data_2006446 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1293 _journal_page_last 1295 _publ_section_title ; 4,12,16,24-Tetrahydroxycalix[4]arene--Methanol (1/2) ; loop_ _publ_author_name 'B\"ohmer, Volker' 'Ferguson, George' 'Frings, Michael' _chemical_formula_moiety 'C28 H24 O4, 2C H4 O' _chemical_formula_sum 'C30 H32 O6' _chemical_formula_weight 488.56 _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 8.1949(8) _cell_length_b 13.7540(7) _cell_length_c 11.350(2) _cell_angle_alpha 90.220(7) _cell_angle_beta 93.333(9) _cell_angle_gamma 90.082(7) _cell_volume 1277.1(2) _cell_formula_units_Z 2 _cell_measurement_temperature 294.0(10) _exptl_crystal_density_diffrn 1.271 _diffrn_ambient_temperature 294.0(10) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol O1 .2478(2) .83292(11) .24419(15) .0632(5) Uani d . 1 . O O2 .5341(2) .82224(10) .1313(2) .0621(5) Uani d . 1 . O O3 .6225(3) 1.52340(13) .1763(2) .0867(6) Uani d . 1 . O O4 .3612(2) 1.51485(11) .3075(2) .0697(5) Uani d . 1 . O C1 .3733(2) 1.00869(14) .1546(2) .0388(4) Uani d . 1 . C C2 .9395(3) 1.1579(2) .1541(2) .0613(6) Uani d . 1 . C C3 .6623(3) 1.4149(2) .3879(2) .0546(6) Uani d . 1 . C C4 .3003(3) 1.1597(2) .5541(2) .0579(6) Uani d . 1 . C C11 .2572(2) .91194(14) .3202(2) .0453(5) Uani d . 1 . C C12 .3174(2) .99859(13) .2789(2) .0378(4) Uani d . 1 . C C13 .3291(2) 1.07724(14) .3560(2) .0414(5) Uani d . 1 . C C14 .2812(2) 1.07320(15) .4709(2) .0447(5) Uani d . 1 . C C15 .2184(3) .9853(2) .5085(2) .0552(6) Uani d . 1 . C C16 .2051(3) .9059(2) .4342(2) .0561(6) Uani d . 1 . C C21 .6271(2) .90594(14) .1381(2) .0421(5) Uani d . 1 . C C22 .5556(2) .99656(13) .1479(2) .0369(4) Uani d . 1 . C C23 .6582(2) 1.07758(14) .1527(2) .0408(5) Uani d . 1 . C C24 .8265(2) 1.07032(14) .1478(2) .0433(5) Uani d . 1 . C C25 .8927(2) .9779(2) .1382(2) .0475(5) Uani d . 1 . C C26 .7956(3) .8970(2) .1335(2) .0481(5) Uani d . 1 . C C31 .7017(3) 1.4356(2) .1690(2) .0593(6) Uani d . 1 . C C32 .7221(2) 1.3802(2) .2709(2) .0487(5) Uani d . 1 . C C33 .7991(2) 1.2911(2) .2626(2) .0484(5) Uani d . 1 . C C34 .8569(2) 1.2556(2) .1579(2) .0517(6) Uani d . 1 . C C35 .8344(3) 1.3133(2) .0595(2) .0666(7) Uani d . 1 . C C36 .7585(3) 1.4025(2) .0638(2) .0715(7) Uani d . 1 . C C41 .3520(3) 1.4291(2) .3694(2) .0507(5) Uani d . 1 . C C42 .4917(3) 1.3796(2) .4106(2) .0476(5) Uani d . 1 . C C43 .4697(3) 1.2939(2) .4726(2) .0506(5) Uani d . 1 . C C44 .3175(3) 1.2558(2) .4939(2) .0500(5) Uani d . 