#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:18:13 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180846 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/77/2017727.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_2017727_Fobs loop_ _publ_author_name 'Zatovsky, Igor V.' 'Baumer, Vyacheslav N.' 'Strutynska, Nataliya Yu.' 'Slobodyanik, Nikolay S.' 'Shishkin, Oleg V.' _publ_section_title ; A novel In~3~O~16~ fragment in Cs~3~In~3~(PO~4~)~4~ ; _journal_coeditor_code SQ3240 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i71 _journal_page_last i74 _journal_volume 66 _journal_year 2010 _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 91.485 _cell_angle_gamma 90.000 _cell_length_a 16.4370 _cell_length_b 10.0498 _cell_length_c 9.9473 _exptl_crystal_F_000 2000.00 _reflns_d_resolution_high 0.5406 _cod_data_source_file sq3240Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 211f in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 813.35 _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 4878.48 6614.73 253.29 o 6 0 0 6223.36 6231.26 403.23 o 8 0 0 363425.25 520335.91 6562.56 o 10 0 0 6772.58 8018.75 145.22 o 12 0 0 221.55 332.85 91.25 o 14 0 0 11350.16 12052.70 186.11 o 16 0 0 6599.65 6924.07 174.38 o 18 0 0 2076.93 2045.62 157.81 o 20 0 0 66746.73 66248.09 846.68 o 22 0 0 2637.78 2697.98 206.68 o 24 0 0 2443.48 2503.73 502.40 o 26 0 0 20092.05 20678.30 634.98 o 28 0 0 13924.98 13052.91 575.86 o 30 0 0 1413.04 1714.96 776.82 o 3 1 0 12823.22 15395.07 870.89 o 5 1 0 374334.16 488007.00 11347.80 o 7 1 0 14758.43 16224.17 459.52 o 9 1 0 9095.98 9510.21 220.34 o 11 1 0 226.23 329.26 72.05 o 13 1 0 67586.39 74378.19 518.46 o 15 1 0 44364.43 46378.07 383.66 o 17 1 0 26362.54 27264.60 210.85 o 19 1 0 997.82 1223.02 101.22 o 21 1 0 19685.47 19819.09 238.27 o 23 1 0 2872.62 2744.30 152.00 o 25 1 0 1539.63 1355.48 248.13 o 27 1 0 991.59 997.12 256.14 o 29 1 0 1883.95 1655.77 276.32 o 0 2 0 27294.21 28147.27 333.29 o 2 2 0 23056.56 27059.24 914.90 o 4 2 0 40215.63 41031.61 2939.49 o 6 2 0 102.51 259.13 146.85 o 8 2 0 1668.67 2001.29 105.34 o 10 2 0 226760.28 231305.98 5491.46 o 12 2 0 48356.73 47688.72 1037.05 o 14 2 0 18128.76 17868.98 181.83 o 16 2 0 5011.17 5430.43 114.58 o 18 2 0 37924.77 38220.45 343.71 o 20 2 0 3037.70 3081.61 130.55 o 22 2 0 2691.30 2993.75 161.74 o 24 2 0 5968.87 6047.21 260.47 o 26 2 0 1029.16 1186.07 255.51 o 28 2 0 7.91 248.76 242.98 o 30 2 0 4641.52 4122.57 842.97 o 1 3 0 153066.41 145159.73 6440.80 o 3 3 0 93696.27 101174.70 6080.86 o 5 3 0 28177.34 29530.98 791.23 o 7 3 0 161700.52 178592.59 3387.12 o 9 3 0 3325.38 3502.99 87.01 o 11 3 0 9704.00 9447.91 196.23 o 13 3 0 2578.07 2514.39 102.24 o 15 3 0 348.89 379.36 101.21 o 17 3 0 10732.78 10351.35 178.65 o 19 3 0 5749.31 5635.98 155.47 o 21 3 0 6304.25 6300.68 186.16 o 23 3 0 10452.18 10140.54 240.04 o 25 3 0 617.63 590.52 208.80 o 27 3 0 14288.50 14588.28 408.57 o 29 3 0 123.53 533.44 345.86 o 0 4 0 5377.26 6080.38 342.76 o 2 4 0 8399.38 8503.08 249.76 o 4 4 0 8981.92 8490.23 802.51 o 6 4 0 56266.37 58714.75 847.36 o 8 4 0 7040.95 7025.20 148.35 o 10 4 0 7314.13 6982.15 159.42 o 12 4 0 7306.85 6784.97 135.47 o 14 4 0 15785.44 14257.61 463.08 o 16 4 0 39.26 106.98 101.51 o 18 4 0 959.28 1209.92 135.90 o 20 4 0 1177.03 1288.84 137.78 o 22 4 0 562.89 667.54 142.90 o 24 4 0 4.04 136.76 223.80 o 26 4 0 2108.87 2195.35 236.56 o 28 4 0 266.03 274.05 272.98 o 1 5 0 2869.92 2743.72 102.36 o 3 5 0 49995.23 50146.77 1404.48 o 5 5 0 39168.06 39827.61 502.10 o 7 5 0 57438.24 59151.79 949.66 o 