data_4000135 _journal_name_full 'Chemistry of Materials' _journal_year 2002 loop_ _publ_author_name 'Homayoun Nozary' 'Claude Piguet' 'Jean-Pierre Rivera' 'Paul Tissot' 'Pierre-Yves Morgantini' 'Jacques Weber' 'Bernardinelli, G\'erald' 'Jean-Claude G. Bnzli' 'Robert Deschenaux' 'Bertrand Donnio' 'Daniel Guillon' _publ_section_title ; Aromatic Bent-Core Liquid Crystals: an Opportunity for Introducing Terdentate Binding Units into Mesophases ; _chemical_formula_moiety 'C63 H61 N5 O10' _chemical_formula_sum 'C63 H61 N5 O10' _chemical_formula_weight 1048.3 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz '+x,+y,+z' '-x,-y,-z' _cell_length_a 9.7295(6) _cell_length_b 13.7023(10) _cell_length_c 20.9998(14) _cell_angle_alpha 102.886(8) _cell_angle_beta 99.294(7) _cell_angle_gamma 90.223(8) _cell_volume 2691.0(4) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.294 _exptl_crystal_density_meas not_measured _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 7665 _cell_measurement_theta_min 4.3 _cell_measurement_theta_max 26 _cell_measurement_temperature 200 _exptl_absorpt_coefficient_mu .09 _exptl_crystal_description 'needle' _exptl_crystal_size_max .29 _exptl_crystal_size_mid .26 _exptl_crystal_size_min .08 _exptl_crystal_colour colorless _diffrn_measurement_device_type 'Stoe Ipds' _diffrn_measurement_method \f _diffrn_detector_area_resol_mean 6 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'XRED; Stoe & Cie, 1999' _exptl_absorpt_correction_T_min .9718 _exptl_absorpt_correction_T_max .9935 _diffrn_reflns_number .214660+05 _reflns_number_total 9820 _reflns_number_gt 5287 _reflns_threshold_expression 'refl observed if Fo > 4.0 \s(Fo)' _diffrn_reflns_theta_max 26. _diffrn_reflns_av_R_equivalents .044 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .053 _refine_ls_wR_factor_ref .056 _refine_ls_goodness_of_fit_ref 2.016 _refine_ls_number_reflns 5436 _refine_ls_number_parameters 752 _refine_ls_weighting_scheme calc _refine_ls_weighting_details '\w=1/[\s^2^(Fo)+0.0002(Fo^2^)]' _refine_ls_hydrogen_treatment calculated _refine_ls_shift/su_max .017 _refine_diff_density_max .36 _refine_diff_density_min -.444 _refine_ls_extinction_method none _publ_section_exptl_refinement ; The hexyl chain C54-C59 is disordered and refined with two atomic sites and population parameters of 0.5 for each carbons atoms. Only the disordered C58 carbon atom has been refined with an isotropic displacement parameter. ; loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .002 .002 H Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 0 0 N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .004 .003 O Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .008 .006 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type