#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/31/2003180.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_2003180
loop_
_publ_author_name
'E. F. Paulus'
'C. Bingel'
_publ_section_title
;
Diethyl Methano-C₆₀-fullerene-61,61-dicarboxylate Chloroform Solvate 
at 193 K, C₆₀C(CO₂C₂H₅)₂.CHCl₃
;
_journal_coeditor_code           SE1063
_journal_issue                   1
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              143
_journal_page_last               146
_journal_paper_doi               10.1107/S0108270194009728
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C68 H11 Cl3 O4'
_chemical_formula_weight         998.12
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.965(6)
_cell_angle_beta                 104.131(7)
_cell_angle_gamma                90.482(8)
_cell_formula_units_Z            4
_cell_length_a                   13.665(1)
_cell_length_b                   14.680(2)
_cell_length_c                   19.539(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      5.5
_cell_volume                     3784.9(7)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.312
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_meas      1.72
_exptl_crystal_density_method    'in aqueous K~2~HgI~4~'
_exptl_crystal_description       'rectangular columns'
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.620
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_shift/esd_max         0.072
_cod_database_code               2003180
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C101 1 -0.0209(2) 0.3218(2) 0.18903(15) 0.0195(6)
C102 1 -0.0047(2) 0.3238(2) 0.26777(15) 0.0186(6)
C103 1 -0.0797(2) 0.3810(2) 0.2878(2) 0.0217(6)
C104 1 -0.1356(2) 0.4242(2) 0.2263(2) 0.0212(6)
C105 1 -0.0953(2) 0.3943(2) 0.16672(14) 0.0194(6)
C106 1 0.0795(2) 0.3260(2) 0.16027(14) 0.0202(6)
C107 1 0.0865(2) 0.4026(2) 0.11580(14) 0.0213(6)
C108 1 0.1888(2) 0.4388(2) 0.13535(15) 0.0212(6)
C109 1 0.2438(2) 0.3956(2) 0.1967(2) 0.0211(6)
C110 1 0.1763(2) 0.3311(2) 0.21567(15) 0.0208(6)
C111 1 0.0897(2) 0.3205(2) 0.31275(15) 0.0198(6)
C112 1 0.1817(2) 0.3241(2) 0.28647(15) 0.0197(6)
C113 1 0.2577(2) 0.3770(2) 0.3403(2) 0.0231(7)
C114 1 0.2143(2) 0.4052(2) 0.39957(15) 0.0220(6)
C115 1 0.1103(2) 0.3707(2) 0.38215(14) 0.0219(7)
C116 1 -0.0608(2) 0.4282(2) 0.3552(2) 0.0232(6)
C117 1 0.0365(2) 0.4222(2) 0.40353(15) 0.0234(7)
C118 1 0.0627(2) 0.5117(2) 0.44209(14) 0.0239(7)
C119 1 -0.0188(2) 0.5719(2) 0.4177(2) 0.0265(7)
C120 1 -0.0960(2) 0.5206(2) 0.3632(2) 0.0254(7)
