#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221909.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2221909_Fobs loop_ _publ_author_name 'Yue, Xia-Li' _publ_section_title ; [13,27-Dichloro-3,6,9,17,20,23-hexaazatetracyclo[23.3.1.1^11,15^.0^2,6^]triaconta-1(29),9,11,13,15(30),16,23,25,27-nonaene-29,30-diol-\k^5^N^17^,N^20^,N^23^,O^29^,O^30^]bis(nitrato-\k^2^O,O')europium(III) nitrate methanol hemisolvate ; _journal_coeditor_code BI2359 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m614 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.804 _cell_angle_gamma 90.000 _cell_length_a 23.7371 _cell_length_b 14.3327 _cell_length_c 19.3880 _exptl_crystal_F_000 3432.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file bi2359Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 798.47 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 4 0 0 339997.16 337864.72 3903.77 o 6 0 0 1184.22 1407.87 40.78 o 8 0 0 507488.97 492449.28 2971.72 o 10 0 0 30449.23 25987.67 215.66 o 12 0 0 113067.10 116369.46 771.04 o 14 0 0 20096.58 20658.60 202.29 o 16 0 0 26215.36 27944.58 261.04 o 18 0 0 13725.92 14678.14 505.65 o 20 0 0 94.54 123.41 67.55 o 22 0 0 46765.65 45946.65 876.19 o 24 0 0 5947.48 5743.66 287.73 o 26 0 0 20951.02 20116.76 577.42 o 28 0 0 2115.88 2060.26 213.04 o 3 1 0 99174.97 111839.45 579.36 o 5 1 0 46189.75 45496.62 235.63 o 7 1 0 335226.66 329976.69 1428.28 o 9 1 0 50873.75 51377.72 258.36 o 11 1 0 72227.41 70875.31 349.93 o 13 1 0 1748.06 2238.04 47.04 o 15 1 0 83576.41 81505.41 413.48 o 17 1 0 794.75 959.50 48.59 o 19 1 0 71052.67 72137.20 850.01 o 21 1 0 300.05 261.59 60.16 o 23 1 0 29769.81 29556.17 479.94 o 25 1 0 2419.03 2596.71 146.40 o 27 1 0 6031.92 5650.12 219.99 o 29 1 0 3588.29 3667.65 191.65 o 0 2 0 262401.25 287777.09 3326.81 o 2 2 0 8.47 245.49 19.27 o 4 2 0 380747.22 380692.19 3400.07 o 6 2 0 69490.33 72454.05 397.93 o 8 2 0 133645.17 127301.27 575.97 o 10 2 0 21972.75 21430.03 134.29 o 12 2 0 89720.83 91728.20 443.89 o 14 2 0 70750.88 72900.52 373.37 o 16 2 0 21010.57 21338.97 178.62 o 18 2 0 26065.15 26919.79 265.27 o 20 2 0 20108.29 20731.07 277.98 o 22 2 0 19697.84 20193.80 398.15 o 24 2 0 3292.47 3153.22 216.61 o 26 2 0 13701.48 13557.22 330.45 o 28 2 0 2116.01 1964.47 166.93 o 1 3 0 123354.82 132211.55 2610.07 o 3 3 0 161695.63 158745.89 1817.36 o 5 3 0 27974.62 25112.10 212.08 o 7 3 