#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205120.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_2205120_Fobs loop_ _publ_author_name 'Morris, J. Jacob' 'Noll, Bruce C.' 'Henderson, Kenneth W.' _publ_section_title ; A redetermination of lithium chloride dioxane ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m351 _journal_page_last m353 _journal_volume 61 _journal_year 2005 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.1227 _cell_length_b 7.7284 _cell_length_c 11.4138 _exptl_crystal_F_000 272.00 _reflns_d_resolution_high 0.6000 _[local]_cod_data_source_file lh6353Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' LiClDioxane in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 78.30 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 2 0 0 1803.83 2080.49 46.51 o 4 0 0 284.57 314.58 3.27 o 6 0 0 21.09 18.69 0.68 o 8 0 0 562.84 579.96 5.57 o 10 0 0 383.26 386.64 7.19 o 1 1 0 2662.71 2760.10 43.58 o 2 1 0 1202.26 1284.18 20.39 o 3 1 0 803.21 895.98 7.91 o 4 1 0 520.40 528.13 3.38 o 5 1 0 251.23 264.39 1.52 o 6 1 0 74.80 77.25 0.70 o 7 1 0 486.03 493.86 3.33 o 8 1 0 14.63 15.17 0.54 o 9 1 0 2.44 3.10 0.61 o 10 1 0 16.16 17.64 1.26 o 11 1 0 0.81 1.16 1.22 o 0 2 0 1931.78 2047.40 45.92 o 1 2 0 388.77 423.34 7.51 o 2 2 0 2.74 3.31 0.32 o 3 2 0 1848.23 1936.58 13.66 o 4 2 0 13.17 14.77 0.28 o 5 2 0 1081.32 1132.09 5.71 o 6 2 0 85.34 88.48 0.72 o 7 2 0 46.87 47.95 0.69 o 8 2 0 8.52 8.96 0.56 o 9 2 0 305.64 314.47 3.95 o 10 2 0 0.13 -0.52 1.08 o 11 2 0 267.08 275.36 5.60 o 1 3 0 633.59 657.70 7.12 o 2 3 0 64.03 61.70 0.69 o 3 3 0 218.60 221.17 1.47 o 4 3 0 332.46 334.78 2.07 o 5 3 0 7.16 6.73 0.29 o 6 3 0 63.71 62.17 0.69 o 7 3 0 496.28 499.69 3.25 o 8 3 0 2.44 3.47 0.57 o 9 3 0 158.64 163.24 2.24 o 10 3 0 8.06 9.12 1.25 o 11 3 0 1.99 2.44 1.84 o 0 4 0 4689.92 4749.77 49.12 o 1 4 0 85.66 90.68 0.77 o 2 4 0 1590.06 1621.44 9.87 o 3 4 0 94.28 90.14 0.83 o 4 4 0 66.91 69.65 0.72 o 5 4 0 112.28 116.36 0.98 o 6 4 0 311.66 312.69 2.16 o 7 4 0 5.69 4.78 0.47 o 8 4 0 198.13 203.05 2.01 o 9 4 0 4.41 3.67 0.81 o 10 4 0 202.88 206.03 3.78 o 11 4 0 22.71 23.76 2.35 