#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101033.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_8101033
loop_
_publ_author_name
'Röschenthaler, G.-V.'
'Loop, I.'
'Lork, E.'
'Seifert, F. U.'
_publ_section_title
;
Crystal structure of (R,R)-dimethyl 1,2-dihydroxy-1,2-bis(trifluoromethyl) 
succinate, C₈H₈F₆O₆
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              433
_journal_page_last               434
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C8 H8 F6 O6'
_chemical_formula_weight         314.14
_chemical_melting_point          335.15
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                81.980(10)
_cell_angle_beta                 69.680(10)
_cell_angle_gamma                70.280(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7670(10)
_cell_length_b                   7.7660(10)
_cell_length_c                   11.052(2)
_cell_measurement_temperature    173(2)
_cell_volume                     588.30(15)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.773
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_chemical_melting_point' value '62\%C' was changed to '335.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               8101033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.9527(3) 0.0233(3) 0.73790(17) 0.0404(5) Uani 1 2 d . . .
F2 F 0.6907(3) 0.0531(3) 0.70196(18) 0.0428(6) Uani 1 2 d . . .
F3 F 0.7738(3) 0.2902(3) 0.70218(19) 0.0451(6) Uani 1 2 d . . .
C1 C 0.8412(4) 0.1173(5) 0.6686(3) 0.0308(7) Uani 1 2 d . . .
C2 C 0.9440(4) 0.1038(4) 0.5202(3) 0.0236(6) Uani 1 2 d . . .
O1 O 0.7930(3) 0.1814(3) 0.4705(2) 0.0306(5) Uani 1 2 d . . .
H1 H 0.826(8) 0.228(7) 0.411(5) 0.063(16) Uiso 1 2 d . . .
C3 C 1.0835(4) 0.2200(4) 0.4774(3) 0.0264(7) Uani 1 2 d . . .
O2 O 1.0811(3) 0.3263(3) 0.3871(2) 0.0356(6) Uani 1 2 d . . .
O3 O 1.1969(3) 0.1871(3) 0.5479(2) 0.0335(6) Uani 1 2 d . . .
C4 C 1.3368(5) 0.2863(6) 0.5128(4) 0.0432(9) Uani 1 2 d . . .
H4A H 1.4442 0.2323 0.4362 0.082(7) Uiso 1 2 calc R . .
H4B H 1.3860 0.2787 0.5845 0.082(7) Uiso 1 2 calc R . .
H4C H 1.2745 0.4149 0.4938 0.082(7) Uiso 1 2 calc R . .
F1B F 0.3264(3) 0.2613(3) -0.1160(2) 0.0511(6) Uani 1 2 d . . .
F2B F 0.0833(4) 0.2567(4) -0.1620(2) 0.0610(7) Uani 1 2 d . . .
F3B F 0.1561(4) 0.0891(3) -0.0064(3) 0.0704(8) Uani 1 2 d . . .
C1B C 0.1476(5) 0.2518(5) -0.0642(3) 0.0367(8) Uani 1 2 d . . .
C2B C 0.0209(4) 0.4018(5) 0.0346(3) 0.0299(7) Uani 1 2 d . . .
O1B O 0.1292(3) 0.3896(4) 0.1145(2) 0.0405(7) Uani 1 2 d . . .
H1B H 0.049(4) 0.516(5) 0.149(3) 0.013(7) Uiso 1 2 d . . .
C3B C -0.1699(4) 0.3645(5) 0.1163(3) 0.0320(7) Uani 1 2 d . . .
O2B O -0.2182(3) 0.3609(3) 0.2329(2) 0.0354(6) Uani 1 2 d . . .
O3B O -0.2631(3) 0.3343(4) 0.0465(2) 0.0407(6) Uani 1 2 d . . .
C4B C -0.4455(5) 0.3005(6) 0.1181(4) 0.0473(10) Uani 1 2 d . . .
H4B1 H -0.4230 0.1940 0.1763 0.082(7) Uiso 1 2 calc R . .
H4B2 H -0.5014 0.2767 0.0576 0.082(7) Uiso 1 2 calc R . .
H4B3 H -0.5349 0.4080 0.1686 0.082(7) Uiso 1 2 calc R . .
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
F1 C1 1.322(4) . ?
F2 C1 1.339(4) . ?
F3 C1 1.321(4) . ?
C1 C2 1.556(4) . ?
C2 O1 1.385(3) . ?
C2 C3 1.549(4) . ?
C2 C2 1.593(6) 2_756 ?
C3 O2 1.205(4) . ?
C3 O3 1.310(3) . ?
O3 C4 1.454(4) . ?
F1B C1B 1.329(4) . ?
F2B C1B 1.330(4) . ?
F3B C1B 1.326(4) . ?
C1B C2B 1.534(5) . ?
C2B O1B 1.391(4) . ?
C2B C3B 1.543(4) . ?
C2B C2B 1.591(7) 2_565 ?
C3B O2B 1.210(4) . ?
C3B O3B 1.314(4) . ?
O3B C4B 1.455(4) . ?