C121 1 -0.1687(2) 0.5128(2) 0.2347(2) 0.0237(7)
C122 1 -0.1486(2) 0.5623(2) 0.3049(2) 0.0266(7)
C123 1 -0.1267(2) 0.6570(2) 0.2974(2) 0.0257(7)
C124 1 -0.1341(2) 0.6664(2) 0.2227(2) 0.0252(7)
C125 1 -0.1602(2) 0.5765(2) 0.1841(2) 0.0242(7)
C126 1 -0.0847(2) 0.4554(2) 0.11914(14) 0.0209(6)
C127 1 -0.1179(2) 0.5488(2) 0.12805(15) 0.0223(7)
C128 1 -0.0475(2) 0.6098(2) 0.10815(14) 0.0228(7)
C129 1 0.0302(2) 0.5560(2) 0.08721(14) 0.0228(7)
C130 1 0.0077(2) 0.4602(2) 0.09346(14) 0.0222(7)
C131 1 0.2722(2) 0.7214(2) 0.2575(2) 0.0256(7)
C132 1 0.3277(2) 0.6784(2) 0.3193(2) 0.0256(7)
C133 1 0.2841(2) 0.7065(2) 0.3781(2) 0.0250(7)
C134 1 0.2022(2) 0.7669(2) 0.3531(2) 0.0253(7)
C135 1 0.1945(2) 0.7762(2) 0.2788(2) 0.0254(7)
C136 1 0.2527(2) 0.6742(2) 0.1907(2) 0.0252(7)
C137 1 0.1546(2) 0.6791(2) 0.14201(15) 0.0237(7)
C138 1 0.1287(2) 0.5899(2) 0.10315(14) 0.0236(7)
C139 1 0.2105(2) 0.5305(2) 0.12827(15) 0.0232(7)
C140 1 0.2883(2) 0.5818(2) 0.1823(2) 0.0236(7)
C141 1 0.3611(2) 0.5895(2) 0.3106(2) 0.0260(7)
C142 1 0.3403(2) 0.5401(2) 0.2409(2) 0.0243(7)
C143 1 0.3179(2) 0.4449(2) 0.2481(2) 0.0239(7)
C144 1 0.3256(2) 0.4355(2) 0.3219(2) 0.0240(7)
C145 1 0.3515(2) 0.5246(2) 0.3612(2) 0.0246(7)
C146 1 0.2754(2) 0.6441(2) 0.4263(2) 0.0256(7)
C147 1 0.3094(2) 0.5516(2) 0.4173(2) 0.0240(7)
C148 1 0.2393(2) 0.4907(2) 0.43706(14) 0.0244(7)
C149 1 0.1620(2) 0.5449(2) 0.45899(14) 0.0246(7)
C150 1 0.1844(2) 0.6402(2) 0.45216(15) 0.0268(7)
C151 1 0.1151(2) 0.7631(2) 0.3777(2) 0.0259(7)
C152 1 0.1056(2) 0.6985(2) 0.4283(2) 0.0263(7)
C153 1 0.0019(2) 0.6636(2) 0.4111(2) 0.0254(7)
C154 1 -0.0530(2) 0.7068(2) 0.3495(2) 0.0260(7)
C155 1 0.0167(2) 0.7684(2) 0.3291(2) 0.0254(7)
C156 1 0.1005(2) 0.7813(2) 0.2321(2) 0.0251(7)
C157 1 0.0095(2) 0.7772(2) 0.2578(2) 0.0253(7)
C158 1 -0.0675(2) 0.7251(2) 0.2036(2) 0.0254(7)
C159 1 -0.0236(2) 0.6962(2) 0.1446(2) 0.0242(7)
C160 1 0.0808(2) 0.7311(2) 0.1625(2) 0.0256(7)
C161 1 0.0048(2) 0.2461(2) 0.13905(15) 0.0217(6)
C162 1 -0.0609(2) 0.2374(2) 0.0633(2) 0.0246(7)
C163 1 -0.2250(3) 0.1926(3) -0.0061(2) 0.0449(10)
H171 1 -0.1899(31) 0.1825(28) -0.0429(22) 0.066(13)
H172 1 -0.2579(29) 0.1304(27) 0.0001(20) 0.058(12)
C164 1 -0.2879(3) 0.2739(4) -0.0148(2) 0.0524(11)
H173 1 -0.3480(27) 0.2788(23) -0.0617(20) 0.045(10)
H174 1 -0.3219(45) 0.2944(39) 0.0156(32) 0.117(23)
H175 1 -0.2529(32) 0.3326(30) -0.0093(21) 0.061(13)
C165 1 0.0366(2) 0.1550(2) 0.1667(2) 0.0270(7)
C166 1 0.0631(4) 0.0001(2) 0.1292(2) 0.085(2)
H176 1 0.1266(4) -0.0161(2) 0.1182(2) 0.102
