#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003596.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_2003596 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1218 _journal_page_last 1221 _publ_section_title ; The Water Inclusion Complex of a Fluorescent Diprotonated Anthracenocryptand ; _chemical_formula_moiety 'C30 H42 N2 O4 , 2H Cl O4 , H2 O' _chemical_formula_sum 'C30 H44 Cl2 N2 O13' _chemical_formula_analytical 'C~30~H~42~N~2~O~4~, 2(HClO~4~), H~2~O' _chemical_formula_weight 711.6 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _[local]_cod_cif_authors_sg_H-M 'C c' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,-y,1/2+z' _cell_length_a 12.258(7) _cell_length_b 22.289(4) _cell_length_c 13.297(6) _cell_angle_alpha 90.0 _cell_angle_beta 104.64(4) _cell_angle_gamma 90.0 _cell_volume 3515.2 _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.344 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 21 _cell_measurement_theta_min 7 _cell_measurement_theta_max 13 _exptl_absorpt_coefficient_mu 0.255 _cell_measurement_temperature 293 _exptl_crystal_description plate _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.03 _exptl_crystal_size_rad ? _exptl_crystal_colour colourless _chemical_compound_source ? _diffrn_measurement_device 'Enraf Nonius CAD-4' _diffrn_measurement_method \q/2\q _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.935 _exptl_absorpt_correction_T_max 1.000 _diffrn_reflns_number 3033 _reflns_number_total 2971 _reflns_number_observed 2009 _reflns_observed_criterion I>3\s(I) _diffrn_reflns_av_R_equivalents 0.0106 _diffrn_reflns_theta_max 23. _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.061 _refine_ls_wR_factor_obs 0.056 _refine_ls_wR_factor_all ? _refine_ls_goodness_of_fit_obs 1.47 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 2009 _refine_ls_number_parameters 572 _refine_ls_hydrogen_treatment 'H atoms refined isotropically' _refine_ls_weighting_scheme 'w = [\s^2^(F) + 0.0004F^2^]^-1^' _refine_ls_shift/esd_max 0.086 _refine_diff_density_max 0.3 _refine_diff_density_min -0.3 _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 C 'International Tables Vol IV Table 2.3.1' .002 .002 H H 'International Tables Vol IV Table 2.3.1' .0 .0 O O 'International Tables Vol IV Table 2.3.1' .008 .006 N N 'International Tables Vol IV Table 2.3.1' .004 .006 Cl Cl 'International Tables Vol IV Table 2.3.1' .132 .159 _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_U_iso_or_equiv C1 0.3541(11) 0.1630(5) -0.0470(11) 3.4(7) C2 0.2579(12) 0.1657(6) -0.0005(10) 3.8(8) C3 0.2022(10) 0.1111(6) 0.0186(11) 4.5(9) C4 0.1188(11) 0.1146(6) 0.0651(11) 4.9(9) C5 0.0785(11) 0.1696(6) 0.0944(12) 4.7(8) C6 0.1262(10) 0.2184(6) 0.0751(10) 3.8(8) C7 0.2169(10) 0.2219(6) 0.0260(11) 3.5(7) C8 0.2659(10) 0.2757(6) 0.0028(10) 3.4(8) C9 0.3552(11) 0.2734(6) -0.0515(11) 3.7(7) C10 0.3992(11) 0.3268(6) -0.0853(10) 3.8(8) C11 0.4846(11) 0.3222(7) -0.1344(11) 4.9(9) C12 0.5309(11) 0.2684(6) -0.1531(10) 3.5(8) C13 0.4900(10) 0.2203(6) -0.1258(11) 3.7(8) C14 0.3995(10) 0.2159(6) -0.0722(10) 3.1(7) C15 0.2278(11) 0.3361(6) 0.0360(11) 3.4(7) C16 0.3189(11) 0.3695(6) 0.1148(11) 4.4(8) C17 0.4035(11) 0.1012(6) -0.0613(11) 