#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201708.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_2201708_Fobs loop_ _publ_author_name 'Bi, Wenhua' 'Sun, Daofeng' 'Cao, Rong' 'Chen, Jiutong' 'Hong, Maochun' _publ_section_title ; Bis(dicyclohexylammonium) tungstate dihydrate, [NH~2~(C~6~H~11~)~2~]~2~[WO~4~]·2H~2~O ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m611 _journal_page_last m612 _journal_volume 58 _journal_year 2002 _space_group_IT_number 122 _symmetry_space_group_name_Hall 'I -4 2bw' _symmetry_space_group_name_H-M 'I -4 2 d' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.7053 _cell_length_b 12.7053 _cell_length_c 17.6737 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.8422 _[local]_cod_data_source_file ya6115Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bb in I-42d' _shelx_refln_list_code 4 _shelx_f_calc_maximum 361.89 _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' 'y, -x, -z' '-y, x, -z' '-x+1/2, y, -z+3/4' 'x+1/2, -y, -z+3/4' '-y+1/2, -x, z+3/4' 'y+1/2, x, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1, y+1/2, -z+5/4' 'x+1, -y+1/2, -z+5/4' '-y+1, -x+1/2, z+5/4' 'y+1, x+1/2, z+5/4' 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 2 0 49926.88 51388.17 1352.85 o 2 2 0 26306.69 28123.78 515.32 o 1 3 0 2723.61 3599.43 60.96 o 0 4 0 61361.87 62453.57 2275.21 o 2 4 0 48430.89 48075.95 964.70 o 4 4 0 29437.82 29561.19 559.00 o 1 5 0 129.61 274.73 41.86 o 3 5 0 1226.06 1319.46 48.31 o 0 6 0 32649.77 32194.47 982.70 o 2 6 0 35776.88 34114.36 453.52 o 4 6 0 42498.59 42628.69 565.40 o 6 6 0 24579.32 26002.76 512.07 o 1 7 0 1608.77 1631.82 68.40 o 3 7 0 769.20 740.64 30.88 o 5 7 0 0.00 73.62 31.99 o 0 8 0 36004.39 36408.84 690.89 o 2 8 0 36910.46 37638.84 506.12 o 4 8 0 29913.02 30997.50 425.29 o 6 8 0 11764.21 12191.51 192.29 o 8 8 0 16771.45 17601.08 577.94 o 1 9 0 27.63 47.24 23.21 o 3 9 0 726.50 848.37 51.47 o 5 9 0 46.37 79.01 36.14 o 7 9 0 508.34 637.61 184.81 o 0 10 0 25067.14 26623.50 531.89 o 2 10 0 19469.06 19835.78 519.32 o 4 10 0 30396.60 30781.87 828.03 o 6 10 0 16610.27 17934.68 412.06 o 8 10 0 13563.06 14216.09 1032.98 o 10 10 0 3447.28 3599.47 231.38 o 1 11 0 127.94 188.30 77.98 o 3 11 0 46.42 21.28 199.86 o 5 11 0 252.24 378.59 69.87 o 7 11 0 75.51 223.90 172.14 o 9 11 0 91.35 227.28 124.32 o 0 12 0 12971.25 13320.56 457.38 o 2 12 0 8421.27 8865.16 414.75 o 4 12 0 8324.51 8575.71 677.41 o 6 12 0 10605.17 11548.86 308.54 o 8 12 0 7131.50 7582.64 337.53 o 1 13 0 99.37 180.52 65.04 o 3 13 0 18.60 13.37 70.06 o 5 13 0 25.70 384.10 323.99 o 7 13 0 36.06 190.71 80.90 o 0 14 0 5466.92 5144.61 257.96 o 2 14 0 9747.23 9530.32 360.64 o 4 14 0 6339.84 6529.79 313.53 o 1 15 0 149.75 164.46 181.82 o 0 1 1 56457.21 54214.75 957.74 o -1 2 1 71544.48 69190.17 783.37 o 1 2 1 62263.91 60034.37 883.10 o -2 3 1 68877.66 68307.95 872.07 o 0 3 1 15603.79 14961.62 324.54 o 2 3 1 67167.38 