#------------------------------------------------------------------------------ #$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $ #$Revision: 20 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003597.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_2003597 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 1229 _journal_page_last 1231 _publ_section_title ; A Mesogenic Perfluorinated Compound ; _chemical_formula_moiety 'C29 H33 F7 O5' _chemical_formula_sum 'C29 H33 F7 O5' _chemical_formula_weight 594.60 loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' _symmetry_space_group_name_H-M 'P 1' _cell_length_a 30.912(7) _cell_length_b 7.719(2) _cell_length_c 6.184(6) _cell_angle_alpha 95.40(7) _cell_angle_beta 87.16(7) _cell_angle_gamma 94.85(2) _cell_volume 1462(2) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn '1.350' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _cell_measurement_reflns_used 17 _cell_measurement_theta_min 12 _cell_measurement_theta_max 19 _exptl_absorpt_coefficient_mu 0.114 _cell_measurement_temperature 293 _exptl_crystal_description prism _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.10 _exptl_crystal_colour colourless _chemical_compound_source 'crystallized from toluene' _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 5100 _reflns_number_total 3169 _reflns_number_observed 2386 _reflns_observed_criterion I>3\s(I) _diffrn_reflns_av_R_equivalents '0.016' _diffrn_reflns_theta_max 22 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_h_max 32 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 6 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs .0452 _refine_ls_wR_factor_obs .0459 _refine_ls_wR_factor_all ? _refine_ls_goodness_of_fit_obs 1.229 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 2387 _refine_ls_number_parameters 739 _refine_ls_hydrogen_treatment 'noref' _refine_ls_weighting_scheme 'w = 1/[\s^2^(F)]' _refine_ls_shift/esd_max '0.30' _refine_diff_density_max 0.20 _refine_diff_density_min -0.20 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C ? International_Tables_Vol_IV_Table_2.3.1 .017 .009 H ? International_Tables_Vol_IV_Table_2.3.1 0 0 O ? International_Tables_Vol_IV_Table_2.3.1 .047 .032 F ? International_Tables_Vol_IV_Table_2.3.1 .069 .053 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv C1 1.2494(3) 0.8429(10) 0.3677(13) 4.2(4) C2 1.2114(3) 0.7824(10) 0.4770(13) 4.3(4) C3 1.1714(3) 0.8095(11) 0.3970(13) 4.8(4) C4 1.1700(3) 0.8941(10) 0.2077(12) 4.0(4) C5 1.2078(3) 0.9521(12) 0.1018(13) 5.2(4) C6 1.2470(3) 0.9293(11) 0.1809(13) 