0 137965.39 138283.30 720.96 o 9 3 0 42637.61 46198.14 343.44 o 11 3 0 151340.58 147158.08 784.46 o 13 3 0 790.31 1028.82 48.60 o 15 3 0 66776.27 68727.20 416.46 o 17 3 0 4281.29 4554.39 145.44 o 19 3 0 41916.41 42421.44 623.21 o 21 3 0 3109.03 3502.16 151.24 o 23 3 0 13623.22 13490.55 305.95 o 25 3 0 3917.27 4051.42 179.09 o 27 3 0 5785.62 5570.66 218.62 o 0 4 0 2031.21 1879.69 89.63 o 2 4 0 25365.30 26571.79 428.03 o 4 4 0 34796.67 35472.62 268.55 o 6 4 0 10788.31 9430.76 105.39 o 8 4 0 52854.68 50824.48 332.55 o 10 4 0 137291.22 147589.70 1184.31 o 12 4 0 76521.31 78567.47 446.48 o 14 4 0 39592.75 39429.27 296.46 o 16 4 0 17172.42 15872.17 273.27 o 18 4 0 14530.75 14748.32 226.52 o 20 4 0 22410.33 20903.26 486.49 o 22 4 0 8827.70 8910.05 242.39 o 24 4 0 2859.42 2736.33 215.31 o 26 4 0 6232.19 5987.13 221.87 o 28 4 0 664.83 503.42 98.02 o 1 5 0 128161.41 123442.98 1188.29 o 3 5 0 38372.20 41378.37 437.66 o 5 5 0 121874.15 120173.27 919.25 o 7 5 0 38254.85 36030.82 286.21 o 9 5 0 21714.54 20767.80 230.50 o 11 5 0 40281.48 38543.93 319.17 o 13 5 0 14864.51 16045.90 152.75 o 15 5 0 25288.29 26257.93 569.30 o 17 5 0 59.63 143.15 130.23 o 19 5 0 28550.81 28498.63 440.56 o 21 5 0 4534.38 4895.47 180.43 o 23 5 0 14594.14 14290.40 322.44 o 25 5 0 2470.86 2440.98 151.53 o 27 5 0 7481.27 7607.39 257.69 o 0 6 0 171141.69 177385.64 2173.92 o 2 6 0 181.15 1123.11 64.47 o 4 6 0 123589.86 117830.82 2355.79 o 6 6 0 10591.02 10435.78 247.14 o 8 6 0 87396.23 90986.45 702.52 o 10 6 0 863.92 608.73 49.25 o 12 6 0 40864.02 39075.41 371.69 o 14 6 0 11295.35 11393.61 234.18 o 16 6 0 5883.52 5912.46 175.40 o 18 6 0 12594.69 12556.90 298.45 o 20 6 0 6952.00 6971.80 211.79 o 22 6 0 5583.14 5713.40 201.47 o 24 6 0 986.12 910.57 102.61 o 26 6 0 5410.74 5579.67 242.92 o 1 7 0 67052.49 66890.09 678.80 o 3 7 0 23723.70 22721.51 313.38 o 5 7 0 37811.68 40418.63 470.97 o 7 7 0 46146.17 45946.25 545.59 o 9 7 0 987.51 739.24 55.83 o 11 7 0 60444.14 61351.28 531.10 o 13 7 0 1988.44 2032.03 103.11 o 15 7 0 22116.86 20511.21 849.56 o 17 7 0 71.12 55.86 45.79 o 19 7 0 24191.79 23723.00 407.40 o 21 7 0 120.26 358.74 114.64 o 23 7 0 13871.37 14480.46 541.37 o 25 7 0 986.36 802.63 102.85 o 0 8 0 48079.01 43151.79 713.17 o 2 8 0 2555.86 3021.94 112.91 o 4 8 0 66823.34 64934.27 690.71 o 6 8 0 7088.74 6994.67 171.04 o 8 8 0 58192.54 52716.39 478.21 o 10 8 0 123.82 290.57 