0035(14)
C3 0.0433(17) 0.073(3) 0.0444(18) -0.0070(17) 0.0156(14) 0.0074(18)
C4 0.0533(19) 0.072(2) 0.0440(19) 0.0131(18) 0.0238(16) 0.0025(18)
C5 0.0565(19) 0.0569(19) 0.0312(16) -0.0015(17) 0.0110(14) -0.0045(15)
C6 0.0382(16) 0.082(3) 0.0417(18) -0.0018(16) 0.0166(14) 0.0074(17)
C7 0.0505(18) 0.057(2) 0.0354(16) 0.0034(15) 0.0186(14) 0.0017(15)
C8 0.0466(17) 0.056(2) 0.0246(14) 0.0004(14) 0.0085(13) 0.0062(12)
C9 0.0517(18) 0.0449(17) 0.0412(17) 0.0003(14) 0.0106(14) 0.0094(14)
C10 0.0500(18) 0.056(2) 0.0445(18) -0.0102(15) 0.0110(15) 0.0056(15)
C11 0.0560(19) 0.054(2) 0.0328(16) -0.0023(16) 0.0075(14) 0.0016(14)
C12 0.064(2) 0.066(3) 0.075(3) 0.0168(19) 0.003(2) 0.003(2)
C13 0.0458(17) 0.0532(18) 0.0318(15) 0.0002(14) 0.0086(13) 0.0037(14)
C14 0.0539(19) 0.058(2) 0.055(2) -0.0058(17) 0.0048(16) -0.0073(17)
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
Fe C7 . 2.035(3) no
Fe C1 . 2.038(3) no
Fe C8 . 2.041(3) no
Fe C3 . 2.044(3) no
Fe C9 . 2.047(3) no
Fe C2 . 2.046(3) no
Fe C5 . 2.054(3) no
Fe C10 . 2.055(3) no
Fe C6 . 2.055(3) no
Fe C4 . 2.061(3) no
O1 C11 . 1.202(4) yes
O2 C11 . 1.335(5) yes
O2 C12 . 1.449(5) yes
O3 C13 . 1.203(4) yes
O4 C13 . 1.339(4) yes
O4 C14 . 1.447(4) yes
C1 C5 . 1.434(5) no
C1 C2 . 1.436(5) no
C1 C11 . 1.458(5) yes
C2 C3 . 1.414(5) no
C2 H2 . 0.93 no
C3 C4 . 1.402(6) no
C3 H3 . 0.93 no
C4 C5 . 1.416(5) no
C4 H4 . 0.93 no
C5 H5 . 0.93 no
C6 C7 . 1.408(5) no
C6 C10 . 1.421(5) no
C6 H6 . 0.93 no
C7 C8 . 1.429(5) no
C7 H7 . 0.93 no
C8 C9 . 1.424(5) no
C8 C13 . 1.464(5) yes
C9 C10 . 1.420(5) no
C9 H9 . 0.93 no
C10 H10 . 0.93 no
C12 H12A . 0.96 no
C12 H12B . 0.96 no
C12 H12C . 0.96 no
C14 H14A . 0.96 no
C14 H14B . 0.96 no
C14 H14C . 0.96 no