66506.97 1113.63 o -3 4 1 7293.22 6851.05 133.01 o -1 4 1 26335.00 26080.16 343.54 o 1 4 1 24340.74 24919.07 379.76 o 3 4 1 8487.46 8176.94 121.36 o -4 5 1 15688.91 15521.66 255.69 o -2 5 1 23942.56 23560.83 335.20 o 0 5 1 24868.36 24587.64 328.17 o 2 5 1 24725.36 24245.83 443.71 o 4 5 1 14020.90 14116.51 450.12 o -5 6 1 14736.74 14793.63 219.36 o -3 6 1 18341.45 18784.55 279.43 o -1 6 1 16076.22 16417.28 229.54 o 1 6 1 18591.31 18466.00 255.62 o 3 6 1 19959.32 20403.56 283.40 o 5 6 1 17222.08 17761.96 253.52 o -6 7 1 15764.28 16079.41 502.86 o -4 7 1 13655.47 13349.68 224.14 o -2 7 1 20508.48 20674.34 380.36 o 0 7 1 17725.33 18840.01 295.40 o 2 7 1 19358.55 19666.29 277.05 o 4 7 1 13239.16 13364.01 339.18 o 6 7 1 15300.09 16519.51 292.13 o -7 8 1 7883.68 7977.34 228.08 o -5 8 1 14521.57 14788.44 265.55 o -3 8 1 15317.89 16077.90 349.38 o -1 8 1 21915.90 21626.06 302.80 o 1 8 1 23401.88 23134.46 322.47 o 3 8 1 15899.65 16257.36 313.92 o 5 8 1 13935.12 14391.56 316.15 o 7 8 1 6197.05 6670.73 202.08 o -6 9 1 8293.63 8057.68 474.36 o -4 9 1 12902.45 12531.73 421.00 o -2 9 1 15994.46 16243.97 545.28 o 0 9 1 13110.09 13059.61 198.14 o 2 9 1 16106.68 16358.61 414.45 o 4 9 1 10878.56 10847.42 266.97 o 6 9 1 8909.71 8738.25 237.99 o 8 9 1 9838.85 9659.18 260.16 o -9 10 1 3900.85 3546.96 330.35 o -7 10 1 4570.88 4865.23 176.75 o -5 10 1 13179.49 12804.25 449.80 o -3 10 1 9204.95 8637.85 179.02 o -1 10 1 10751.46 11215.52 179.95 o 1 10 1 11471.42 11722.96 186.55 o 3 10 1 9526.29 9568.28 266.99 o 5 10 1 11960.70 11816.90 441.13 o 7 10 1 5103.07 5348.62 363.38 o 9 10 1 3952.65 3894.39 194.25 o -10 11 1 2400.04 2591.54 217.42 o -8 11 1 4166.57 4056.90 165.69 o -6 11 1 5537.65 5720.18 465.62 o -4 11 1 8766.07 8424.25 257.94 o -2 11 1 6178.74 6118.95 166.89 o 0 11 1 8357.45 8428.82 178.88 o 2 11 1 6560.35 6283.06 458.01 o 4 11 1 9179.34 9200.68 299.97 o 6 11 1 5679.03 6047.62 276.38 o 8 11 1 4213.48 4134.49 162.51 o 10 11 1 2656.87 2830.30 145.80 o -9 12 1 3823.15 3982.85 520.10 o -7 12 1 3717.94 4171.76 170.87 o -5 12 1 6293.33 6505.16 344.37 o -3 12 1 6042.01 5963.84 149.02 o -1 12 1 6323.26 6132.44 180.91 o 1 12 1 6823.79 6729.27 200.68 o 3 12 1 6608.63 6800.66 351.11 o 5 12 1 6141.94 6585.47 207.13 o 7 12 1 3338.42 3873.20 218.15 o 9 12 1 3464.99 3573.63 430.52 o -6 13 1 4264.90 4487.44 429.60 o -4 13 1 3397.80 3415.90 112.63 o -2 13 1 5138.22 5352.07 180.35 o 0 13 1 4623.70 4267.32 322.03 o 2 13 1 5094.02 4748.72 185.03 o 4 13 1 3750.65 3888.49 224.60 o 6 13 1 4577.36 4734.52 382.04 o -5 14 1 2899.66 3210.61 223.52 o -3 14 1 3155.45 3070.93 315.65 o -1 14 1 2530.57 2527.70 203.41 o 1 14 1 2303.28 1859.03 243.83 o 3 14 1 3069.77 3092.45 211.91 o 5 14 1 2944.82 2781.86 208.61 o 0 15 1 1117.16 1126.77 111.03 o -1 1 2 65868.55 70284.76 1257.18 o 1 1 2 56027.68 59460.77 1907.93 o 0 2 2 739.98 1052.94 24.93 o -3 3 2 54282.16 52605.86 2439.44 o -1 3 2 