#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100766.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_7100766
loop_
_publ_author_name
'Sergey Troyanov'
'Erhard Kemnitz'
'Alex A. Popov'
'Natalia B. Shustova'
'L. N. Sidorov'
'Andrew P. Turnbull'
_publ_section_title
;
Preparation and crystallographic characterization of C60Cl24
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416341a
_journal_year                    2005
_chemical_formula_moiety         'C60Cl24 2Br2'
_chemical_formula_sum            'C60 Br4 Cl24'
_chemical_formula_weight         1891.04
_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                60.433(4)
_cell_angle_beta                 62.908(5)
_cell_angle_gamma                84.406(5)
_cell_formula_units_Z            1
_cell_length_a                   12.2000(10)
_cell_length_b                   12.4840(10)
_cell_length_c                   12.5910(10)
_cell_measurement_temperature    100(2)
_cell_volume                     1464.8(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    2.144
_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 
;
_cod_database_code               7100766
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
Cl1 Cl 0.25335(15) 0.01585(16) 0.93442(19) 0.0434(5) Uani 1 1 d . . .
Cl2 Cl 0.52116(14) -0.00164(15) 0.64603(19) 0.0383(5) Uani 1 1 d . . .
Cl3 Cl 0.73684(14) 0.21988(15) 0.24719(18) 0.0384(5) Uani 1 1 d . . .
Cl4 Cl 0.47467(14) 0.33611(16) 0.16872(18) 0.0389(5) Uani 1 1 d . . .
Cl5 Cl 0.77995(14) 0.54887(16) -0.02291(18) 0.0384(5) Uani 1 1 d . . .
Cl6 Cl 0.22135(15) 0.08505(15) 0.6234(2) 0.0420(5) Uani 1 1 d . . .
Cl7 Cl 0.02013(14) 0.33762(17) 0.6331(2) 0.0430(5) Uani 1 1 d . . .
Cl8 Cl 0.53980(14) 0.84997(15) -0.01955(18) 0.0364(5) Uani 1 1 d . . .
Cl9 Cl 0.27210(14) 0.59856(16) 0.17008(19) 0.0375(5) Uani 1 1 d . . .
Cl10 Cl 0.23706(14) 0.84791(15) 0.26168(19) 0.0382(5) Uani 1 1 d . . .
Cl11 Cl 0.02227(13) 0.63061(16) 0.65302(19) 0.0393(5) Uani 1 1 d . . .
Cl12 Cl 0.01256(14) 0.31962(16) 0.94070(19) 0.0409(5) Uani 1 1 d . . .
Br1 Br 0.16098(11) 0.10902(12) 0.36293(15) 0.0632(4) Uani 1 1 d . . .
Br2 Br 0.07305(11) 0.11028(12) 0.23759(14) 0.0616(4) Uani 1 1 d . . .
C1 C 0.3385(6) 0.2574(7) 0.8566(7) 0.0353(15) Uani 1 1 d . . .
C2 C 0.3334(6) 0.1773(6) 0.7982(8) 0.0380(17) Uani 1 1 d . . .
C3 C 0.4716(5) 0.1817(6) 0.7123(7) 0.0346(16) Uani 1 1 d . . .
C4 C 0.5214(5) 0.1656(6) 0.5902(8) 0.0362(16) Uani 1 1 d . . .
C5 C 0.6503(5) 0.2433(6) 0.4831(7) 0.0354(16) Uani 1 1 d . . .
C6 C 0.6589(6) 0.3054(6) 0.3389(8) 0.0407(18) Uani 1 1 d . . .
C7 C 0.5223(6) 0.3001(6) 0.3750(8) 0.0361(16) Uani 1 1 d . . .
C8 C 0.4759(6) 0.3928(6) 0.2782(8) 0.0372(17) Uani 1 1 d . . .
C9 C 0.5541(6) 0.5213(6) 0.1925(7) 0.0357(16) Uani 1 1 d . . .
C10 C 0.6908(6) 0.5399(6) 0.1459(7) 0.0340(15) Uani 1 1 d . . .
C11 C 0.7232(5) 0.4382(6) 0.2510(8) 0.0372(17) Uani 1 1 d . . .
C12 C 0.4477(5) 0.2257(6) 0.5114(7) 0.0324(15) Uani 1 1 d . . .
C13 C 0.3100(6) 0.2251(7) 0.5810(8) 0.0418(18) Uani 1 1 d . . .
C14 C 0.2735(6) 0.2354(6) 0.7062(8) 0.0386(17) Uani 1 1 d . . .
C15 C 0.2756(5) 0.3423(6) 0.4936(8) 0.0350(16) Uani 1 1 d . . .