o 1 5 0 187.47 201.75 1.20 o 2 5 0 475.03 506.23 2.80 o 3 5 0 10.76 13.56 0.34 o 4 5 0 210.69 199.77 1.56 o 5 5 0 1.04 0.42 0.39 o 6 5 0 166.92 160.03 1.63 o 7 5 0 110.19 107.71 1.45 o 8 5 0 0.25 -0.04 0.67 o 9 5 0 17.14 17.55 1.06 o 10 5 0 184.10 183.35 3.27 o 0 6 0 52.24 59.70 0.82 o 1 6 0 110.51 95.60 0.76 o 2 6 0 142.85 143.18 1.01 o 3 6 0 938.04 902.64 5.05 o 4 6 0 19.15 18.20 0.45 o 5 6 0 401.55 407.47 2.72 o 6 6 0 16.70 18.80 0.58 o 7 6 0 15.60 16.37 0.69 o 8 6 0 35.98 34.81 0.96 o 9 6 0 18.14 18.13 0.99 o 10 6 0 3.94 3.03 1.02 o 1 7 0 970.09 943.56 5.64 o 2 7 0 3.97 2.72 0.34 o 3 7 0 258.33 261.73 1.95 o 4 7 0 36.87 36.09 0.60 o 5 7 0 50.60 51.44 0.76 o 6 7 0 35.60 37.40 0.76 o 7 7 0 161.66 161.47 1.64 o 8 7 0 8.02 8.61 0.79 o 9 7 0 119.47 118.60 1.75 o 0 8 0 276.44 278.80 2.91 o 1 8 0 0.48 1.23 0.38 o 2 8 0 62.75 63.38 0.85 o 3 8 0 40.56 39.36 0.70 o 4 8 0 5.34 6.67 0.51 o 5 8 0 70.83 71.52 1.18 o 6 8 0 134.45 135.41 1.50 o 7 8 0 0.20 0.45 0.66 o 8 8 0 189.73 185.08 2.26 o 9 8 0 1.74 1.80 1.01 o 1 9 0 4.01 3.93 0.53 o 2 9 0 94.28 97.04 1.31 o 3 9 0 11.07 10.61 0.61 o 4 9 0 231.90 236.93 2.06 o 5 9 0 5.04 4.02 0.64 o 6 9 0 106.21 103.55 1.48 o 7 9 0 0.28 0.02 0.77 o 8 9 0 2.44 2.18 1.07 o 0 10 0 0.93 0.17 0.87 o 1 10 0 117.42 111.28 1.40 o 2 10 0 19.80 19.62 0.80 o 3 10 0 217.14 213.44 2.08 o 4 10 0 0.61 1.05 0.72 o 5 10 0 54.43 56.95 1.14 o 6 10 0 59.41 58.30 1.27 o 7 10 0 14.17 14.93 1.12 o 1 11 0 444.52 447.25 4.34 o 2 11 0 20.50 21.23 0.96 o 3 11 0 0.89 1.19 0.80 o 4 11 0 4.67 3.73 0.89 o 5 11 0 5.06 3.86 1.00 o 6 11 0 0.08 0.62 1.13 o 0 12 0 7.56 6.94 1.72 o 1 12 0 0.14 -0.62 0.97 o 2 12 0 19.50 18.91 1.08 o 3 12 0 29.44 28.86 1.25 o 4 12 0 2.03 2.57 1.07 o 1 0 1 132.62 140.83 2.42 o 2 0 1 634.63 669.91 15.22 o 3 0 1 61.08 66.74 1.10 o 4 0 1 177.00 130.98 1.10 o 5 0 1 223.24 247.43 1.44 o 6 0 1 204.03 217.80 1.49 o 7 0 1 115.74 117.63 1.08 o 8 0 1 28.50 26.98 0.68 o 9 0 1 114.82 119.17 1.63 o 10 0 1 337.80 346.14 3.81 o 11 0 1 29.00 32.45 2.16 o -11 1 1 25.88 27.07 2.22 o -10 1 1 64.62 68.82 1.85 o -9 1 1 6.19 6.95 0.73 o -8 1 1 236.51 240.91 1.98 o -7 1 1 80.91 79.76 