#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:09:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180972 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/52/2205299.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_2205299_Fobs loop_ _publ_author_name 'Weber, Frank' 'Wolmersh\"auser, Gotthelf' 'Sitzmann, Helmut' _publ_section_title ; The tris(dimethoxyethane) adduct of strontium iodide ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m512 _journal_page_last m513 _journal_volume 61 _journal_year 2005 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.697 _cell_angle_gamma 90.000 _cell_length_a 8.5222 _cell_length_b 10.6245 _cell_length_c 12.3742 _exptl_crystal_F_000 588.00 _reflns_d_resolution_high 0.8200 _cod_data_source_file lh6326Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2005.Weber in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.68 _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+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 0 -12 0 740.07 668.07 201.70 o 1 -12 0 99.48 85.41 24.07 o 2 -12 0 132.25 134.47 28.01 o 3 -12 0 273.83 243.14 23.23 o 1 -11 0 391.83 381.39 60.62 o 2 -11 0 159.62 159.38 28.58 o 3 -11 0 25.96 16.38 28.17 o 4 -11 0 155.22 110.63 23.38 o 5 -11 0 80.70 77.61 26.11 o 0 -10 0 2495.84 2450.22 286.97 o 1 -10 0 331.56 322.78 36.67 o 2 -10 0 314.31 335.52 53.33 o 3 -10 0 347.22 284.24 54.59 o 4 -10 0 420.86 375.90 57.97 o 5 -10 0 124.78 108.01 27.16 o 6 -10 0 402.37 383.47 25.73 o 1 -9 0 657.71 643.94 59.09 o 2 -9 0 284.95 288.71 28.14 o 3 -9 0 97.36 117.16 27.77 o 4 -9 0 337.88 328.27 19.30 o 5 -9 0 93.63 110.34 26.29 o 6 -9 0 135.32 161.08 26.15 o 7 -9 0 59.49 68.16 21.02 o 0 -8 0 5583.53 5306.63 1131.42 o 1 -8 0 474.13 464.33 49.73 o 2 -8 0 1332.78 1344.32 123.65 o 3 -8 0 820.68 834.01 60.55 o 4 -8 0 1509.58 1332.09 170.29 o 5 -8 0 589.84 487.48 25.84 o 6 -8 0 525.05 553.46 80.34 o 7 -8 0 571.09 560.75 57.22 o 8 -8 0 70.41 109.68 29.74 o 1 -7 0 1306.68 1206.46 130.13 o 2 -7 0 1132.61 1156.13 21.19 o 3 -7 0 101.17 106.57 22.44 o 4 -7 0 1472.82 1531.71 23.74 o 5 -7 0 269.12 253.51 39.69 o 6 -7 0 199.79 196.80 20.31 o 7 -7 0 75.15 54.99 18.46 o 8 -7 0 59.57 21.38 24.35 o 0 -6 0 21923.69 22836.06 2960.32 o 1 -6 0 1094.97 1081.56 62.78 o 2 -6 0 2705.91 2703.69 172.71 o 3 -6 0 1039.86 1103.52 21.54 o 4 -6 0 2551.32 2442.64 143.34 o 5 -6 0 769.69 738.44 58.19 o 6 -6 0 1920.93 1805.94 20.75 o 7 -6 0 1319.17 1194.79 37.08 o 8 -6 0 72.88 46.23 18.68 o 9 -6 0 7.80 14.76 14.97 o 1 -5 0 2697.28 2607.02 201.08 o 2 -5 0 2989.77 3014.11 54.55 o 3 -5 0 381.41 424.11 21.09 o 4 -5 0 1753.78 1889.87 54.31 o 5 -5 0 102.76 93.98 18.29 o 6 -5 0 348.08 327.91 27.08 o 7 -5 0 191.49 155.37 17.72 o 8 -5 0 7.67 -15.65 19.33 o 9 -5 0 29.70 36.62 16.83 o 1 -4 0 3431.82 3442.55 197.00 o 2 -4 0 3965.92 3925.64 289.79 o 3 -4 0 613.15 634.10 30.80 o 4 -4 0 5884.48 5726.81 355.33 o 5 -4 0 