91.26 o 12 8 0 16165.08 16211.94 293.61 o 14 8 0 6577.41 6420.44 214.34 o 16 8 0 7353.88 7647.11 211.30 o 18 8 0 26406.18 25592.05 639.12 o 20 8 0 5987.53 6004.65 230.58 o 22 8 0 4726.60 4731.12 191.07 o 24 8 0 805.13 744.35 151.01 o 26 8 0 6267.67 6159.29 238.44 o 1 9 0 19352.01 20625.25 322.18 o 3 9 0 26939.03 24434.51 360.44 o 5 9 0 1045.14 1239.61 86.55 o 7 9 0 39746.78 39726.47 506.35 o 9 9 0 34.94 187.72 38.40 o 11 9 0 60797.58 58094.81 536.28 o 13 9 0 2134.42 1892.35 92.33 o 15 9 0 22351.46 21451.41 374.53 o 17 9 0 2188.56 2185.06 129.94 o 19 9 0 15725.33 14698.60 520.26 o 21 9 0 13.71 43.70 55.64 o 23 9 0 5796.56 5810.82 221.01 o 25 9 0 207.39 156.65 88.98 o 0 10 0 42651.50 42719.86 757.33 o 2 10 0 881.29 820.05 79.45 o 4 10 0 40200.59 38331.16 505.17 o 6 10 0 10753.89 10762.84 256.23 o 8 10 0 14827.87 15055.30 294.16 o 10 10 0 19246.00 18945.63 341.54 o 12 10 0 28303.44 28773.71 447.25 o 14 10 0 7652.15 7890.05 335.15 o 16 10 0 9252.29 9978.35 209.02 o 18 10 0 10076.98 9517.17 260.53 o 20 10 0 3095.46 2878.25 154.27 o 22 10 0 3807.85 3853.81 326.38 o 24 10 0 2492.19 2420.05 162.34 o 1 11 0 14167.60 13399.83 273.50 o 3 11 0 23782.65 22301.79 368.74 o 5 11 0 5810.60 5739.40 183.24 o 7 11 0 26280.47 24661.66 402.28 o 9 11 0 5164.10 4782.05 134.52 o 11 11 0 12681.80 11890.86 278.32 o 13 11 0 3228.81 3090.62 244.87 o 15 11 0 15256.42 14100.41 513.44 o 17 11 0 1159.36 960.42 106.96 o 19 11 0 8366.62 7793.42 200.44 o 21 11 0 62.78 60.02 55.10 o 0 12 0 15735.78 15815.03 442.97 o 2 12 0 79.36 44.17 54.65 o 4 12 0 14637.83 13941.09 666.73 o 6 12 0 1935.20 1546.90 115.39 o 8 12 0 21072.52 20385.27 376.79 o 10 12 0 2499.19 2397.53 206.22 o 12 12 0 7034.75 6903.57 511.82 o 14 12 0 2483.78 2369.46 231.23 o 16 12 0 5742.32 6042.70 220.19 o 18 12 0 4760.95 4600.73 202.75 o 20 12 0 2288.80 2374.61 163.50 o 1 13 0 10399.68 9286.74 279.94 o 3 13 0 7631.96 7901.38 246.17 o 5 13 0 6296.73 6208.28 205.98 o 7 13 0 11115.86 11144.79 553.71 o 9 13 0 2093.94 1993.78 103.60 o 11 13 0 9403.49 9235.31 262.47 o 13 13 0 167.57 40.63 66.02 o 15 13 0 5487.13 5518.77 216.09 o 17 13 0 701.67 616.96 104.52 o 19 13 0 5592.60 5534.04 230.45 o 0 14 0 8980.20 9542.02 368.27 o 2 14 0 705.41 561.54 173.10 o 4 14 0 5999.65 6099.04 213.79 o 6 14 0 482.80 444.16 110.09 o 8 14 0 5762.49 5478.23 162.10 o 10 14 0 1224.11 1312.61 123.38 o 12 14 0 6252.38 6328.39 231.24 