0.91 o -6 1 1 681.56 697.23 3.72 o -5 1 1 957.89 1027.14 5.36 o -4 1 1 12.34 13.07 0.32 o -3 1 1 2205.48 2457.12 18.43 o -2 1 1 861.85 930.24 14.97 o -1 1 1 1171.86 1263.15 19.96 o 0 1 1 282.50 343.69 5.53 o 1 1 1 1194.56 1254.71 28.23 o 2 1 1 872.32 953.07 21.23 o 3 1 1 2191.81 2424.03 23.15 o 4 1 1 11.79 11.95 0.34 o 5 1 1 954.74 1030.96 5.50 o 6 1 1 668.66 684.19 3.81 o 7 1 1 82.43 80.53 0.87 o 8 1 1 236.64 237.00 1.91 o 9 1 1 7.46 8.42 0.64 o 10 1 1 70.03 75.07 1.82 o 11 1 1 28.66 33.00 1.58 o -11 2 1 26.13 25.96 1.81 o -10 2 1 79.02 80.03 2.09 o -9 2 1 411.76 418.90 6.55 o -8 2 1 14.91 16.17 0.62 o -7 2 1 242.70 250.32 1.64 o -6 2 1 75.03 74.23 0.71 o -5 2 1 11.08 12.16 0.29 o -4 2 1 292.24 336.42 1.92 o -3 2 1 194.60 192.43 1.41 o -2 2 1 187.12 196.68 1.89 o -1 2 1 4870.58 5050.56 80.22 o 0 2 1 6130.30 6475.55 144.14 o 1 2 1 4823.39 5189.94 113.45 o 2 2 1 190.47 198.70 3.38 o 3 2 1 194.78 193.79 2.02 o 4 2 1 289.87 333.61 2.30 o 5 2 1 8.44 9.45 0.27 o 6 2 1 77.11 77.21 0.71 o 7 2 1 254.84 260.26 2.19 o 8 2 1 14.82 16.53 0.62 o 9 2 1 407.14 415.33 3.75 o 10 2 1 80.38 82.01 1.59 o 11 2 1 25.01 27.34 1.55 o -11 3 1 117.67 117.55 2.67 o -10 3 1 19.45 20.09 2.42 o -9 3 1 46.52 48.26 1.14 o -8 3 1 126.92 127.53 1.60 o -7 3 1 31.79 32.36 0.61 o -6 3 1 423.06 423.08 2.65 o -5 3 1 256.58 252.16 1.56 o -4 3 1 142.04 155.77 1.07 o -3 3 1 949.19 937.85 5.38 o -2 3 1 219.71 235.70 2.11 o -1 3 1 1733.70 1837.33 15.80 o 0 3 1 57.05 50.20 0.74 o 1 3 1 1707.71 1805.79 31.27 o 2 3 1 228.15 240.85 1.75 o 3 3 1 950.49 944.91 5.82 o 4 3 1 144.70 159.52 1.11 o 5 3 1 257.95 253.08 1.62 o 6 3 1 425.10 422.07 2.64 o 7 3 1 30.84 31.47 0.65 o 8 3 1 122.90 123.78 1.49 o 9 3 1 43.69 45.68 1.13 o 10 3 1 20.92 19.70 1.23 o 11 3 1 113.59 110.68 3.75 o -11 4 1 9.91 10.70 2.15 o -10 4 1 152.08 148.91 2.86 o -9 4 1 10.36 10.22 0.76 o -8 4 1 6.27 7.35 0.58 o -7 4 1 38.35 37.86 0.68 o -6 4 1 182.44 185.28 1.45 o -5 4 1 242.69 246.98 1.76 o -4 4 1 474.76 481.50 2.92 o -3 4 1 174.23 170.84 1.18 o -2 4 1 383.50 376.55 2.22 o -1 4 1 62.12 70.77 0.68 o 0 4 1 470.90 523.53 3.59 o 1 4 1 64.98 73.07 0.78 o 2 4 1 399.65 