105516.50 103142.58 1484.35 o 1 3 2 103998.38 102307.90 2543.58 o 3 3 2 70488.99 67886.01 2780.72 o -2 4 2 7409.27 7979.36 103.48 o 0 4 2 2150.29 2137.42 41.72 o 2 4 2 7403.74 8155.63 141.71 o -5 5 2 19002.70 18729.89 513.57 o -3 5 2 38848.36 37971.36 445.67 o -1 5 2 49512.71 49255.79 766.40 o 1 5 2 50064.82 50263.37 652.80 o 3 5 2 36544.48 35065.72 540.29 o 5 5 2 16472.51 16421.34 326.83 o -4 6 2 1070.49 1151.25 38.20 o -2 6 2 738.05 803.16 38.19 o 0 6 2 1284.39 1410.22 56.23 o 2 6 2 737.96 768.08 51.34 o 4 6 2 1072.59 1088.68 74.61 o -7 7 2 44768.72 45764.23 877.42 o -5 7 2 27364.08 27698.92 437.15 o -3 7 2 31125.68 30942.41 418.13 o -1 7 2 36828.76 35161.75 1218.09 o 1 7 2 38907.93 38154.30 508.24 o 3 7 2 31368.46 31011.32 421.13 o 5 7 2 28811.07 29320.60 468.95 o 7 7 2 39094.01 42449.43 1185.74 o -6 8 2 927.67 949.99 73.41 o -4 8 2 199.35 127.91 30.74 o -2 8 2 649.82 571.42 54.31 o 0 8 2 1428.29 1270.25 41.39 o 2 8 2 649.57 647.63 34.05 o 4 8 2 198.70 221.64 50.39 o 6 8 2 927.54 836.57 75.54 o -9 9 2 7207.59 7729.73 335.20 o -7 9 2 15859.97 15201.66 410.11 o -5 9 2 18735.68 18902.91 331.44 o -3 9 2 24660.44 25411.73 1039.92 o -1 9 2 28136.61 28271.60 410.12 o 1 9 2 28502.08 28274.05 471.26 o 3 9 2 24986.04 25619.26 485.00 o 5 9 2 18453.23 19145.60 507.46 o 7 9 2 16821.17 17368.93 500.98 o 9 9 2 7084.33 7167.72 304.83 o -8 10 2 107.41 100.17 64.19 o -6 10 2 224.64 201.91 59.65 o -4 10 2 101.14 98.73 50.70 o -2 10 2 107.11 98.34 38.91 o 0 10 2 12.88 -8.41 29.75 o 2 10 2 107.26 119.97 32.41 o 4 10 2 101.09 156.32 52.66 o 6 10 2 225.08 267.24 363.43 o 8 10 2 107.62 336.83 215.79 o -9 11 2 7214.19 6975.09 529.01 o -7 11 2 9042.30 9921.28 280.05 o -5 11 2 10434.32 10679.47 220.57 o -3 11 2 20489.60 20938.82 478.36 o -1 11 2 16066.85 16232.23 294.30 o 1 11 2 15907.99 17322.95 551.41 o 3 11 2 21868.55 22851.22 392.41 o 5 11 2 9988.00 10120.33 558.52 o 7 11 2 8974.43 8887.15 247.28 o 9 11 2 6741.04 7065.95 223.11 o -8 12 2 94.99 372.58 163.59 o -6 12 2 104.90 724.87 229.13 o -4 12 2 29.84 -184.29 184.29 o -2 12 2 67.29 25.43 70.53 o 0 12 2 43.30 98.57 84.25 o 2 12 2 67.24 256.72 117.39 o 4 12 2 29.88 -85.38 85.38 o 6 12 2 104.74 569.30 452.70 o 8 12 2 94.98 303.98 84.79 o -7 13 2 6709.58 7209.07 240.44 o -5 13 2 7955.04 8080.27 1048.52 o -3 13 2 9868.50 9974.46 215.81 o -1 13 2 7029.49 7210.92 436.65 o 1 13 2 6496.70 6478.73 201.87 o 5 13 2 8132.45 8967.91 375.82 o 7 13 2 7121.37 7903.99 351.26 o -4 14 2 9.03 -112.22 254.95 o -2 14 2 224.73 416.99 344.85 o 0 14 2 24.49 -2.71 111.82 o 2 14 2 224.05 193.64 111.67 o 4 14 2 9.07 -9.07 106.94 o 0 1 3 13880.75 14089.41 184.13 o -1 2 3 108060.28 107917.93 1365.74 o 1 2 3 113840.96 114299.77 1666.29 o -2 3 3 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180.28 o 8 11 3 4153.34 4724.39 172.74 o 10 11 3 4121.28 4288.23 172.04 o -7 12 3 3606.16 3537.77 164.46 o -5 12 3 6672.38 6332.48 189.42 o -3 12 3 