#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003721.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_2003721 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1300 _journal_page_last 1302 _publ_section_title ; A Complex between Uranyl Triflate Hydrate and Benzo-15-crown-5 ; _chemical_formula_moiety '[UO2][CF3 SO3]2 [H2 O]3 ,2C14 H20 O5' _chemical_formula_sum 'C30 H46 F6 O21 S2 U' _[local]_cod_chemical_formula_sum_orig 'C30 H46 F6 O21 S2 U1' _chemical_formula_weight 1158.84 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2-y,1/2+z' '-x,-y,-z' '1/2-x,1/2+y,1/2-z' _cell_length_a 15.749(4) _cell_length_b 14.283(6) _cell_length_c 19.010(5) _cell_angle_alpha 90 _cell_angle_beta 90.35(2) _cell_angle_gamma 90 _cell_volume 4276(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.800 _exptl_crystal_density_meas ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 8 _cell_measurement_theta_max 12 _exptl_absorpt_coefficient_mu 3.79 _cell_measurement_temperature 293 _exptl_crystal_description 'irregular' _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.15 _exptl_crystal_size_rad ? _exptl_crystal_colour 'yellow-green' _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type 'empirical (Walker & Stuart, 1983)' _exptl_absorpt_correction_T_min 0.39 _exptl_absorpt_correction_T_max 0.65 _diffrn_reflns_number 4535 _reflns_number_total 3978 _reflns_number_observed 2521 _reflns_observed_criterion >3\s(I) _diffrn_reflns_av_R_equivalents 0.02 _diffrn_reflns_theta_max 20 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 60 _diffrn_standards_decay_% -2 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.040 _refine_ls_wR_factor_obs 0.050 _refine_ls_goodness_of_fit_obs 2.02 _refine_ls_number_reflns 2521 _refine_ls_number_parameters 286 _refine_ls_hydrogen_treatment 'H atoms: see text' _refine_ls_weighting_scheme '1' _refine_ls_shift/esd_max 0.01 _refine_diff_density_max 0.66 _refine_diff_density_min -0.28 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _atom_type_scat_source 'IntTabIV' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv U .22609(3) .11385(4) .28612(2) 2.21(1) S1 .0003(2) .1272(3) .3326(2) 3.47(9) S2 .2913(2) .1011(3) .4722(2) 3.02(8) F1 -.0130(7) .1062(8) .4667(5) 8.7(3) F2 -.1019(7) .198(1) .4203(6) 14.2(4) F3 .030(1) .2408(8) .4338(6) 12.2(4) F4 .1655(8) -.010(1) .4846(7) 12.8(4) F5 .1505(7) .119(1) .5378(5) 12.8(4) F6 .2315(8) .021(1) .5824(5) 13.2(4) O1 -.0174(7) .2031(8) .2871(5) 5.9(3) O2 .0898(7) .1051(7) .3396(5) 5.4(2) O3 -.0524(8) .0466(9) .3272(7) 7.9(3) O4 .2494(6) .1351(6) .4095(5) 3.8(2) O5 .3454(7) .0239(8) .4611(6) 6.3(3) O6 .3232(9) .174(1) .5136(7) 8.8(4) O7 .2346(6) -.0066(7) .2939(5) 4.4(2) O8 .2173(6) .2344(7) .2762(4) 3.9(2) O9 .1301(5) .0950(6) .1898(4) 2.8(2) O10 .2978(7) .1114(7) .1739(5) 5.0(2) O11 .3783(6) .1272(6) .3026(4) 3.5(2) O12 .4905(6) .2733(7) .2586(5) 3.8(2) O13 .4389(7) .1993(8) .1285(6) 5.9(3) O14 .4846(8) .022(1) .1757(7) 8.6(4) O15 .4769(7) -.0230(8) .3183(5) 5.4(3) O16 .5553(7) .1525(8) .3382(6) 6.3(3) O17 .2419(6) -.0271(6) .0798(5) 3.5(2) O18 .0740(6) -.0623(7) .1263(4) 3.5(2) O19 -.0076(6) .0992(7) .0818(5) 3.9(2) O20 .1092(6) .2428(7) .1041(5) 4.2(2) O21 .2366(6) .1387(6) .0326(4) 3.9(2) C1 -.024(1) .171(1) .4177(8) 5.7(4) C2 .202(1) .056(1) .5239(9) 6.0(4) C3 .450(1) .329(1) .2060(7) 5.4(4) C4 .460(1) .297(1) .1349(8) 6.1(4) C5 .501(1) .142(1) .098(1) 7.4(5) C6 .482(1) .044(1) .1066(9) 7.5(5) C7 .459(1) -.069(2) .196(1) 9.9(7) C8 .489(1) -.087(1) .266(1) 10.4(7) C9 .544(1) .001(2) .361(1) 10.5(7) C10 .585(2) .066(2) .371(1) 11.6(8) C11 .613(1) .200(1) .3011(7) 4.0(3) C12 .701(1) .190(1) .3028(8) 5.8(4) C13 .750(1) .248(1) .2629(9) 6.6(5) C14 .718(1) .318(1) .2258(8) 6.4(5) C15 .629(1) .330(1) .2227(8) 5.2(4) C16 .5782(9) .269(1) .2587(7) 3.2(3) C17 .2143(9) -.114(1) .1096(8) 4.7(4) C18 .1256(9) -.131(1) .0939(8) 5.1(4) C19 -.0108(9) -.060(1) .1009(7) 4.1(3) C20 -.049(1) .026(1) .1201(8) 5.1(4) C21 -.0318(9) .193(1) .0988(7) 4.2(4) C22 .032(1) .254(1) .0687(8) 5.3(4) C23 .181(1) .284(1) .0708(8) 5.7(4) C24 .213(1) .231(1) .0088(8) 5.5(4) C25 .2529(9) .070(1) -.0178(7) 3.4(3) C26 .267(1) .086(1) -.0872(8) 4.6(4) C27 .282(1) .008(1) -.1307(8) 5.2(4) C28 .282(1) -.077(1) -.1076(8) 5.1(4) C29 .2690(9) -.092(1) -.0365(7) 4.0(3) C30 .2542(8) -.019(1) .0076(7) 2.9(3) H31 .472 .391 .209 6.0 H32 .391 .331 .216 6.0 H41 .423 .332 .105 6.0 H42 .517 .307 .121 6.0 H51 .554 .155 .119 6.0 H52 .503 .156 .049 6.0 H61 .427 .030 .088 6.0 H62 .523 .008 .082 6.0 H71 .483 -.113 .165 6.0 H72 .399 -.073 .194 6.0 H81 .462 -.143 .280 6.0 H82 .549 -.097 .263 6.0 H91 .575 -.054 .372 6.0 H92 .510 .017 .400 6.0 H101 .605 .077 .418 6.0 H102 .630 .044 .343 6.0 H12 .726 .143 .331 6.0 H13 .810 .238 .262 6.0 H14 .754 .359 .201 6.0 H15 .605 .379 .196 6.0 H171 .222 -.112 .159 6.0 H172 .247 -.164 .091 6.0 H181 .117 -.127 .044 6.0 H182 .110 -.191 .110 6.0 H191 -.042 -.110 .122 6.0 H192 -.011 -.067 .051 6.0 H201 -.108 .025 .108 6.0 H202 -.043 .037 .169 6.0 H211 -.033 .200 .148 6.0 H212 -.086 .206 .080 6.0 H221 .038 .240 .020 6.0 H222 .013 .318 .073 6.0 H231 .226 .288 .105 6.0 H232 .166 .345 .055 6.0 H241 .170 .227 -.026 6.0 H242 .262 .262 -.010 6.0 H26 .266 .148 -.106 6.0 H27 .292 .018 -.179 6.0 H28 .292 -.128 -.139 6.0 H29 .270 -.154 -.019 6.0 _cod_database_code 2003721