O1 .7491(3) .54600(17) .31915(12) .0554(13) 1.00000 Uani O2 .8089(4) .3944(3) .26954(16) .0884(19) 1.00000 Uani O3 1.3043(3) .65975(17) .22525(11) .0539(13) 1.00000 Uani O4 1.2035(3) .6605(3) .12093(14) .0706(16) 1.00000 Uani O5 1.8137(3) .83397(19) .12948(13) .0607(14) 1.00000 Uani O6 -.3352(3) -.04995(18) .63717(12) .0594(14) 1.00000 Uani O7 -.3397(3) .09231(19) .71477(12) .0627(15) 1.00000 Uani O8 -.8034(3) -.16613(18) .79007(12) .0581(14) 1.00000 Uani O9 -.9639(3) -.1504(3) .70350(15) .0806(18) 1.00000 Uani O10 -1.3361(4) -.2892(3) .89254(14) .0859(19) 1.00000 Uani N1 .2764(3) .2566(2) .51880(13) .0445(14) 1.00000 Uani N2 .5702(3) .3717(3) .47060(14) .0489(16) 1.00000 Uani N3 .3478(3) .3725(2) .42010(13) .0447(15) 1.00000 Uani N4 .0957(3) .1252(3) .61676(13) .0501(15) 1.00000 Uani N5 .0045(3) .14538(19) .51522(13) .0443(15) 1.00000 Uani C1 .4060(4) .2922(3) .52069(16) .0438(18) 1.00000 Uani C2 .5187(4) .2797(3) .56793(17) .0506(19) 1.00000 Uani C3 .4973(4) .2289(3) .61594(18) .056(2) 1.00000 Uani C4 .3642(4) .1910(3) .61413(17) .0512(19) 1.00000 Uani C5 .2570(4) .2055(3) .56504(16) .0439(17) 1.00000 Uani C6 .4390(4) .3460(3) .47022(16) .0445(18) 1.00000 Uani C7 .5664(4) .4180(3) .41849(16) .0457(18) 1.00000 Uani C8 .6767(4) .4599(3) .39605(17) .0500(18) 1.00000 Uani C9 .6417(4) .4999(3) .34180(18) .051(2) 1.00000 Uani C10 .5051(5) .5005(3) .30897(18) .055(3) 1.00000 Uani C11 .3953(4) .4599(3) .33061(18) .055(2) 1.00000 Uani C12 .4306(4) .4190(3) .38625(17) .0455(18) 1.00000 Uani C13 .8316(4) .4828(3) .28416(18) .054(2) 1.00000 Uani C14 .9498(4) .5351(3) .26837(16) .0465(18) 1.00000 Uani C15 1.0239(4) .4792(3) .22187(18) .0531(19) 1.00000 Uani C16 1.1387(4) .5212(3) .20512(17) .0522(19) 1.00000 Uani C17 1.1811(4) .6184(3) .23670(16) .0460(18) 1.00000 Uani C18 1.1104(4) .6761(3) .28295(18) .0525(19) 1.00000 Uani C19 .9928(4) .6340(3) .29825(17) .0511(19) 1.00000 Uani C20 1.3049(5) .6756(3) .16314(19) .051(2) 1.00000 Uani C21 1.4438(4) .7129(3) .15658(17) .0474(18) 1.00000 Uani C22 1.5613(4) .7150(3) .20396(17) .0520(19) 1.00000 Uani C23 1.6884(4) .7525(3) .19636(18) .057(2) 1.00000 Uani C24 1.6968(4) .7897(3) .14038(18) .0510(19) 1.00000 Uani C25 1.5797(5) .7864(3) .09213(18) .055(2) 1.00000 Uani C26 1.4544(4) .7484(3) .09999(17) .0515(19) 1.00000 Uani C27 1.9417(5) .8353(4) .17522(19) .067(3) 1.00000 Uani C28 2.0436(5) .9069(4) .1599(3) .076(3) 1.00000 Uani C29 2.0720(5) .8839(3) .0901(2) .066(3) 1.00000 Uani C30 2.1790(5) .9575(4) .0800(3) .069(3) 1.00000 Uani C31 2.2086(6) .9395(4) .0108(3) .090(3) 1.00000 Uani C32 2.3089(7) 1.0153(6) .0007(3) .122(5) 1.00000 Uani C33 .1175(4) .1605(3) .56530(17) .0444(18) 1.00000 Uani C34 -.0389(4) .0844(3) .59975(16) .0457(18) 