2351.77 2302.59 125.67 o 6 -4 0 2341.99 2204.68 156.28 o 7 -4 0 2111.40 1959.41 16.76 o 8 -4 0 43.70 45.86 17.61 o 9 -4 0 21.42 42.26 20.00 o 1 -3 0 3839.59 3782.94 192.95 o 2 -3 0 2959.74 3209.90 48.22 o 3 -3 0 1835.66 1787.08 87.50 o 4 -3 0 2539.83 2517.59 111.09 o 5 -3 0 121.07 147.63 14.35 o 6 -3 0 522.12 479.54 36.14 o 7 -3 0 530.28 472.32 46.10 o 8 -3 0 37.37 53.50 18.23 o 9 -3 0 14.34 14.54 17.08 o 10 -3 0 39.36 33.92 18.14 o 1 -2 0 3112.27 2859.23 175.44 o 2 -2 0 14283.08 15456.17 166.39 o 3 -2 0 5158.85 4931.69 169.67 o 4 -2 0 6410.39 6479.66 179.20 o 5 -2 0 4161.40 4365.60 128.28 o 6 -2 0 3945.37 3863.24 160.65 o 7 -2 0 3917.85 3884.74 206.68 o 8 -2 0 77.35 75.60 16.63 o 9 -2 0 10.00 15.58 18.98 o 10 -2 0 190.58 165.46 18.71 o 1 -1 0 4582.59 4192.07 245.74 o 2 -1 0 19254.16 20826.21 1368.66 o 3 -1 0 2753.01 2686.86 94.55 o 4 -1 0 6368.56 6815.35 359.28 o 5 -1 0 122.10 147.09 14.54 o 6 -1 0 491.64 502.56 34.31 o 7 -1 0 361.47 376.47 18.19 o 8 -1 0 20.10 19.10 14.48 o 9 -1 0 43.52 30.93 16.83 o 10 -1 0 49.66 50.57 17.90 o 2 0 0 8416.92 8080.44 554.79 o 3 0 0 236.57 242.30 11.74 o 4 0 0 13452.76 13221.51 589.32 o 5 0 0 3759.89 3711.49 181.67 o 6 0 0 4589.10 4524.66 331.70 o 7 0 0 2999.49 2955.70 137.66 o 8 0 0 28.96 31.67 12.64 o 9 0 0 26.32 5.18 19.07 o 10 0 0 200.25 182.54 16.48 o 1 1 0 4702.19 4356.22 235.30 o 2 1 0 19590.79 18602.53 62.47 o 3 1 0 2797.27 2677.69 156.74 o 4 1 0 6422.98 6583.10 439.70 o 5 1 0 144.87 166.50 16.55 o 6 1 0 357.61 379.46 29.24 o 7 1 0 364.29 346.37 26.23 o 8 1 0 47.88 44.44 14.42 o 9 1 0 64.97 60.32 16.60 o 10 1 0 46.87 55.37 17.82 o 1 2 0 2841.86 2545.39 386.49 o 2 2 0 13832.76 14393.72 1500.01 o 3 2 0 5162.94 4944.55 427.20 o 4 2 0 6521.76 6789.46 357.12 o 5 2 0 4211.23 4201.81 62.72 o 6 2 0 3688.01 3966.42 173.76 o 7 2 0 3807.09 3761.03 322.90 o 8 2 0 116.67 99.89 15.95 o 9 2 0 7.58 13.43 19.01 o 10 2 0 185.39 191.70 27.41 o 1 3 0 3750.46 3764.90 155.04 o 2 3 0 3270.40 3208.44 543.28 o 3 3 0 1927.08 2017.00 114.74 o 4 3 0 2571.17 2612.33 167.63 o 5 3 0 275.51 242.88 16.70 o 6 3 0 468.24 495.19 43.51 o 7 3 0 530.79 557.57 43.28 o 8 3 0 84.24 89.25 18.23 o 9 3 0 42.74 50.55 16.92 o 10 3 0 37.95 12.06 15.21 o 1 4 0 3617.26 3606.44 248.60 o 2 4 0 3900.45 4175.42 503.21 o 3 4 0 695.23 759.72 49.69 o 4 4 0 5642.48 5894.26 497.26 o 5 4 0 2366.59 2255.10 60.37 o 6 4 0 2289.07 2400.22 205.75 o 7 4 0 2021.93 2019.76 151.24 o 8 4 0 38.74 25.26 17.67 o 9 4 0 15.08 42.45 16.51 o 1 5 0 2492.85 2503.36 91.30 o 2 5 0 3496.18 3402.88 188.42 o 3 5 0 457.23 521.35 73.78 o 4 5 0 1941.13 1900.90 31.51 o 5 5 0 110.35 116.33 22.41 o 6 5 0 361.20 347.77 27.11 o 7 5 0 200.88 187.86 17.77 o 8 5 0 11.17 4.71 18.92 o 9 5 0 71.02 79.48 19.36 o 0 6 0 20898.52 20641.40 63.29 o 1 6 0 1157.19 1086.21 19.91 o 2 6 0 2661.31 2830.86 224.28 o 3 6 0 1291.01 1268.86 30.22 o 4 6 0 2551.38 2611.35 35.68 o 5 6 0 729.09 813.54 131.44 o 6 