H177 1 0.0694(4) -0.0059(2) 0.1791(2) 0.102
C167 1 -0.0137(5) -0.0572(3) 0.0887(3) 0.106(2)
H178 1 0.0052(15) -0.1196(3) 0.0931(19) 0.159
H179 1 -0.0258(23) -0.0448(22) 0.0400(4) 0.159
H180 1 -0.0740(10) -0.0471(22) 0.1049(15) 0.159
O11 1 -0.0343(2) 0.2601(2) 0.01307(11) 0.0345(5)
O12 1 -0.1513(2) 0.2022(2) 0.06239(11) 0.0388(6)
O13 1 0.0572(2) 0.13985(15) 0.22694(12) 0.0475(7)
O14 1 0.0397(3) 0.0948(2) 0.11355(13) 0.0674(10)
C201 1 -0.4660(2) -0.1738(2) 0.15826(14) 0.0208(6)
C202 1 -0.5295(2) -0.1686(2) 0.21018(15) 0.0201(6)
C203 1 -0.6081(2) -0.1040(2) 0.1878(2) 0.0224(7)
C204 1 -0.5887(2) -0.0605(2) 0.12837(15) 0.0229(7)
C205 1 -0.4984(2) -0.0970(2) 0.11285(14) 0.0222(6)
C206 1 -0.3467(2) -0.1785(2) 0.19128(15) 0.0208(6)
C207 1 -0.2828(2) -0.1062(2) 0.1724(2) 0.0219(6)
C208 1 -0.2046(2) -0.0764(2) 0.2348(2) 0.0227(6)
C209 1 -0.2245(2) -0.1200(2) 0.2942(2) 0.0236(7)
C210 1 -0.3149(2) -0.1770(2) 0.27067(15) 0.0201(6)
C211 1 -0.4920(2) -0.1750(2) 0.28176(15) 0.0214(6)
C212 1 -0.3828(2) -0.1796(2) 0.31194(14) 0.0215(7)
C213 1 -0.3604(2) -0.1294(2) 0.38156(14) 0.0248(7)
C214 1 -0.4531(2) -0.0950(2) 0.39504(15) 0.0255(7)
C215 1 -0.5346(2) -0.1227(2) 0.3331(2) 0.0249(7)
C216 1 -0.6500(2) -0.0543(2) 0.2368(2) 0.0254(7)
C217 1 -0.6121(2) -0.0638(2) 0.3114(2) 0.0276(7)
C218 1 -0.6123(2) 0.0251(2) 0.3500(2) 0.0270(7)
C219 1 -0.6506(2) 0.0902(2) 0.2988(2) 0.0287(7)
C220 1 -0.6749(2) 0.0409(2) 0.2286(2) 0.0273(7)
C221 1 -0.6127(2) 0.0310(2) 0.1203(2) 0.0256(7)
C222 1 -0.6568(2) 0.0824(2) 0.1715(2) 0.0261(7)
C223 1 -0.6137(2) 0.1751(2) 0.1814(2) 0.0286(7)
C224 1 -0.5432(2) 0.1798(2) 0.1367(2) 0.0267(7)
C225 1 -0.5435(2) 0.0905(2) 0.09844(15) 0.0243(7)
C226 1 -0.4309(2) -0.0398(2) 0.09399(14) 0.0230(7)
C227 1 -0.4545(2) 0.0558(2) 0.08640(14) 0.0237(7)
C228 1 -0.3608(2) 0.1093(2) 0.11122(15) 0.0241(7)
C229 1 -0.2798(2) 0.0480(2) 0.1344(2) 0.0252(7)
C230 1 -0.3211(2) -0.0447(2) 0.12429(14) 0.0206(6)
C231 1 -0.2046(2) 0.2062(2) 0.3563(2) 0.0279(7)
C232 1 -0.2237(2) 0.1630(2) 0.4159(2) 0.0280(7)
C233 1 -0.3172(3) 0.1977(2) 0.4291(2) 0.0285(7)
C234 1 -0.3562(3) 0.2629(2) 0.3774(2) 0.0278(7)
C235 1 -0.2862(2) 0.2679(2) 0.3325(2) 0.0286(7)
C236 1 -0.1629(2) 0.1562(2) 0.3070(2) 0.0289(7)
C237 1 -0.2014(2) 0.1656(2) 0.2315(2) 0.0283(7)
C238 1 -0.2014(2) 0.0757(2) 0.1933(2) 0.0260(7)
C239 1 -0.1633(2) 0.0122(2) 0.2449(2) 0.0268(7)
C240 1 -0.1393(2) 0.0614(2) 0.3148(2) 0.0277(7)
C241 1 -0.2013(2) 0.0710(2) 0.4235(2) 0.0274(7)
C242 1 -0.1578(2) 0.0199(2) 0.3720(2) 0.0274(7)