1.00000 Uani C35 -.1154(4) .0358(3) .63564(17) .0515(19) 1.00000 Uani C36 -.2475(4) .0020(3) .60535(18) .0517(19) 1.00000 Uani C37 -.3061(4) .0121(3) .54252(19) .056(2) 1.00000 Uani C38 -.2321(4) .0602(3) .50662(17) .0540(19) 1.00000 Uani C39 -.0981(4) .0967(3) .53682(17) .0453(18) 1.00000 Uani C40 -.3809(4) .0069(3) .69028(17) .0491(19) 1.00000 Uani C41 -.4888(4) -.0459(3) .71441(17) .0500(19) 1.00000 Uani C42 -.5342(5) .0058(3) .77147(19) .059(2) 1.00000 Uani C43 -.6397(5) -.0355(3) .79509(19) .061(3) 1.00000 Uani C44 -.6985(4) -.1282(3) .76203(18) .053(2) 1.00000 Uani C45 -.6525(4) -.1838(3) .70650(18) .059(2) 1.00000 Uani C46 -.5465(4) -.1412(3) .68204(18) .060(3) 1.00000 Uani C47 -.9368(5) -.1704(3) .7568(2) .056(3) 1.00000 Uani C48 -1.0400(5) -.1989(3) .79436(17) .051(2) 1.00000 Uani C49 -1.1801(5) -.2028(3) .76653(18) .060(3) 1.00000 Uani C50 -1.2821(5) -.2318(4) .7983(2) .068(3) 1.00000 Uani C51 -1.2440(5) -.2577(3) .8584(2) .063(3) 1.00000 Uani C52 -1.1044(5) -.2520(3) .88854(19) .062(3) 1.00000 Uani C53 -1.0026(4) -.2227(3) .85591(18) .055(2) 1.00000 Uani C54 -1.4904(14) -.2800(10) .8598(8) .069(7) .50000 Uani C55 -1.5853(10) -.3245(9) .9002(5) .080(7) .50000 Uani C56 -1.5588(16) -.4333(9) .8983(6) .082(8) .50000 Uani C57 -1.6312(14) -.4908(8) .9444(6) .084(7) .50000 Uani C58 -1.771(2) -.5058(17) .9248(10) .128(8) .50000 Uiso C59 -1.8289(16) -.5651(15) .9669(11) .105(11) .50000 Uani C54' -1.4688(17) -.3248(11) .8696(8) .091(9) .50000 Uani C55' -1.5131(12) -.3851(12) .9154(5) .086(8) .50000 Uani C56' -1.6629(12) -.4225(9) .8955(6) .090(7) .50000 Uani C57' -1.7041(14) -.4832(17) .9420(7) .187(16) .50000 Uani C58' -1.837(3) -.5312(13) .9268(7) .169(16) .50000 Uani C59' -1.8713(13) -.5862(14) .9760(9) .076(8) .50000 Uani C60 .1946(4) .3664(3) .40496(18) .055(2) 1.00000 Uani C61 .1333(5) .4676(4) .4252(3) .071(3) 1.00000 Uani C62 -.0182(4) .1749(3) .45121(16) .0486(18) 1.00000 Uani C63 -.0889(5) .2744(3) .4572(2) .065(3) 1.00000 Uani H2 .62224 .30961 .56724 .05000 1.00000 Uiso H3 .58313 .21891 .65398 .05000 1.00000 Uiso H4 .34368 .15017 .65083 .05000 1.00000 Uiso H8 .78426 .46054 .42068 .05000 1.00000 Uiso H10 .48452 .53314 .26572 .05000 1.00000 Uiso H11 .28770 .45982 .30584 .05000 1.00000 Uiso H15 .99073 .40165 .19852 .05000 1.00000 Uiso H16 1.19442 .47836 .16775 .05000 1.00000 Uiso H18 1.14620 .75291 .30699 .05000 1.00000 Uiso H19 .93432 .67862 .33369 .05000 1.00000 Uiso H22 1.55342 .68677 .24787 .05000 1.00000 Uiso H23 1.78072 .75296 .23360 .05000 1.00000 Uiso H25 1.58734 .81400 .04799 .05000 1.00000 Uiso H26 1.36292 .74594 .06206 .05000 1.00000 Uiso H271 1.92325 .86101 .22599 .05000 1.00000 Uiso H272 1.98268 .76043 .16880 .05000 1.00000 Uiso H281 2.00212 .98148 .16983 .05000 