C16 C 0.3496(5) 0.4187(6) 0.3572(7) 0.0318(15) Uani 1 1 d . . .
C17 C 0.2008(6) 0.3262(6) 0.7081(8) 0.0384(18) Uani 1 1 d . . .
C18 C 0.1808(5) 0.3897(6) 0.5836(7) 0.0361(16) Uani 1 1 d . . .
C19 C 0.2062(5) 0.5288(6) 0.5164(8) 0.0359(16) Uani 1 1 d . . .
C20 C 0.4578(6) 0.7735(6) 0.2578(7) 0.0342(16) Uani 1 1 d . . .
C21 C 0.5347(6) 0.7389(6) 0.1483(7) 0.0347(16) Uani 1 1 d . . .
C22 C 0.4844(6) 0.6105(6) 0.1954(7) 0.0355(16) Uani 1 1 d . . .
C23 C 0.3457(6) 0.5582(6) 0.2805(8) 0.0369(17) Uani 1 1 d . . .
C24 C 0.2825(6) 0.6036(6) 0.3797(8) 0.0371(17) Uani 1 1 d . . .
C25 C 0.3178(6) 0.7328(6) 0.3475(8) 0.0385(17) Uani 1 1 d . . .
C26 C 0.2801(5) 0.7109(6) 0.4901(7) 0.0346(16) Uani 1 1 d . . .
C27 C 0.1804(5) 0.5933(6) 0.5982(7) 0.0354(17) Uani 1 1 d . . .
C28 C 0.2035(6) 0.5168(6) 0.7184(8) 0.0362(17) Uani 1 1 d . . .
C29 C 0.1757(6) 0.3768(7) 0.8016(8) 0.0382(17) Uani 1 1 d . . .
C30 C 0.2692(6) 0.3447(6) 0.8577(7) 0.0338(15) Uani 1 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
Cl1 C2 1.845(7) . ?
Cl2 C4 1.844(6) . ?
Cl3 C6 1.843(6) . ?
Cl4 C8 1.839(7) . ?
Cl5 C10 1.844(6) . ?
Cl6 C13 1.853(7) . ?
Cl7 C18 1.841(6) . ?
Cl8 C21 1.843(8) . ?
Cl9 C23 1.830(7) . ?
Cl10 C25 1.834(7) . ?
Cl11 C27 1.829(6) . ?
Cl12 C29 1.846(6) . ?
Br1 Br2 2.2707(19) . ?
C1 C30 1.314(9) . ?
C1 C21 1.523(9) 2_666 ?
C1 C2 1.525(8) . ?
C2 C14 1.497(10) . ?
C2 C3 1.521(8) . ?
C3 C20 1.340(9) 2_666 ?
C3 C4 1.485(9) . ?
C4 C12 1.517(10) . ?
C4 C5 1.518(8) . ?
C5 C26 1.307(9) 2_666 ?
C5 C6 1.537(11) . ?
C6 C11 1.497(9) . ?
C6 C7 1.513(9) . ?
C7 C12 1.344(10) . ?
C7 C8 1.501(11) . ?
C8 C16 1.515(8) . ?
C8 C9 1.516(9) . ?
C9 C22 1.339(9) . ?
C9 C10 1.493(9) . ?
C10 C11 1.497(10) . ?
C10 C30 1.539(8) 2_666 ?
C11 C28 1.375(9) 2_666 ?
C12 C13 1.499(8) . ?
C13 C15 1.497(10) . ?
C13 C14 1.500(10) . ?
C14 C17 1.373(9) . ?
C15 C16 1.347(10) . ?
C15 C18 1.518(8) . ?
C16 C23 1.527(9) . ?
C17 C18 1.493(11) . ?
C17 C29 1.498(9) . ?
C18 C19 1.499(9) . ?
C19 C24 1.351(10) . ?
C19 C27 1.510(8) . ?
C20 C3 1.340(9) 2_666 ?
C20 C25 1.515(9) . ?
C20 C21 1.516(8) . ?
C21 C22 1.489(9) . ?
C21 C1 1.523(9) 2_666 ?
C22 C23 1.520(8) . ?
C23 C24 1.489(9) . ?
C24 C25 1.510(9) . ?
C25 C26 1.516(10) . ?
C26 C5 1.307(9) 2_666 ?
C26 C27 1.535(9) . ?
C27 C28 1.480(11) . ?
C28 C11 1.375(9) 2_666 ?
C28 C29 1.501(10) . ?
C29 C30 1.525(10) . ?
C30 C10 1.539(8) 2_666 ?