C243 1 -0.2009(2) -0.0723(2) 0.3617(2) 0.0261(7)
C244 1 -0.2708(2) -0.0782(2) 0.40618(15) 0.0250(7)
C245 1 -0.2710(2) 0.0111(2) 0.44458(15) 0.0278(7)
C246 1 -0.3839(3) 0.1400(2) 0.44958(15) 0.0301(8)
C247 1 -0.3595(3) 0.0447(2) 0.45778(15) 0.0282(7)
C248 1 -0.4528(2) -0.0098(2) 0.43225(15) 0.0267(7)
C249 1 -0.5346(2) 0.0521(2) 0.4086(2) 0.0277(7)
C250 1 -0.4922(2) 0.1444(2) 0.4196(2) 0.0277(7)
C251 1 -0.4590(3) 0.2672(2) 0.3489(2) 0.0287(7)
C252 1 -0.5293(2) 0.2070(2) 0.3700(2) 0.0290(7)
C253 1 -0.6097(2) 0.1791(2) 0.3085(2) 0.0283(7)
C254 1 -0.5905(2) 0.2218(2) 0.2488(2) 0.0289(7)
C255 1 -0.4974(2) 0.2767(2) 0.2737(2) 0.0279(7)
C256 1 -0.3224(2) 0.2768(2) 0.2603(2) 0.0270(7)
C257 1 -0.4298(3) 0.2812(2) 0.2307(2) 0.0277(7)
C258 1 -0.4532(3) 0.2310(2) 0.1608(2) 0.0275(7)
C259 1 -0.3609(2) 0.1958(2) 0.1471(2) 0.0257(7)
C260 1 -0.2794(2) 0.2243(2) 0.2090(2) 0.0275(7)
C261 1 -0.4063(2) -0.2541(2) 0.13936(15) 0.0241(7)
C262 1 -0.3903(2) -0.2627(2) 0.0649(2) 0.0260(7)
C263 1 -0.2738(3) -0.3046(3) -0.0035(2) 0.0476(11)
H271 1 -0.3434(32) -0.3150(27) -0.0416(21) 0.064(13)
H272 1 -0.2278(29) -0.3583(26) 0.0004(19) 0.056(11)
C264 1 -0.2198(4) -0.2203(4) -0.0145(2) 0.0569(12)
H273 1 -0.2025(23) -0.2172(21) -0.0646(17) 0.030(8)
H274 1 -0.1588(35) -0.2054(29) 0.0184(24) 0.070(14)
H275 1 -0.2563(39) -0.1643(35) -0.0218(26) 0.094(18)
C265 1 -0.4236(3) -0.3452(2) 0.1664(2) 0.0282(7)
C266 1 -0.4639(5) -0.5029(2) 0.1290(3) 0.098(2)
H276 1 -0.4335(5) -0.5103(2) 0.1785(3) 0.117
H277 1 -0.5356(5) -0.5177(2) 0.1194(3) 0.117
C267 1 -0.4191(5) -0.5601(3) 0.0855(3) 0.093(2)
H278 1 -0.4261(27) -0.6224(4) 0.0955(15) 0.140
H279 1 -0.3488(8) -0.5434(18) 0.0943(15) 0.140
H280 1 -0.4516(20) -0.5540(21) 0.0368(3) 0.140
O21 1 -0.4530(2) -0.2442(2) 0.01329(11) 0.0371(6)
O22 1 -0.2993(2) -0.2931(2) 0.06487(11) 0.0414(6)
O23 1 -0.4161(2) -0.3586(2) 0.22603(13) 0.0583(8)
O24 1 -0.4477(3) -0.4081(2) 0.11365(13) 0.0778(11)
Cl11 1 0.23956(7) 0.16721(5) 0.42762(4) 0.0351(2)
Cl12 1 0.05230(7) 0.14908(8) 0.46774(5) 0.0526(3)
Cl13 1 0.11899(8) -0.00036(6) 0.38398(6) 0.0578(3)
C1 1 0.1168(3) 0.1190(2) 0.4016(2) 0.0324(8)
H1 1 0.0877(24) 0.1427(21) 0.3617(17) 0.031(9)
Cl21 1 -0.25251(6) -0.33583(5) 0.42978(4) 0.0329(2)
Cl22 1 -0.38478(8) -0.49729(6) 0.38741(5) 0.0478(2)
Cl23 1 -0.44317(7) -0.33913(7) 0.46707(5) 0.0475(2)
C2 1 -0.3783(3) -0.3767(2) 0.4026(2) 0.0298(7)
H2 1 -0.4105(23) -0.3553(20) 0.3583(16) 0.027(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006
Cl Cl 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1484 0.1