1.00000 Uiso H282 2.14220 .90639 .19276 .05000 1.00000 Uiso H291 2.11119 .80853 .07887 .05000 1.00000 Uiso H292 1.97514 .88720 .05663 .05000 1.00000 Uiso H301 2.14054 1.03271 .09303 .05000 1.00000 Uiso H302 2.27616 .95234 .11299 .05000 1.00000 Uiso H311 2.25189 .86570 -.00150 .05000 1.00000 Uiso H312 2.11074 .94111 -.02256 .05000 1.00000 Uiso H321 2.26564 1.08897 .01294 .05000 1.00000 Uiso H322 2.40679 1.01356 .03400 .05000 1.00000 Uiso H323 2.33050 1.00209 -.04981 .05000 1.00000 Uiso H35 -.07204 .02548 .68484 .05000 1.00000 Uiso H37 -.41158 -.01790 .52126 .05000 1.00000 Uiso H38 -.27642 .06918 .45726 .05000 1.00000 Uiso H42 -.48662 .07887 .79763 .05000 1.00000 Uiso H43 -.67624 .00504 .83966 .05000 1.00000 Uiso H45 -.69731 -.25857 .68249 .05000 1.00000 Uiso H46 -.50914 -.18231 .63785 .05000 1.00000 Uiso H49 -1.21021 -.18260 .71898 .05000 1.00000 Uiso H50 -1.39155 -.23440 .77601 .05000 1.00000 Uiso H52 -1.07543 -.27005 .93683 .05000 1.00000 Uiso H53 -.89312 -.21860 .87857 .05000 1.00000 Uiso H541 -1.51258 -.20149 .86160 .05000 .50000 Uiso H542 -1.50835 -.32197 .80839 .05000 .50000 Uiso H551 -1.56448 -.28212 .95163 .05000 .50000 Uiso H552 -1.69407 -.31756 .87954 .05000 .50000 Uiso H561 -1.59289 -.47464 .84744 .05000 .50000 Uiso H562 -1.44657 -.43907 .91175 .05000 .50000 Uiso H571 -1.58268 -.56218 .94486 .05000 .50000 Uiso H572 -1.61436 -.44443 .99534 .05000 .50000 Uiso H581 -1.82028 -.43668 .92691 .05000 .50000 Uiso H582 -1.78816 -.55150 .87330 .05000 .50000 Uiso H591 -1.77796 -.63603 .96461 .05000 .50000 Uiso H592 -1.81008 -.52121 1.01822 .05000 .50000 Uiso H593 -1.94037 -.57877 .95045 .05000 .50000 Uiso H541' -1.53713 -.26254 .86784 .05000 .50000 Uiso H542' -1.47488 -.37239 .82009 .05000 .50000 Uiso H551' -1.44350 -.44702 .90378 .05000 .50000 Uiso H552' -1.48967 -.35109 .96821 .05000 .50000 Uiso H561' -1.76277 -.41309 .86585 .05000 .50000 Uiso H562' -1.60324 -.47623 .86579 .05000 .50000 Uiso H571' -1.64546 -.52811 .97062 .05000 .50000 Uiso H572' -1.72578 -.41082 .97527 .05000 .50000 Uiso H581' -1.89833 -.46284 .93088 .05000 .50000 Uiso H582' -1.86509 -.57736 .87726 .05000 .50000 Uiso H591' -1.81099 -.65364 .97203 .05000 .50000 Uiso H592' -1.84423 -.53912 1.02565 .05000 .50000 Uiso H593' -1.98203 -.60750 .96622 .05000 .50000 Uiso H601 .16234 .33782 .35178 .05000 1.00000 Uiso H602 .15545 .31513 .43145 .05000 1.00000 Uiso H611 .16553 .49609 .47840 .05000 1.00000 Uiso H612 .17242 .51878 .39873 .05000 1.00000 Uiso H613 .01978 .46305 .41402 .05000 1.00000 Uiso H621 .08199 .18199 .43543 .05000 1.00000 Uiso H622 -.08403 .11758 .41454 .05000 1.00000 Uiso H631 -.18903 .26736 .47301 .05000 1.00000 Uiso H632 -.02301 .33177 .49390 .05000 1.00000 Uiso H633 -.10564 .29630 .40982 .05000 1.00000 Uiso