4.5(4) C7 1.1285(3) 0.9234(11) 0.1081(14) 5.1(4) O8 1.1250(2) 1.0106(9) -0.0353(11) 7.7(4) O9 1.0940(2) 0.8314(8) 0.2039(9) 5.2(3) C10 1.0526(3) 0.8361(11) 0.1157(14) 4.9(4) C11 1.0209(3) 0.9000(13) 0.2558(14) 5.5(5) C12 0.9793(3) 0.8961(13) 0.1832(15) 6.0(5) C13 0.9708(3) 0.8351(11) -0.0296(14) 5.0(4) C14 1.0035(3) 0.7686(13) -0.1677(14) 5.8(5) C15 1.0454(3) 0.7697(13) -0.0933(14) 5.5(5) C16 0.9274(3) 0.8331(13) -0.1198(15) 5.8(5) O17 0.9184(2) 0.7886(10) -0.3045(11) 7.9(4) O18 0.8974(2) 0.8897(9) 0.0347(10) 6.8(4) C19 0.8546(3) 0.8999(14) -0.0319(17) 6.8(6) C20 0.8253(3) 0.7855(12) 0.0994(15) 5.3(5) C21 0.7773(3) 0.7919(13) 0.0526(14) 5.6(5) C22 0.7431(3) 0.6905(14) 0.1867(17) 7.0(6) O30 1.2905(2) 0.8260(7) 0.4235(8) 5.0(3) C31 1.2979(3) 0.7475(11) 0.6188(13) 5.1(4) C32 1.3461(3) 0.7815(13) 0.6495(16) 6.3(5) C33 1.3618(3) 0.7093(12) 0.8453(14) 5.7(5) C34 1.4110(3) 0.7475(13) 0.8695(17) 6.2(5) C35 1.4293(3) 0.6826(13) 1.0627(15) 6.2(5) C36 1.4776(3) 0.7221(13) 1.0813(16) 6.1(5) C37 1.4971(3) 0.6572(14) 1.2720(16) 6.6(5) C38 1.5447(3) 0.6969(14) 1.2874(16) 6.9(6) C39 1.5656(3) 0.6347(15) 1.4766(17) 7.3(6) C40 1.6123(3) 0.6745(17) 1.4911(19) 8.7(7) C41 1.6337(4) 0.6145(21) 1.6720(22) 11.2(9) F201 0.8297(2) 0.8248(7) 0.3145(8) 6.8(3) F202 0.8347(2) 0.6178(7) 0.0610(9) 6.9(3) F211 0.7679(2) 0.9609(8) 0.0892(11) 8.3(4) F212 0.7716(2) 0.7419(9) -0.1573(9) 8.4(3) F221 0.7437(2) 0.7419(12) 0.3899(10) 12.0(5) F222 0.7498(2) 0.5234(10) 0.1614(15) 12.4(5) F223 0.7047(2) 0.7049(10) 0.1208(12) 10.2(4) C51 0.2834(2) 0.3040(10) 0.9244(12) 4.0(4) C52 0.2602(3) 0.4211(10) 1.0500(13) 4.2(4) C53 0.2203(3) 0.4534(11) 0.9848(13) 4.8(4) C54 0.2034(3) 0.3761(10) 0.7920(12) 3.7(4) C55 0.2281(3) 0.2609(10) 0.6665(12) 4.3(4) C56 0.2681(3) 0.2244(11) 0.7275(12) 4.4(4) C57 0.1592(3) 0.4152(10) 0.7401(12) 4.4(4) O58 0.1397(2) 0.5298(8) 0.8276(9) 5.5(3) O59 0.1438(2) 0.3037(8) 0.5730(8) 5.3(3) C60 0.1011(3) 0.3255(12) 0.5136(14) 5.2(5) C61 0.0670(3) 0.2805(13) 0.6464(14) 5.7(5) C62 0.0255(3) 0.3041(12) 0.5853(14) 5.4(5) C63 0.0198(3) 0.3615(11) 0.3849(12) 4.4(4) C64 0.0552(3) 0.4019(12) 0.2500(14) 5.9(5) C65 0.0968(3) 0.3823(12) 0.3138(13) 5.5(5) C66 -0.0232(3) 0.3860(13) 0.3052(15) 6.0(5) O67 -0.0311(2) 0.4088(12) 0.1251(11) 9.3(5) O68 -0.0542(2) 0.3746(10) 0.4615(10) 7.7(4) C69 -0.0972(4) 0.4051(16) 0.4035(17) 7.9(6) C70 -0.1273(3) 0.3109(12) 0.5486(14) 5.8(5) C71 -0.1747(3) 0.3391(12) 0.5149(15) 6.0(5) C72 -0.2100(3) 0.2480(13) 0.6470(15) 6.3(5) O80 0.3225(2) 0.2511(7) 0.9795(8) 4.9(3) C81 0.3376(3) 0.3075(11) 1.1906(14) 4.8(4) C82 0.3766(3) 0.2064(12) 