8344.19 8381.08 267.01 o -1 12 3 5002.10 5253.09 136.43 o 1 12 3 5341.43 5774.57 250.59 o 3 12 3 8518.51 7955.06 329.30 o 7 12 3 3844.55 4513.00 170.75 o -6 13 3 3408.16 3790.47 169.93 o -4 13 3 4347.72 4467.34 175.17 o -2 13 3 2967.18 3307.67 123.24 o 0 13 3 5524.69 5486.40 182.77 o 2 13 3 2983.84 3019.20 396.05 o 4 13 3 4137.83 3847.18 229.49 o 6 13 3 3319.72 3016.71 212.46 o -5 14 3 3398.52 3924.89 169.82 o -3 14 3 2493.82 2214.45 321.55 o -1 14 3 4438.96 4306.54 193.79 o 1 14 3 3921.91 3721.29 157.98 o 3 14 3 2550.16 2790.98 203.40 o 0 0 4 106497.70 113365.77 2859.79 o -2 2 4 24400.47 23531.86 705.39 o 0 2 4 130962.97 139180.89 2011.18 o 2 2 4 26720.15 26062.33 477.41 o -1 3 4 1476.73 1669.96 41.79 o 1 3 4 1479.70 1714.80 53.18 o -4 4 4 95226.70 97105.79 1761.59 o -2 4 4 26745.65 26465.46 353.73 o 0 4 4 46107.29 45099.26 641.05 o 2 4 4 25701.12 25162.31 489.26 o 4 4 4 103526.08 98889.66 1779.36 o -3 5 4 539.54 636.05 39.93 o -1 5 4 4837.90 4780.72 117.74 o 1 5 4 4838.68 4850.10 114.53 o 3 5 4 540.41 641.27 84.34 o -6 6 4 21010.21 20446.09 417.45 o -4 6 4 34939.98 35452.31 422.49 o -2 6 4 33826.86 33178.06 787.19 o 0 6 4 58922.45 58269.60 758.11 o 2 6 4 34994.47 35252.33 470.24 o 4 6 4 34442.86 33871.62 526.36 o 6 6 4 17106.48 17482.47 530.59 o -5 7 4 1186.60 1016.94 68.42 o -3 7 4 314.21 199.55 36.85 o -1 7 4 209.88 244.39 32.46 o 1 7 4 209.67 256.91 65.02 o 3 7 4 313.67 318.73 68.71 o 5 7 4 1187.68 1182.55 167.78 o -8 8 4 11457.25 11460.05 431.76 o -6 8 4 18284.64 18774.09 282.75 o -4 8 4 29307.30 29543.25 540.13 o -2 8 4 27292.03 28003.77 453.61 o 0 8 4 23285.87 24285.29 466.84 o 2 8 4 28554.85 29047.63 400.31 o 4 8 4 28633.54 28731.77 449.37 o 6 8 4 17289.41 17521.86 384.14 o 8 8 4 11288.90 11935.36 415.49 o -7 9 4 73.53 185.92 71.60 o -5 9 4 188.19 158.73 173.84 o -3 9 4 297.60 275.73 130.39 o -1 9 4 290.16 229.54 35.82 o 1 9 4 290.89 342.18 59.55 o 3 9 4 298.39 258.23 59.67 o 5 9 4 188.06 408.77 61.66 o 7 9 4 73.42 213.50 45.30 o -10 10 4 8380.72 8900.35 390.84 o -8 10 4 9933.57 10167.21 285.53 o -6 10 4 16812.70 16180.11 331.49 o -4 10 4 12756.77 12793.55 245.65 o -2 10 4 21441.27 22003.60 792.72 o 0 10 4 20006.86 20933.76 443.78 o 2 10 4 22083.88 23034.46 386.87 o 4 10 4 14002.21 14028.61 861.70 o 6 10 4 15904.54 16854.56 519.13 o 8 10 4 9570.78 9992.81 502.15 o 10 10 4 8982.24 10129.53 391.40 o -9 11 4 24.64 -40.27 82.70 o -7 11 4 45.07 92.38 55.63 o -5 11 4 30.12 35.24 158.34 o -3 11 4 47.81 141.09 90.40 o -1 11 4 228.04 444.53 117.08 o 1 11 4 227.55 218.48 82.52 o 3 11 4 47.76 -38.13 38.13 o 5 11 4 30.16 -38.69 38.69 o 7 11 4 44.96 117.36 64.30 o 9 11 4 24.71 228.17 76.66 o -8 12 4 6660.61 6755.36 229.87 o -6 12 4 8757.26 8930.81 236.83 o -4 12 4 10123.86 10394.01 220.31 o -2 12 4 8675.72 9081.17 196.72 o 0 12 4 9438.74 9733.67 202.28 o 2 12 4 9781.12 10340.46 365.87 o 4 12 4 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