#------------------------------------------------------------------------------
#$Date: 2017-11-15 14:59:14 +0200 (Wed, 15 Nov 2017) $
#$Revision: 203217 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/31/2103139.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2103139
loop_
_publ_author_name
'Hönnerscheid, Andreas'
'Dinnebier, Robert'
'Jansen, Martin'
_publ_section_title
;
 Reversible dimerization of C₆₀ molecules in the crystal structure of
 the bis(arene)chromium fulleride [Cr(C₇H₈)]₂C₆₀
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              482
_journal_page_last               488
_journal_paper_doi               10.1107/S0108768102001970
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C74 H16 Cr'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                91.830(3)
_cell_angle_beta                 116.776(2)
_cell_angle_gamma                119.3326(19)
_cell_length_a                   13.6414(8)
_cell_length_b                   13.8338(7)
_cell_length_c                   13.8548(7)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      235
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7
_refine_ls_goodness_of_fit_all   0.86
_refine_ls_number_parameters     15
_refine_ls_number_restraints     0
_refine_ls_shift/esd_max         0.06
_refine_ls_shift/esd_mean        0.02
_reflns_number_observed          1064
_cod_data_source_file            sn0020.cif
_cod_database_code               2103139
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
C1 -0.030(2) 0.0227(14) -0.1262(17) 0.0284(19) Uiso 1.0
C2 0.045(2) 0.4640(14) -0.3896(17) 0.0284(19) Uiso 1.0
C3 0.1120(19) 0.1109(17) -0.0549(16) 0.0284(19) Uiso 1.0
C4 -0.0972(19) 0.3757(17) -0.4609(15) 0.0284(19) Uiso 1.0
C5 0.1922(18) 0.1324(18) -0.0986(18) 0.0284(19) Uiso 1.0
C6 -0.1774(18) 0.3543(18) -0.4172(18) 0.0284(19) Uiso 1.0
C7 -0.087(2) -0.0403(10) -0.2381(19) 0.0284(19) Uiso 1.0
C8 0.102(2) 0.5270(10) -0.2777(19) 0.0284(19) Uiso 1.0
C9 -0.003(2) -0.0179(11) -0.284(2) 0.0284(19) Uiso 1.0
C10 0.018(2) 0.5046(11) -0.232(2) 0.0284(19) Uiso 1.0
C11 -0.0970(19) 0.0654(16) -0.1002(15) 0.0284(19) Uiso 1.0
C12 0.1119(19) 0.4213(16) -0.4156(16) 0.0284(19) Uiso 1.0
C13 -0.2121(17) -0.0634(7) -0.3289(18) 0.0284(19) Uiso 1.0
C14 0.2269(17) 0.5501(7) -0.1869(18) 0.0284(19) Uiso 1.0
C15 0.133(2) 0.0666(16) -0.215(2) 0.0284(19) Uiso 1.0
C16 -0.119(2) 0.4200(16) -0.301(2) 0.0284(19) Uiso 1.0
C17 -0.2172(16) 0.0433(15) -0.1873(17) 0.0284(19) Uiso 1.0
C18 0.2320(16) 0.4434(15) -0.3285(17) 0.0284(19) Uiso 1.0
C19 -0.2760(14) -0.0225(11) -0.3040(17) 0.0284(19) Uiso 1.0
C20 0.2908(14) 0.5092(11) -0.2118(18) 0.0284(19) Uiso 1.0
C21 0.3034(14) 0.2602(19) -0.176(2) 0.0284(19) Uiso 1.0
C22 -0.2886(14) 0.2265(19) -0.3401(19) 0.0284(19) Uiso 1.0
C23 0.2972(13) 0.2520(19) -0.0741(17) 0.0284(19) Uiso 1.0
C24 -0.2824(13) 0.2346(19) -0.4417(17) 0.0284(19) Uiso 1.0
C25 0.3177(12) 0.3452(18) -0.0070(13) 0.0284(19) Uiso 1.0
C26 -0.3029(12) 0.1415(18) -0.5088(12) 0.0284(19) Uiso 1.0
C27 0.3298(11) 0.3612(17) -0.2061(19) 0.0284(19) Uiso 1.0
C28 -0.3150(11) 0.1255(17) -0.3097(18) 0.0284(19) Uiso 1.0