6 0 1786.65 2071.78 271.39 o 7 6 0 1206.62 1179.47 84.00 o 8 6 0 100.60 90.58 18.55 o 9 6 0 7.85 5.52 16.87 o 1 7 0 1100.07 1033.09 19.64 o 2 7 0 1511.43 1409.97 30.19 o 3 7 0 151.51 204.49 31.54 o 4 7 0 1592.47 1857.87 189.86 o 5 7 0 302.56 303.15 56.73 o 6 7 0 135.06 189.28 30.56 o 7 7 0 78.19 89.59 20.59 o 8 7 0 86.82 56.08 46.93 o 0 8 0 5308.08 5512.42 103.67 o 1 8 0 536.67 522.81 31.30 o 2 8 0 1236.28 1380.56 106.13 o 3 8 0 827.55 891.11 176.48 o 4 8 0 1525.46 1720.34 114.99 o 5 8 0 586.42 600.62 109.23 o 6 8 0 456.84 564.98 130.12 o 7 8 0 518.28 673.37 151.06 o 8 8 0 93.22 76.54 18.72 o 1 9 0 545.02 552.21 39.22 o 2 9 0 420.48 411.17 28.24 o 3 9 0 144.55 181.08 27.02 o 4 9 0 406.54 478.73 68.82 o 5 9 0 111.68 137.06 49.81 o 6 9 0 99.74 104.05 25.89 o 7 9 0 59.04 60.26 19.70 o 0 10 0 2335.75 2251.71 299.24 o 1 10 0 382.30 363.86 25.19 o 2 10 0 281.36 344.12 26.68 o 3 10 0 489.92 528.80 21.55 o 4 10 0 418.69 485.82 23.24 o 5 10 0 113.02 122.14 26.80 o 6 10 0 365.44 421.72 25.29 o 1 11 0 285.40 297.60 24.21 o 2 11 0 270.27 256.18 36.62 o 3 11 0 30.69 70.67 27.78 o 4 11 0 202.99 226.64 27.50 o 5 11 0 76.25 76.48 25.77 o 0 12 0 615.05 593.75 69.20 o 1 12 0 105.53 108.99 23.99 o 2 12 0 125.28 150.91 27.84 o 3 12 0 293.87 315.28 27.41 o -3 -12 1 111.70 108.01 28.30 o -2 -12 1 267.72 266.71 36.27 o -1 -12 1 246.84 224.86 26.07 o 0 -12 1 47.33 60.89 23.72 o 1 -12 1 87.82 83.54 23.16 o 2 -12 1 208.61 216.17 37.54 o 3 -12 1 263.49 230.62 111.82 o -5 -11 1 88.99 22.92 21.66 o -4 -11 1 209.34 238.43 33.66 o -3 -11 1 142.58 157.64 29.51 o -2 -11 1 6.19 -10.07 26.94 o -1 -11 1 811.58 810.19 103.57 o 0 -11 1 429.55 416.26 49.45 o 1 -11 1 214.12 208.78 29.07 o 2 -11 1 104.16 73.21 27.87 o 3 -11 1 372.69 324.42 95.92 o 4 -11 1 377.89 385.90 33.29 o 5 -11 1 97.54 70.00 22.01 o -6 -10 1 154.02 104.73 17.98 o -5 -10 1 216.99 200.71 32.35 o -4 -10 1 223.48 191.56 29.28 o -3 -10 1 442.25 438.81 68.24 o -2 -10 1 255.19 267.15 24.38 o -1 -10 1 569.01 570.51 58.73 o 0 -10 1 40.68 40.88 17.29 o 1 -10 1 160.35 149.33 18.77 o 2 -10 1 154.21 195.63 25.97 o 3 -10 1 698.28 761.97 26.46 o 4 -10 1 43.51 55.11 27.67 o 5 -10 1 349.35 390.04 27.55 o 6 -10 1 84.77 74.45 20.58 o -7 -9 1 443.46 377.01 59.30 o -6 -9 1 69.23 75.03 26.02 o -5 -9 1 347.11 308.39 52.23 o -4 -9 1 276.72 328.66 26.86 o -3 -9 1 619.63 680.56 56.73 o -2 -9 1 42.11 45.17 18.42 o -1 -9 1 2775.44 2573.96 278.10 o 0 -9 1 903.87 894.33 99.61 o 1 -9 1 928.85 964.84 82.65 o 2 -9 1 210.54 219.48 23.98 o 3 -9 1 782.58 811.11 24.29 o 4 -9 1 461.79 476.03 45.55 o 5 -9 1 196.67 230.38 28.33 o 6 -9 1 516.32 524.26 38.39 o 7 -9 1 145.01 164.57 36.05 o -8 -8 1 288.12 275.54 24.14 o -7 -8 1 41.99 20.79 20.63 o -6 -8 1 47.39 56.47 29.67 o -5 -8 1 196.59 228.28 29.89 o -4 -8 1 279.15 259.48 17.13 o -3 -8 1 742.23 666.31 122.01 o -2 -8 1 1680.11 1398.19 254.72 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