o 14 14 0 1357.35 1102.72 123.74 o 16 14 0 2077.37 2265.04 163.84 o 1 15 0 880.66 874.64 105.63 o 3 15 0 1719.86 1993.15 140.76 o 5 15 0 2046.47 2017.39 144.07 o 7 15 0 5190.35 5148.09 224.73 o 9 15 0 176.57 67.94 71.92 o 11 15 0 4337.85 4657.14 209.39 o 13 15 0 79.09 97.53 76.93 o 15 15 0 2673.02 2717.74 182.01 o 0 16 0 5895.32 6413.95 329.95 o 2 16 0 193.06 119.58 88.01 o 4 16 0 5355.27 5596.41 219.06 o 6 16 0 702.66 732.24 108.34 o 8 16 0 3173.89 3333.85 195.83 o 10 16 0 1862.17 1833.01 153.51 o 12 16 0 3223.13 3562.01 197.26 o 1 17 0 1168.92 1216.54 130.53 o 3 17 0 1710.90 1783.21 151.54 o 5 17 0 420.13 416.51 99.76 o 7 17 0 2910.87 3313.69 190.13 o -29 1 1 10.88 76.70 67.19 o -27 1 1 0.13 124.52 61.77 o -25 1 1 492.06 567.89 87.71 o -23 1 1 31.65 -34.36 42.59 o -21 1 1 477.41 720.60 81.72 o -19 1 1 2686.33 2774.81 82.77 o -17 1 1 1412.79 1338.29 49.53 o -15 1 1 614.17 766.03 34.18 o -13 1 1 7249.91 7954.14 76.91 o -11 1 1 3182.53 3161.05 77.37 o -7 1 1 9748.40 10768.23 283.70 o -5 1 1 1165.55 1272.44 28.37 o -3 1 1 18858.45 19008.30 160.11 o 1 1 1 47387.58 46270.75 583.26 o 3 1 1 18418.89 18860.09 201.81 o 5 1 1 574.23 801.01 37.22 o 7 1 1 30254.98 33503.86 191.68 o 9 1 1 6597.27 7303.99 99.24 o 11 1 1 124.82 350.45 21.25 o 13 1 1 3577.33 4021.89 58.40 o 15 1 1 14554.33 14728.08 128.20 o 17 1 1 344.53 353.10 34.24 o 19 1 1 3083.66 3392.67 249.09 o 21 1 1 5143.29 5333.31 180.25 o 23 1 1 664.53 463.77 88.33 o 25 1 1 107.41 114.31 60.17 o 27 1 1 27.13 59.89 58.99 o 29 1 1 1.61 -48.78 59.64 o -28 2 1 242.06 139.73 71.85 o -26 2 1 140.01 224.90 69.44 o -24 2 1 153.70 110.33 59.20 o -22 2 1 5389.69 5691.40 194.71 o -20 2 1 338.44 322.16 43.70 o -18 2 1 89.77 140.39 34.22 o -16 2 1 8873.83 9354.59 104.78 o -14 2 1 384.27 273.94 20.61 o -12 2 1 1198.04 1171.91 50.91 o -10 2 1 2833.80 2443.93 55.29 o -8 2 1 2029.91 2268.11 118.49 o -6 2 1 97476.31 107737.95 661.02 o -4 2 1 4712.48 4675.56 149.39 o -2 2 1 9213.70 9905.92 115.32 o 0 2 1 1128.31 2474.26 81.35 o 2 2 1 3102.69 3032.08 62.57 o 4 2 1 2280.00 3307.67 91.94 o 6 2 1 46817.63 47272.54 318.13 o 8 2 1 4775.03 5108.64 58.12 o 10 2 1 7583.62 7683.47 395.53 o 12 2 1 1957.13 1853.89 43.53 o 14 2 1 12381.20 13831.68 189.75 o 16 2 1 455.77 450.54 51.03 o 18 2 1 777.48 856.66 65.20 o 20 2 1 2588.73 3000.58 136.63 o 22 2 1 749.04 684.87 88.09 o 24 2 1 829.33 884.99 96.12 o 26 2 1 67.65 