1 . C C45 .1823(3) 1.3083(2) .4514(2) .0562(6) Uani d . 1 . C C46 .1985(3) 1.3931(2) .3900(2) .0587(6) Uani d . 1 . C O5 .1389(2) 1.66123(13) .3178(2) .0809(6) Uani d . 1 . O C5 -.0133(3) 1.6308(2) .2658(3) .0833(8) Uani d . 1 . C O6 .6754(3) 1.66694(14) .0324(2) .0880(6) Uani d . 1 . O C6 .6924(4) 1.6731(2) -.0880(3) .0838(8) Uani d . 1 . C H1 .2140 .7854 .2789 .095 Uiso calc R 1 . H H2 .4474 .8317 .1621 .093 Uiso calc R 1 . H H3 .6510 1.5594 .1238 .130 Uiso calc R 1 . H H4 .4470 1.5164 .2738 .105 Uiso calc R 1 . H H1A .3178 .96030 .1044 .047 Uiso calc R 1 . H H1B .3419 1.07232 .1246 .047 Uiso calc R 1 . H H2A 1.0128 1.1518 .2238 .074 Uiso calc R 1 . H H2B 1.0057 1.1563 .0860 .074 Uiso calc R 1 . H H3A .7374 1.3925 .4512 .065 Uiso calc R 1 . H H3B .6632 1.4855 .3894 .065 Uiso calc R 1 . H H4A .2059 1.1624 .6018 .070 Uiso calc R 1 . H H4B .3959 1.1494 .6071 .070 Uiso calc R 1 . H H13 .3710 1.13543 .3291 .050 Uiso calc R 1 . H H15 .1848 .9801 .5851 .066 Uiso calc R 1 . H H16 .1610 .8481 .4604 .067 Uiso calc R 1 . H H23 .6120 1.13893 .1594 .049 Uiso calc R 1 . H H25 1.0052 .9710 .1350 .057 Uiso calc R 1 . H H26 .8423 .8358 .1272 .058 Uiso calc R 1 . H H33 .8128 1.2533 .3301 .058 Uiso calc R 1 . H H35 .8715 1.2914 -.0118 .080 Uiso calc R 1 . H H36 .7454 1.4402 -.0039 .086 Uiso calc R 1 . H H43 .5621 1.2605 .5014 .061 Uiso calc R 1 . H H45 .0782 1.2855 .4650 .067 Uiso calc R 1 . H H46 .1058 1.4266 .3621 .070 Uiso calc R 1 . H H5 .2095 1.6219 .3021 .121 Uiso calc R 1 . H H5A -.0616 1.5842 .3160 .125 Uiso calc R 1 . H H5B .0025 1.6017 .1904 .125 Uiso calc R 1 . H H5C -.0844 1.6860 .2557 .125 Uiso calc R 1 . H H6 .6183 1.7119 .0537 .132 Uiso calc R 1 . H H6A .5863 1.6770 -.1282 .126 Uiso calc R 1 . H H6B .7482 1.6165 -.1144 .126 Uiso calc R 1 . H H6C .7545 1.7302 -.1047 .126 Uiso calc R 1 . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 .0692(11) .0432(8) .0797(12) -.0091(7) .0248(9) -.0048(8) O2 .0634(10) .0439(9) .0814(12) -.0057(7) .0247(9) -.0067(8) O3 .0961(14) .0582(11) .110(2) .0174(10) .0429(12) .0233(10) O4 .0708(11) .0532(10) .0871(13) .0051(8) .0203(9) .0048(9) C1 .0398(10) .0410(10) .0355(11) .0014(8) .0018(8) .0019(8) C2 .0423(12) .0597(14) .084(2) -.0052(10) .0188(12) -.0131(12) C3 .0525(13) .0549(13) .0562(14) -.0067(10) .0041(11) -.0130(11) C4 .067(2) .069(2) .0388(12) .0013(12) .0117(11) .0001(11) C11 .0389(11) .0429(11) .0549(13) .0022(8) .0107(9) .0043(10) C12 .0306(9) .0420(11) .0412(11) .0026(8) .0036(8) .0036(9) C13 .0398(11) .0433(11) .0416(11) .0000(8) .0060(9) .0090(9) C14 .0444(11) .0529(12) .0373(11) .0055(9) .0060(9) .0038(9) C15 .0589(14) .0610(15) .0476(13) .0090(11) .0192(11) .0130(11) C16 .0552(13) .0500(13) .065(2) .0036(10) .0217(11) .0197(11) C21 .0465(11) .0440(11) .0367(11) .0018(9) .0084(9) .0018(8) C22 .0405(10) .0413(10) .0292(10) .0033(8) .0055(8) .0001(8) C23 .0410(11) .0409(11) .0413(11) .0048(8) .0083(9) .0000(9) C24 .0403(11) .0513(12) .0387(11) .0030(9) .0065(9) -.0039(9) C25 .0371(11) .0627(14) .0432(12) .0090(10) .0072(9) .0013(10) C26 .0500(12) .0465(12) .0487(13) .0115(10) .0099(10) .0044(9) C31 .0555(14) .0496(13) .074(2) -.0020(10) .0183(12) .0031(12) C32 .0387(11) .0501(12) .0578(14) -.0103(9) .0062(10) -.0092(11) C33 .0403(11) .0517(12) .0535(13) -.0066(9) .0062(10) -.0027(10) C34 .0378(11) .0525(13) .066(2) -.0105(9) .0143(10) -.0078(11) C35 .066(2) .073(2) .063(2) -.0042(13) .0274(13) -.0056(13) C36 .079(2) .075(2) .064(2) .0075(14) .0255(14) .0132(13) C41 .0544(13) .0450(12) .0535(13) .0016(10) .0111(10) -.0108(10) C42 .0484(12) .0526(13) .0421(12) -.0020(10) .0064(9) -.0149(10) C43 .0513(13) .0607(14) .0397(12) .0046(10) .0031(9) -.0104(10) C44 .0567(14) .0576(13) .0363(11) -.0004(10) .0084(10) -.0096(10) C45 .0489(13) .0615(15) .0590(15) -.0039(11) .0105(11) -.0079(12) C46 .0491(13) .0586(14) .069(2) .0078(11) .0069(11) -.0037(12) O5 .0645(12) .0636(11) .115(2) -.0046(9) .0086(11) .0114(11) C5 .072(2) .078(2) .100(2) -.0039(14) .002(2) .007(2) O6 .124(2) .0696(13) .0726(13) .0231(11) .0265(12) .0018(10) C6 .093(2) .088(2) .071(2) -.012(2) .012(2) -.006(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C11 . 1.385(2) YES O2 C21 . 1.379(2) YES O3 C31 . 1.376(3) YES O4 C41 . 1.380(3) YES C1 C12 . 1.514(3) NO C1 C22 . 1.510(3) NO C2 C24 . 1.517(3) NO C2 C34 . 1.507(3) NO C3 C32 . 1.518(3) NO C3 C42 . 1.515(3) NO C4 C14 . 1.518(3) NO C4 C44 . 1.501(3) NO C11 C12 . 1.383(3) NO C11 C16 . 1.388(3) NO C12 C13 . 1.388(3) NO C13 C14 . 1.385(3) NO C14 C15 . 1.391(3) NO C15 C16 . 1.378(3) NO C21 C22 . 1.385(3) NO C21 C26 . 1.390(3) NO C22 C23 . 1.394(3) NO C23 C24 . 1.387(3) NO C24 C25 . 1.389(3) NO C25 C26 . 1.366(3) NO C31 C32 . 1.389(3) NO C31 C36 . 1.383(3) NO C32 C33 . 1.385(3) NO C33 C34 . 1.392(3) NO C34 C35 . 1.376(3) NO C35 C36 . 1.379(3) NO C41 C42 . 1.390(3) NO C41 C46 . 1.384(3) NO C42 C43 . 1.392(3) NO C43 C44 . 1.387(3) NO C44 C45 . 1.387(3) NO C45 C46 . 1.371(3) NO O5 C5 . 1.410(3) NO O6 C6 . 1.385(3) NO