393.57 2.60 o 3 4 1 171.35 171.28 1.27 o 4 4 1 473.99 483.45 3.01 o 5 4 1 243.20 251.91 1.75 o 6 4 1 182.51 185.86 1.50 o 7 4 1 37.38 36.41 0.75 o 8 4 1 6.59 7.06 0.63 o 9 4 1 10.07 9.30 0.94 o 10 4 1 154.16 156.00 2.61 o 11 4 1 9.99 10.19 2.03 o -10 5 1 32.19 32.35 1.64 o -9 5 1 8.92 9.79 0.92 o -8 5 1 209.61 214.72 2.31 o -7 5 1 33.78 34.08 0.81 o -6 5 1 219.92 216.72 1.81 o -5 5 1 447.35 433.15 3.07 o -4 5 1 51.16 49.25 0.68 o -3 5 1 390.11 384.73 2.29 o -2 5 1 578.51 565.49 3.23 o -1 5 1 109.67 114.16 0.74 o 0 5 1 1416.58 1408.38 7.39 o 1 5 1 107.84 111.36 0.87 o 2 5 1 580.75 572.97 3.23 o 3 5 1 388.20 384.45 2.28 o 4 5 1 50.92 50.19 0.62 o 5 5 1 445.49 432.27 2.92 o 6 5 1 216.74 211.89 1.89 o 7 5 1 33.99 34.49 0.82 o 8 5 1 209.04 213.86 2.32 o 9 5 1 8.86 8.81 0.98 o 10 5 1 33.73 34.86 1.64 o -10 6 1 6.73 7.69 1.32 o -9 6 1 150.63 150.76 3.24 o -8 6 1 5.57 5.58 0.79 o -7 6 1 219.45 218.17 2.18 o -6 6 1 181.06 178.19 1.71 o -5 6 1 52.47 50.88 0.73 o -4 6 1 343.79 337.81 2.19 o -3 6 1 84.32 85.33 0.81 o -2 6 1 42.55 40.69 0.51 o -1 6 1 365.95 363.95 2.17 o 0 6 1 43.48 43.59 0.52 o 1 6 1 366.23 366.71 2.04 o 2 6 1 44.50 43.81 0.52 o 3 6 1 82.04 83.86 0.79 o 4 6 1 342.84 335.51 2.26 o 5 6 1 55.21 53.65 0.97 o 6 6 1 181.90 177.39 1.61 o 7 6 1 221.27 222.44 2.05 o 8 6 1 5.44 5.26 0.70 o 9 6 1 150.59 148.09 1.85 o 10 6 1 7.62 6.09 1.27 o -9 7 1 50.85 52.14 1.23 o -8 7 1 20.93 22.22 0.88 o -7 7 1 0.36 0.57 0.62 o -6 7 1 63.26 60.33 0.95 o -5 7 1 65.33 65.60 0.89 o -4 7 1 50.49 49.45 0.75 o -3 7 1 333.79 334.64 2.35 o -2 7 1 22.73 21.19 0.47 o -1 7 1 176.47 184.61 1.33 o 0 7 1 125.93 118.85 0.95 o 1 7 1 172.18 180.73 1.32 o 2 7 1 21.73 20.02 0.47 o 3 7 1 329.54 330.49 2.24 o 4 7 1 51.24 49.76 0.71 o 5 7 1 67.81 69.90 0.94 o 6 7 1 62.85 60.58 0.95 o 7 7 1 0.57 0.70 0.65 o 8 7 1 21.06 21.88 0.90 o 9 7 1 49.91 50.01 1.22 o -9 8 1 17.04 16.64 1.13 o -8 8 1 7.14 7.28 0.84 o -7 8 1 68.10 65.22 1.20 o -6 8 1 148.89 150.16 1.58 o -5 8 1 49.04 47.20 0.93 o -4 8 1 290.80 287.97 2.19 o -3 8 1 20.80 19.00 0.56 o -2 8 1 219.74 212.30 1.79 o -1 8 1 90.99 83.21 0.88 o 0 8 1 43.40 42.68 0.68 o 1 8 1 