20.64 57.89 o 28 2 1 1274.84 1406.81 130.45 o -27 3 1 368.71 205.56 72.33 o -25 3 1 1727.62 2017.80 138.22 o -23 3 1 43.34 -0.95 47.74 o -21 3 1 201.62 250.32 54.10 o -19 3 1 250.72 194.32 39.07 o -17 3 1 10.59 -10.32 22.75 o -15 3 1 3477.18 3520.37 63.99 o -13 3 1 5939.34 6806.29 72.43 o -11 3 1 11892.60 12177.94 130.34 o -9 3 1 9475.13 10872.58 106.31 o -7 3 1 8071.48 6953.57 108.17 o -5 3 1 2.34 -1.20 20.40 o -3 3 1 7740.60 10039.98 114.05 o -1 3 1 39682.88 38160.11 371.09 o 1 3 1 3563.36 4844.23 73.63 o 3 3 1 39886.23 41825.16 284.37 o 5 3 1 17652.56 17853.86 184.78 o 7 3 1 2412.30 2292.25 49.17 o 9 3 1 12953.13 15439.21 521.72 o 11 3 1 25820.71 28276.19 203.62 o 13 3 1 13135.31 13663.62 141.18 o 15 3 1 4508.31 4489.64 89.84 o 17 3 1 2883.59 2596.63 92.65 o 19 3 1 1884.55 2060.87 123.86 o 21 3 1 5586.76 4955.94 178.14 o 23 3 1 1881.17 1756.28 132.83 o 25 3 1 8.30 24.19 58.55 o 27 3 1 74.26 72.84 62.88 o -28 4 1 113.74 174.60 76.44 o -26 4 1 547.82 467.00 86.05 o -24 4 1 179.61 199.96 64.13 o -22 4 1 2433.36 2770.46 140.21 o -20 4 1 8.41 38.71 152.96 o -18 4 1 502.71 324.10 46.31 o -16 4 1 1520.92 1553.97 71.87 o -14 4 1 7565.99 7544.33 127.47 o -12 4 1 1948.28 2082.79 84.79 o -10 4 1 63.47 232.70 141.59 o -8 4 1 4318.31 4259.01 226.87 o -6 4 1 5767.73 5580.02 82.84 o -4 4 1 13681.99 11476.71 218.11 o -2 4 1 30289.09 34373.99 358.90 o 0 4 1 16056.09 17893.40 219.90 o 2 4 1 21396.70 17763.04 220.49 o 4 4 1 18687.86 21577.28 160.64 o 6 4 1 18674.68 21112.13 238.21 o 8 4 1 461.38 462.67 29.00 o 10 4 1 2152.06 3377.01 281.24 o 12 4 1 985.93 1340.83 44.39 o 14 4 1 4431.41 4482.00 101.91 o 16 4 1 5574.95 5508.27 156.40 o 18 4 1 414.96 448.62 52.43 o 20 4 1 3113.56 3488.87 118.83 o 22 4 1 693.84 653.62 84.66 o 24 4 1 4.53 -17.64 46.50 o 26 4 1 192.01 217.71 73.33 o 28 4 1 842.07 856.45 113.76 o -27 5 1 305.74 198.28 78.21 o -25 5 1 115.82 207.07 68.43 o -23 5 1 31.14 61.68 55.31 o -21 5 1 440.58 669.13 84.80 o -19 5 1 6451.31 6331.57 194.36 o -17 5 1 99.92 69.70 64.41 o -15 5 1 5038.26 5523.79 136.50 o -13 5 1 3944.16 3756.34 78.30 o -11 5 1 10432.37 11398.59 151.36 o -9 5 1 346.51 322.80 65.28 o -7 5 1 1248.15 1957.58 103.31 o -5 5 1 28.71 87.85 52.16 o -3 5 1 19125.85 20018.21 207.43 o -1 5 1 10549.65 9380.75 160.03 o 1 5 1 476.44 645.00 48.32 o 3 5 1 6036.09 6368.79 128.69 o 5 5 1 16598.51 19885.02 207.58 o 7 5 1 1410.82 1751.77 