4.2(8) C18 0.4562(11) 0.0684(6) 0.0377(11) 4.4(8) N20 0.5498(8) 0.1020(4) 0.1100(8) 3.8(7) C21 0.6508(12) 0.1041(6) 0.0659(11) 4.9(9) C22 0.7416(11) 0.1505(6) 0.1207(12) 5.3(9) O23 0.6883(7) 0.2092(4) 0.1052(8) 4.7(5) C24 0.7631(11) 0.2528(6) 0.1533(12) 5.2(10) C25 0.6999(11) 0.3116(7) 0.1434(12) 5.6(10) O26 0.6221(7) 0.3113(4) 0.2046(7) 4.7(5) C27 0.5750(11) 0.3683(6) 0.2160(12) 4.8(9) C28 0.4831(11) 0.3598(6) 0.2739(12) 5.1(9) N30 0.3764(8) 0.3315(5) 0.2123(8) 3.4(6) C31 0.2932(11) 0.3264(6) 0.2784(11) 4.2(8) C32 0.3267(11) 0.2848(6) 0.3629(11) 4.5(8) O33 0.3315(7) 0.2257(4) 0.3216(7) 5.3(6) C34 0.3562(12) 0.1788(8) 0.3977(11) 7.4(11) C35 0.3693(13) 0.1190(7) 0.3466(13) 6.3(10) O36 0.4651(8) 0.1250(4) 0.3043(8) 5.4(6) C37 0.4961(12) 0.0667(6) 0.2750(11) 5.1(9) C38 0.5864(11) 0.0737(7) 0.2173(12) 4.8(8) Cl40 0.4990(3) 0.0929(1) -0.3399(3) 4.4(2) O41 0.5599(8) 0.0670(4) -0.4080(9) 7.7(7) O42 0.3920(8) 0.0666(5) -0.3516(10) 9.3(8) O43 0.4918(8) 0.1554(4) -0.3500(8) 5.8(6) O44 0.5631(10) 0.0796(5) -0.2340(9) 9.1(7) Cl50 0.3506(4) 0.5055(2) -0.0691(4) 5.9(2) O51 0.3467(13) 0.5017(7) -0.1774(10) 14.8(11) O52 0.3481(8) 0.5669(4) -0.0435(9) 6.4(6) O53 0.4498(9) 0.4776(5) -0.0084(12) 11.1(9) O54 0.2546(9) 0.4761(6) -0.0522(10) 10.4(8) O60 0.4728(7) 0.2166(4) 0.1763(7) 4.3(5) H120 0.5165 0.1469 0.1221 5.3 H130 0.3877 0.2892 0.1921 5.0 H103 0.2328(79) 0.0670(44) 0.0032(84) 6.1 H104 0.0871(80) 0.0760(44) 0.0933(86) 6.8 H105 0.0147(80) 0.1830(43) 0.1403(82) 4.6 H106 0.0922(80) 0.2558(44) 0.1018(89) 5.4 H111 0.5193(78) 0.3526(42) -0.1514(80) 4.5 H112 0.5795(80) 0.2705(43) -0.1857(83) 4.9 H113 0.5254(76) 0.1893(42) -0.1394(82) 5.2 H115 0.2128(82) 0.3612(50) -0.0195(83) 5.7 H215 0.1617(91) 0.3326(53) 0.0612(87) 6.4 H117 0.3465(77) 0.0692(41) -0.1086(78) 4.1 H217 0.4677(79) 0.1078(44) -0.0987(80) 4.5 H125 0.7421(88) 0.3418(48) 0.1610(97) 8.7 H225 0.6624(81) 0.3063(47) 0.0618(82) 7.2 H127 0.6339(76) 0.3968(44) 0.2625(79) 4.9 H227 0.5494(77) 0.3871(43) 0.1390(79) 4.7 H128 0.5130(77) 0.3289(43) 0.3436(81) 5.5 H228 0.4579(82) 0.3994(43) 0.2871(85) 5.9 H131 0.2876(79) 0.3619(41) 0.3067(83) 5.4 H231 0.2283(77) 0.3172(43) 0.2320(80) 5.1 H132 0.3977(81) 0.2968(47) 0.4105(82) 5.6 H232 0.2651(73) 0.2867(41) 0.4032(80) 5.5 H134 0.4431(85) 0.1932(46) 0.4420(84) 7.0 H234 0.2899(82) 0.1831(43) 0.4334(85) 6.1 H135 0.3863(81) 0.0745(42) 0.3895(82) 5.5 H235 0.2928(81) 0.1038(41) 0.2907(84) 4.8 H137 0.5120(75) 0.0362(41) 0.3426(75) 4.6 H237 0.4192(80) 0.0474(44) 0.2302(85) 5.4 H160 0.4826(79) 0.1898(41) 0.2478(81) 5.8 H260 0.5566(68) 0.2175(40) 0.1887(74) 4.3 H110 0.3617(76) 0.3706(41) -0.0716(80) 4.6 H116 0.3813(76) 0.3818(39) 0.0746(80) 4.4 H216 0.2839(83) 0.4102(43) 0.1453(81) 5.3 H118 0.3891(80) 0.0598(41) 0.0796(85) 5.5 H218 0.4957(80) 0.0246(41) 0.0188(83) 4.9 H121 0.6883(79) 0.0565(40) 0.0727(82) 5.0 H221 0.6201(80) 0.1140(40) -0.0125(83) 5.2 H122 0.7690(78) 0.1388(40) 0.2012(82) 4.2 H222 0.8143(75) 0.1501(40) 0.0817(80) 4.6 H124 0.7987(72) 0.2389(41) 0.2314(76) 4.6 H224 0.8345(75) 0.2528(39) 0.1141(79) 3.8 H138 0.6560(75) 0.1011(41) 0.2627(73) 4.0 H238 0.6210(79) 0.0290(41) 0.2043(75) 4.3 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 C1 .0475(102) .0103(89) -.0029(88) .0391(92) -.0074(95) .0335(106) C2 .0589(110) -.0043(91) -.0030(89) .0509(108) -.0030(97) .0257(104) C3 .0396(115) -.0192(89) -.0069(101) .0693(128) .0050(107) .0524(120) C4 .0575(121) -.0232(95) .0082(107) .0593(117) .0027(108) .0637(133) C5 .0477(110) -.0263(100) .0038(102) .0748(121) .0033(116) .0510(119) C6 .0405(103) -.0037(88) -.0017(91) .0604(109) -.0088(103) .0376(114) C7 .0452(101) -.0026(84) -.0027(87) .0434(105) -.0002(94) .0373(106) C8 .0373(101) .0060(92) -.0037(81) .0603(114) -.0020(96) .0246(100) C9 .0433(101) -.0004(89) -.0100(85) .0483(102) .0146(103) .0362(106) C10 .0634(117) -.0101(92) .0083(95) .0433(108) .0044(98) .0347(111) C11 .0432(114) -.0240(100) .0063(98) .0934(144) .0232(112) .0478(120) C12 .0567(113) .0109(87) .0202(96) .0466(108) -.0007(93) .0361(114) C13 .0426(108) .0181(90) .0007(90) .0649(120) -.0048(99) .0294(103) C14 .0418(103) .0064(89) .0034(84) .0476(105) -.0043(94) .0240(97) C15 .0428(102) .0117(83) .0001(94) .0304(100) .0015(96) .0484(117) C16 .0689(127) .0136(93) .0091(104) .0500(106) -.0097(101) .0436(118) C17 .0518(114) .0022(90) -.0015(102) .0459(113) -.0137(104) .0546(122) C18 .0599(120) .0004(90) -.0082(102) .0365(106) .0059(105) .0587(128) N20 .0449(91) .0030(69) .0139(77) .0469(86) .0014(79) .0531(101) C21 .0695(123) .0099(103) .0319(111) .0686(128) .0091(108) .0566(131) C22 .0336(112) .0065(98) .0082(112) .0900(145) .0099(120) .0758(142) O23 .0435(69) -.0079(59) -.0027(60) .0670(78) -.0154(67) .0584(75) C24 .0534(118) -.0096(102) .0197(111) .0752(134) -.0041(113) .0722(151) C25 .0442(113) -.0283(101) .0284(108) .0960(149) -.0102(124) .0808(149) O26 .0441(71) -.0188(61) .0177(64) .0656(75) -.0060(71) .0691(85) C27 .0509(118) -.0033(87) .0252(117) .0478(112) -.0091(106) .0880(146) C28 .0545(117) .0005(98) .0026(106) .0611(116) -.0283(106) .0699(134) N30 .0357(82) .0011(68) -.0017(71) .0444(80) -.0074(74) .0424(90) C31 .0512(108) .0025(91) .0291(101) .0546(114) -.0114(108) .0603(123) C32 .0645(121) -.0018(102) .0121(100) .0666(120) -.0110(107) .0399(114) O33 .0710(79) .0065(68) .075(64) .0900(86) .0156(73) .0359(76) C34 .0761(143) .0359(132) .0363(124) .1639(192) .0373(135) .0522(144) C35 .1086(149) .0074(111) .0332(125) .0668(130) -.0015(118) .0689(146) O36 .0766(82) .0044(66) .0232(72) .0722(77) .0102(75) .0601(81) C37 .1045(147) .0107(109) .0246(112) .0496(109) .0040(103) .0412(121) C38 .0530(114) .0140(87) -.0099(106) .0562(116) .0055(102) .0599(129) Cl40 .0620(29) -.0014(26) .0285(26) .0439(25) -.0048(29) .0667(32) O41 .1161(105) -.0165(78) .0713(97) .0751(85) -.0314(91) .1217(115) O42 .0608(89) -.0167(71) .0211(102) .0869(95) .0000(101) .1979(153) O43 .0989(88) -.0019(68) .0322(80) .0424(64) -.0024(74) .0849(91) O44 .1569(114) .0454(83) .0158(92) .1063(102) .0290(86) .0750(102) Cl50 .0805(35) -.0144(29) .0275(32) .0622(31) .0075(31) .0851(38) O51 .2668(182) -.1226(133) .0877(132) .2127(159) -.0156(118) .1062(133) O52 .0855(88) .0055(66) .0290(83) .0501(70) -.0038(79) .1116(102) O53 .0839(102) .0054(73) -.0172(114) .0695(103) .0546(104) .2372(172) O54 .0825(101) -.0527(85) .0035(97) .1569(119) .0816(109) .1436(126) O60 .0452(68) .0037(56) .0049(63) .0471(63) .0096(68) .0677(84)