C29 0.3512(9) 0.4584(14) -0.1361(17) 0.0284(19) Uiso 1.0
C30 -0.3364(9) 0.0283(14) -0.3797(16) 0.0284(19) Uiso 1.0
C31 0.2022(19) 0.1456(18) -0.263(2) 0.0284(19) Uiso 1.0
C32 -0.1874(19) 0.3411(18) -0.253(2) 0.0284(19) Uiso 1.0
C33 0.2562(16) 0.3519(17) -0.3250(18) 0.0284(19) Uiso 1.0
C34 -0.2413(16) 0.1347(17) -0.1908(18) 0.0284(19) Uiso 1.0
C35 0.3453(10) 0.4506(15) -0.0387(13) 0.0284(19) Uiso 1.0
C36 -0.3305(10) 0.0361(15) -0.4771(13) 0.0284(19) Uiso 1.0
C37 0.132(2) 0.1368(18) -0.3770(19) 0.0284(19) Uiso 1.0
C38 -0.117(2) 0.3499(17) -0.1388(19) 0.0284(19) Uiso 1.0
C39 0.159(2) 0.2421(19) -0.4087(17) 0.0284(19) Uiso 1.0
C40 -0.144(2) 0.2446(18) -0.1071(17) 0.0284(19) Uiso 1.0
C41 0.2100(18) 0.4143(16) 0.0350(8) 0.0284(19) Uiso 1.0
C42 -0.1951(19) 0.0724(16) -0.5508(8) 0.0284(19) Uiso 1.0
C43 0.2341(17) 0.3228(18) 0.0385(8) 0.0284(19) Uiso 1.0
C44 -0.2193(17) 0.1639(18) -0.5543(8) 0.0284(19) Uiso 1.0
C45 0.1334(19) 0.2081(19) 0.0150(10) 0.0284(19) Uiso 1.0
C46 -0.1186(19) 0.2786(19) -0.5308(10) 0.0284(19) Uiso 1.0
C47 0.086(2) 0.3873(17) 0.0081(11) 0.0284(19) Uiso 1.0
C48 -0.071(2) 0.0994(17) -0.5239(12) 0.0284(19) Uiso 1.0
C49 -0.019(2) 0.2677(19) -0.0163(12) 0.0284(19) Uiso 1.0
C50 0.034(2) 0.2190(19) -0.4995(13) 0.0284(19) Uiso 1.0
C51 0.2787(16) 0.4932(12) -0.0127(12) 0.0284(19) Uiso 1.0
C52 -0.2639(16) -0.0066(12) -0.5031(12) 0.0284(19) Uiso 1.0
C53 0.026(2) 0.4381(15) -0.0676(17) 0.0284(19) Uiso 1.0
C54 -0.012(2) 0.0321(16) -0.4643(18) 0.0284(19) Uiso 1.0
C55 0.004(2) 0.1800(18) -0.0130(12) 0.0284(19) Uiso 1.0
C56 0.011(2) 0.3067(18) -0.5028(12) 0.0284(19) Uiso 1.0
C57 0.2208(18) 0.5420(8) -0.0853(16) 0.0284(19) Uiso 1.0
C58 -0.2059(18) -0.0553(8) -0.4305(16) 0.0284(19) Uiso 1.0
C59 0.092(2) 0.5138(11) -0.1133(18) 0.0284(19) Uiso 1.0
C60 -0.077(2) -0.0271(11) -0.4025(18) 0.0284(19) Uiso 1.0
CR61 0.5 0.0 0.0 0.156(4) Uiso 1.0
C62 0.371(2) -0.1448(16) 0.022(3) 0.156(4) Uiso 1.0
C63 0.495(3) -0.074(3) 0.127(2) 0.156(4) Uiso 1.0
C64 0.555(3) 0.049(3) 0.1681(8) 0.156(4) Uiso 1.0
C65 0.489(3) 0.100(2) 0.104(3) 0.156(4) Uiso 1.0
C66 0.364(2) 0.0283(18) -0.001(3) 0.156(4) Uiso 1.0
C67 0.3050(9) -0.0939(16) -0.042(2) 0.156(4) Uiso 1.0
H68 0.326(3) -0.2374(15) -0.010(5) 0.156(4) Uiso 1.0
H69 0.545(4) -0.112(5) 0.175(4) 0.156(4) Uiso 1.0
H70 0.649(3) 0.103(5) 0.2477(6) 0.156(4) Uiso 1.0
H71 0.534(4) 0.192(2) 0.136(5) 0.156(4) Uiso 1.0
H72 0.315(3) 0.067(3) -0.049(5) 0.156(4) Uiso 1.0
C73 0.17349(12) -0.169(3) -0.153(3) 0.156(4) Uiso 1.5
CR74 0.5 0.5 0.5 0.156(4) Uiso 1.0
C75 0.3042(6) 0.4371(19) 0.3806(18) 0.156(4) Uiso 1.0
C76 0.3221(18) 0.437(3) 0.490(3) 0.156(4) Uiso 1.0
C77 0.427(3) 0.539(4) 0.5865(19) 0.156(4) Uiso 1.0
C78 0.514(3) 0.642(2) 0.5740(15) 0.156(4) Uiso 1.0
C79 0.497(2) 0.6428(11) 0.4647(18) 0.156(4) Uiso 1.0
C80 0.3915(16) 0.5402(16) 0.3681(11) 0.156(4) Uiso 1.0
H81 0.2246(14) 0.359(2) 0.307(2) 0.156(4) Uiso 1.0
H82 0.256(2) 0.358(4) 0.499(4) 0.156(4) Uiso 1.0
H83 0.441(5) 0.539(5) 0.669(2) 0.156(4) Uiso 1.0
H84 0.594(5) 0.720(3) 0.647(2) 0.156(4) Uiso 1.0
H85 0.563(3) 0.7210(13) 0.455(3) 0.156(4) Uiso 1.0
C86 0.373(3) 0.541(3) 0.2530(14) 0.156(4) Uiso 1.5
loop_
_atom_type_symbol
C
CR
D