86.07 78.65 0.92 o 2 8 1 226.23 218.66 1.64 o 3 8 1 19.99 18.60 0.56 o 4 8 1 289.32 286.24 2.19 o 5 8 1 47.14 44.19 0.84 o 6 8 1 147.79 149.86 1.65 o 7 8 1 69.19 71.25 1.23 o 8 8 1 6.94 7.09 0.87 o 9 8 1 17.51 17.50 1.14 o -8 9 1 88.87 88.18 1.86 o -7 9 1 2.35 2.52 0.84 o -6 9 1 43.30 45.13 1.03 o -5 9 1 46.70 48.72 0.96 o -4 9 1 8.83 9.00 0.64 o -3 9 1 17.48 18.72 0.68 o -2 9 1 263.53 255.90 2.13 o -1 9 1 104.28 97.64 1.22 o 0 9 1 646.43 631.36 4.35 o 1 9 1 102.44 95.99 1.16 o 2 9 1 271.52 264.14 2.13 o 3 9 1 17.60 18.38 0.71 o 4 9 1 8.92 9.81 0.67 o 5 9 1 47.08 47.40 0.99 o 6 9 1 42.58 44.38 1.03 o 7 9 1 2.51 2.03 0.82 o 8 9 1 85.35 86.95 1.85 o -7 10 1 139.10 137.60 2.43 o -6 10 1 41.67 43.68 1.16 o -5 10 1 28.33 27.60 0.96 o -4 10 1 137.23 136.58 1.57 o -3 10 1 23.74 25.94 0.80 o -2 10 1 15.67 14.48 0.75 o -1 10 1 49.21 47.81 1.02 o 0 10 1 21.72 19.47 0.77 o 1 10 1 44.86 44.50 0.89 o 2 10 1 14.72 14.43 0.75 o 3 10 1 23.30 24.70 0.86 o 4 10 1 139.48 137.52 1.75 o 5 10 1 28.33 29.39 1.00 o 6 10 1 41.06 43.70 1.24 o 7 10 1 143.03 147.37 2.27 o -6 11 1 24.14 24.05 1.22 o -5 11 1 37.73 39.13 1.21 o -4 11 1 2.67 2.22 0.84 o -3 11 1 100.98 103.10 1.55 o -2 11 1 15.19 14.96 0.92 o -1 11 1 41.65 43.25 1.18 o 0 11 1 34.65 36.41 1.12 o 1 11 1 42.33 46.24 1.07 o 2 11 1 15.04 14.25 0.91 o 3 11 1 100.50 102.06 1.62 o 4 11 1 2.71 3.96 0.90 o 5 11 1 36.99 38.51 1.20 o 6 11 1 23.66 23.80 1.52 o -4 12 1 91.83 90.51 2.12 o -3 12 1 21.25 21.56 1.14 o -2 12 1 36.82 38.32 1.30 o -1 12 1 44.89 44.81 1.33 o 0 12 1 5.68 6.90 1.06 o 1 12 1 44.66 46.19 1.65 o 2 12 1 36.55 36.09 1.28 o 3 12 1 21.20 23.44 1.29 o 4 12 1 91.14 94.61 1.99 o 0 0 2 518.99 651.54 14.80 o 1 0 2 1713.43 1799.87 28.46 o 2 0 2 2372.02 2516.39 48.84 o 3 0 2 289.95 349.65 3.27 o 4 0 2 152.42 192.01 1.43 o 5 0 2 71.27 77.37 0.65 o 6 0 2 425.72 446.54 2.77 o 7 0 2 34.95 35.23 0.74 o 8 0 2 190.23 202.22 1.77 o 9 0 2 96.39 97.39 1.30 o 10 0 2 31.42 33.55 1.09 o 11 0 2 0.35 0.20 1.28 o -11 1 2 15.86 15.73 1.76 o -10 1 2 92.41 94.75 1.82 o -9 1 2 217.69 220.80 2.35 o -8 1 2 13.21 13.41 0.62 o -7 1 2 282.85 265.94 1.77 o -6 1 2 912.56 946.27 