51.00 o 9 5 1 9815.28 11165.96 133.63 o 11 5 1 19930.14 20727.45 229.12 o 13 5 1 1778.44 2046.50 112.46 o 15 5 1 770.00 706.82 55.96 o 17 5 1 236.03 354.40 49.24 o 19 5 1 5969.11 6101.06 152.08 o 21 5 1 2668.87 2956.26 175.69 o 23 5 1 1697.72 2275.37 139.12 o 25 5 1 589.37 673.98 96.29 o 27 5 1 218.41 187.43 71.71 o -26 6 1 745.85 864.63 107.92 o -24 6 1 3.70 -23.62 48.41 o -22 6 1 1654.19 1591.89 119.91 o -20 6 1 889.69 941.76 93.85 o -18 6 1 627.09 654.56 77.59 o -16 6 1 7842.11 8916.77 182.49 o -14 6 1 920.88 966.29 80.33 o -12 6 1 2894.78 3071.78 126.06 o -10 6 1 304.63 204.13 50.10 o -8 6 1 5879.29 7500.60 370.03 o -6 6 1 30.95 27.44 21.54 o -4 6 1 9.19 28.58 38.32 o -2 6 1 323.86 493.00 142.89 o 0 6 1 39742.52 43970.05 473.91 o 2 6 1 6504.75 7122.54 147.75 o 4 6 1 11582.54 11589.84 197.54 o 6 6 1 765.56 1128.83 66.60 o 8 6 1 1462.73 1874.14 65.07 o 10 6 1 10949.18 11236.46 153.51 o 12 6 1 2677.54 3342.73 80.55 o 14 6 1 513.39 649.04 55.47 o 16 6 1 5421.29 5365.31 136.34 o 18 6 1 241.17 245.85 60.39 o 20 6 1 1886.07 1895.11 123.17 o 22 6 1 474.50 378.26 75.32 o 24 6 1 86.13 168.31 69.17 o 26 6 1 663.93 622.56 95.91 o -25 7 1 508.01 586.55 233.18 o -23 7 1 10.49 66.25 56.72 o -21 7 1 22.35 90.31 56.50 o -19 7 1 185.68 103.70 56.75 o -17 7 1 297.44 468.20 69.79 o -15 7 1 5250.09 5261.31 167.57 o -13 7 1 1117.41 848.98 62.57 o -11 7 1 8227.58 9042.93 328.89 o -9 7 1 19.75 8.63 26.72 o -7 7 1 40577.80 39719.23 388.41 o -5 7 1 31.67 72.36 59.00 o -3 7 1 6123.99 6756.58 155.23 o -1 7 1 33.10 82.18 56.83 o 1 7 1 30382.00 31806.03 513.12 o 3 7 1 4240.26 3589.42 178.29 o 5 7 1 2517.54 2579.89 99.66 o 7 7 1 1951.31 2096.00 73.95 o 9 7 1 2054.46 1669.90 72.10 o 11 7 1 2068.52 2192.00 173.89 o 13 7 1 4855.84 5185.54 118.39 o 15 7 1 14684.68 14565.80 282.38 o 17 7 1 801.49 1089.22 94.83 o 19 7 1 1595.06 1940.76 122.85 o 21 7 1 131.99 37.25 55.48 o 23 7 1 4716.11 5052.97 198.39 o 25 7 1 79.63 188.77 74.50 o -26 8 1 555.51 813.74 179.27 o -24 8 1 208.21 284.26 76.47 o -22 8 1 1569.73 1534.70 232.85 o -20 8 1 2.43 44.86 56.47 o -18 8 1 236.43 377.59 73.73 o -16 8 1 220.98 186.56 61.25 o -14 8 1 6590.32 7337.98 220.83 o -12 8 1 1574.39 1778.18 339.37 o -10 8 1 4858.00 5424.73 94.38 o -8 8 1 7973.51 10455.04 241.63 o -6 8 1 908.69 1121.67 104.90 o -4 8 1 23.20 187.43 78.92 o -2 8 1 11690.24 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