1.2252(15) 5.7(5) C83 0.3989(3) 0.2674(12) 1.4347(15) 5.5(5) C84 0.4392(3) 0.1745(13) 1.4587(15) 5.8(5) C85 0.4642(3) 0.2386(13) 1.6568(16) 6.1(5) C86 0.5060(3) 0.1479(14) 1.6710(16) 6.5(5) C87 0.5317(3) 0.2089(15) 1.8709(17) 7.2(6) C88 0.5738(3) 0.1251(15) 1.8775(19) 7.6(6) C89 0.6005(4) 0.1918(16) 2.0707(20) 8.8(7) C90 0.6422(4) 0.1078(18) 2.0771(25) 11.2(9) C91 0.6675(5) 0.1713(25) 2.2565(37) 17.6(16) F701 -0.1202(2) 0.3562(9) 0.7611(8) 8.6(4) F702 -0.1233(2) 0.1382(8) 0.5182(12) 9.3(4) F711 -0.1794(2) 0.5111(7) 0.5503(9) 7.1(3) F712 -0.1824(2) 0.2918(8) 0.3016(8) 7.5(3) F721 -0.2049(2) 0.2821(9) 0.8554(9) 9.0(4) F722 -0.2109(2) 0.0771(8) 0.6051(11) 9.7(4) F723 -0.2487(2) 0.2931(11) 0.6044(12) 10.9(5) H21 1.2126 .7226 .6290 3.0 H31 1.1417 .7603 .4809 3.0 H51 1.2051 1.0251 -.0418 3.0 H61 1.2773 .9738 .0902 3.0 H111 1.0285 .9422 .4299 3.0 H121 .9525 .9467 .2934 3.0 H141 .9972 .7173 -.3355 3.0 H151 1.0709 .7181 -.2032 3.0 H191 .8455 1.0378 -.0059 3.0 H192 .8523 .8637 -.2072 3.0 H311 1.2800 .8098 .7574 3.0 H312 1.2879 .6098 .6039 3.0 H321 1.3633 .7179 .5049 3.0 H322 1.3555 .9199 .6538 3.0 H331 1.3451 .7719 .9915 3.0 H332 1.3534 .5707 .8420 3.0 H341 1.4271 .6903 .7206 3.0 H342 1.4188 .8897 .8745 3.0 H351 1.4131 .7381 1.2120 3.0 H352 1.4217 .5391 1.0578 3.0 H361 1.4940 .6611 .9327 3.0 H362 1.4853 .8618 1.0828 3.0 H371 1.4816 .7180 1.4231 3.0 H372 1.4897 .5163 1.2740 3.0 H381 1.5604 .6360 1.1352 3.0 H382 1.5524 .8386 1.2819 3.0 H391 1.5505 .7002 1.6288 3.0 H392 1.5574 .4958 1.4841 3.0 H401 1.6288 .6089 1.3391 3.0 H402 1.6219 .8141 1.4818 3.0 H411 1.6680 .6413 1.6843 3.0 H412 1.6189 .6780 1.8325 3.0 H413 1.6258 .4728 1.6897 3.0 H521 .2725 .4848 1.2059 3.0 H531 .2003 .5454 1.0878 3.0 H551 .2155 .1973 .5142 3.0 H561 .2869 .1373 .6219 3.0 H611 .0727 .2322 .8051 3.0 H621 -.0036 .2661 .6918 3.0 H641 .0509 .4448 .0875 3.0 H651 .1253 .4126 .2085 3.0 H691 -.1021 .5487 .4249 3.0 H692 -.1027 .3660 .2308 3.0 H811 .3474 .4489 1.2068 3.0 H812 .3123 .2858 1.3195 3.0 H821 .3656 .0654 1.2187 3.0 H822 .4001 .2197 1.0860 3.0 H831 .4064 .4079 1.4480 3.0 H832 .3753 .2414 1.5760 3.0 H841 .4306 .0314 1.4609 3.0 H842 .4607 .1879 1.3119 3.0 H851 .4726 .3812 1.6594 3.0 H852 .4435 .2212 1.8068 3.0 H861 .4973 .0069 1.6736 3.0 H862 .5263 .1664 1.5251 3.0 H871 .5389 .3542 1.8736 3.0 H872 .5118 .1880 2.0183 3.0 H881 .5671 -.0170 1.8734 3.0 H882 .5940 .1478 1.7258 3.0 H891 .6064 .3351 2.0806 3.0 H892 .5819 .1626 2.2232 3.0 H901 .6395 -.0313 2.0602 3.0 H902 .6616 .1317 1.9278 3.0 H911 .7001 .1174 2.2621 3.0 H912 .6751 .3153 2.2734 3.0 H913 .6503 .1398 2.4096 3.0