4.96 o -5 1 2 185.59 204.02 1.25 o -4 1 2 1479.78 1593.00 8.70 o -3 1 2 604.65 675.34 5.26 o -2 1 2 567.65 603.51 11.81 o -1 1 2 2301.90 2414.06 63.23 o 1 1 2 2313.65 2446.19 77.19 o 2 1 2 583.55 620.87 9.94 o 3 1 2 620.40 687.35 5.27 o 4 1 2 1481.18 1593.04 8.69 o 5 1 2 184.89 203.84 1.25 o 6 1 2 902.70 929.36 5.11 o 7 1 2 282.03 266.95 1.85 o 8 1 2 13.60 13.20 0.56 o 9 1 2 213.90 214.52 2.30 o 10 1 2 90.25 90.23 1.77 o 11 1 2 15.57 13.67 1.27 o -11 2 2 145.62 142.67 3.41 o -10 2 2 39.66 41.51 1.63 o -9 2 2 37.65 36.68 1.23 o -8 2 2 47.28 43.38 1.08 o -7 2 2 15.66 14.94 0.41 o -6 2 2 1.40 2.32 0.27 o -5 2 2 48.92 48.84 0.53 o -4 2 2 119.64 133.81 0.86 o -3 2 2 791.44 789.20 5.12 o -2 2 2 63.56 72.64 0.84 o -1 2 2 948.29 1007.94 16.03 o 0 2 2 671.18 712.40 11.37 o 1 2 2 950.54 1008.09 16.08 o 2 2 2 60.81 69.56 0.84 o 3 2 2 793.58 793.34 7.00 o 4 2 2 114.56 127.90 0.98 o 5 2 2 60.67 62.51 0.57 o 6 2 2 1.62 2.76 0.31 o 7 2 2 16.40 14.49 0.47 o 8 2 2 46.82 42.80 0.83 o 9 2 2 38.24 40.06 0.99 o 10 2 2 39.30 41.01 1.28 o 11 2 2 142.82 143.07 2.76 o -11 3 2 29.09 30.75 1.68 o -10 3 2 50.38 53.08 1.56 o -9 3 2 123.60 123.52 2.14 o -8 3 2 51.89 56.16 0.94 o -7 3 2 302.57 308.93 2.15 o -6 3 2 822.40 813.46 4.94 o -5 3 2 502.11 512.79 2.90 o -4 3 2 1232.79 1284.52 7.07 o -3 3 2 628.38 638.71 3.72 o -2 3 2 278.15 274.04 1.97 o -1 3 2 813.54 840.53 9.03 o 0 3 2 36.83 41.12 0.75 o 1 3 2 819.84 847.44 8.86 o 2 3 2 273.10 270.15 2.08 o 3 3 2 624.93 638.15 3.99 o 4 3 2 1227.25 1282.32 7.55 o 5 3 2 512.02 519.22 3.23 o 6 3 2 819.98 809.00 5.17 o 7 3 2 304.88 305.50 2.18 o 8 3 2 50.92 54.25 1.34 o 9 3 2 125.01 128.71 2.04 o 10 3 2 52.75 54.09 1.44 o 11 3 2 30.43 32.05 1.52 o -11 4 2 4.31 3.70 1.63 o -10 4 2 22.67 24.38 1.34 o -9 4 2 34.24 33.29 1.26 o -8 4 2 322.15 316.55 2.53 o -7 4 2 80.31 76.64 0.96 o -6 4 2 223.32 222.11 1.69 o -5 4 2 345.39 336.18 2.34 o -4 4 2 283.38 293.03 1.88 o -3 4 2 178.39 178.04 1.21 o -2 4 2 313.78 304.12 1.92 o -1 4 2 95.16 96.45 0.70 o 0 4 2 1656.03 1637.21 10.30 o 1 4 2 94.67 95.69 1.06 o 2 4 2 306.85 298.47 2.00 o 3 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