9 5 0 15797.56 16290.81 241.64 o 11 5 0 32936.58 32529.18 488.40 o 13 5 0 6411.89 5944.60 195.20 o 15 5 0 4638.15 4229.13 148.80 o 17 5 0 17592.93 15403.90 314.55 o 19 5 0 633.54 832.54 145.08 o 21 5 0 872.71 893.89 155.87 o 23 5 0 7190.19 7849.13 260.91 o 25 5 0 9005.37 9109.81 311.50 o 27 5 0 3458.93 3656.51 311.90 o 29 5 0 2644.36 2142.73 338.71 o 0 6 0 90249.02 86277.12 6535.09 o 2 6 0 3381.68 3711.83 86.25 o 4 6 0 110251.05 108019.12 2637.19 o 6 6 0 16149.26 15852.25 192.95 o 8 6 0 22252.67 21612.53 353.39 o 10 6 0 130866.27 134430.25 2148.43 o 12 6 0 1687.00 1553.08 125.82 o 14 6 0 16751.62 17134.53 324.49 o 16 6 0 34901.21 30529.47 711.99 o 18 6 0 9738.46 8814.98 273.13 o 20 6 0 100.87 222.61 178.58 o 22 6 0 650.20 830.85 173.82 o 24 6 0 26884.04 29788.25 580.25 o 26 6 0 779.80 742.16 210.31 o 28 6 0 46.23 112.57 240.14 o 1 7 0 7767.78 8020.98 177.78 o 3 7 0 37577.27 37030.49 964.42 o 5 7 0 180935.41 178624.72 2338.05 o 7 7 0 2397.72 2450.51 75.37 o 9 7 0 23.57 95.99 65.54 o 11 7 0 4523.27 4163.28 156.36 o 13 7 0 33236.51 33773.07 366.21 o 15 7 0 19395.70 18833.06 518.87 o 17 7 0 4857.13 4641.95 181.52 o 19 7 0 693.67 768.28 169.51 o 21 7 0 11846.79 11747.33 463.27 o 23 7 0 3724.54 4010.55 243.06 o 25 7 0 1195.92 1105.27 219.23 o 27 7 0 26.63 22.29 244.37 o 0 8 0 186591.34 176628.39 14974.61 o 2 8 0 8218.24 7975.23 176.65 o 4 8 0 85688.41 85377.18 1434.02 o 6 8 0 38214.11 36977.74 473.63 o 8 8 0 21168.39 19849.49 281.61 o 10 8 0 2339.23 2328.10 129.56 o 12 8 0 12682.00 12687.58 222.65 o 14 8 0 15189.08 15195.87 310.23 o 16 8 0 1553.92 1463.61 157.24 o 18 8 0 2683.24 2614.10 179.80 o 20 8 0 16860.75 15275.25 860.94 o 22 8 0 411.55 447.00 196.72 o 24 8 0 8264.77 8140.29 304.47 o 26 8 0 6254.57 6175.00 288.30 o 1 9 0 18186.29 18256.04 371.11 o 3 9 0 6788.69 6614.95 128.08 o 5 9 0 11524.85 10919.61 369.50 o 7 9 0 1477.34 1411.56 95.46 o 9 9 0 48618.56 46333.77 1441.70 o 11 9 0 9426.28 9507.85 267.40 o 13 9 0 25431.46 24840.89 452.43 o 15 9 0 3711.09 3533.24 165.61 o 17 9 0 32959.52 30885.29 1291.07 o 19 9 0 361.57 272.47 181.62 o 21 9 0 5019.41 4752.93 259.04 o 23 9 0 3.66 114.33 210.69 o 25 9 0 1612.22 1653.90 237.17 o 0 10 0 3994.04 4191.03 163.42 o 2 10 0 10887.22 10580.75 318.43 o 4 10 0 11348.29 11008.73 348.55 o 6 10 0 65378.23 61620.78 946.28 o 8 10 0 7567.94 7396.69 169.85 o 10 10 0 1924.32 1993.42 143.19 o 12 10 0 2093.55 2237.28 160.45 o 14 10 0 34499.03 35537.46 747.41 o 16 10 0 192.27 233.68 176.92 o 18 10 0 3338.87 2859.68 265.96 o 20 10 0 4491.63 4194.70 245.95 o 22 10 0 4792.27 4788.10 408.72 o 24 10 0 73.15 168.58 253.45 o 1 11 0 42745.16 44617.06 1021.78 o 3 11 0 26601.36 26367.91 400.04 o 5 11 0 425.10 507.24 99.92 o 7 11 0 34338.42 33526.39 713.66 o 9 11 0 3638.11 3786.93 201.60 o 11 11 0 148.21 151.31 171.54 o 13 11 0 1894.58 1824.55 212.39 o 15 11 0 4922.40 4556.50 235.92 o 17 11 0 5446.39 4797.40 292.28 o 19 11 0 9150.52 8032.87 335.57 o 21 11 0 10055.01 9460.43 491.54 o 23 11 0 3072.39 2649.51 371.09 o 0 12 0 22181.64 21600.89 669.76 o 2 12 0 4644.32 4689.44 145.08 o 4 12 0 12099.30 12449.10 361.12 o 6 12 0 4514.71 4283.65 188.31 o 8 12 0 1008.54 955.28 179.12 o 10 12 0 1956.59 2054.02 258.46 o 12 12 0 6115.40 6729.82 345.80 o 14 12 0 11936.40 12283.01 418.92 o 16 12 0 753.04 785.79 252.87 o 18 12 0 2294.02 2146.46 439.51 o 20 12 0 9192.21 7777.65 402.54 o 22 12 0 1473.27 994.81 659.69 o 1 13 0 2852.98 2994.86 133.93 o 3 13 0 12682.61 11905.71 360.81 o 5 13 0 8873.52 8802.41 260.86 o 7 13 0 1990.05 2074.08 176.87 o 9 13 0 11050.05 11863.54 691.66 o 11 13 0 12327.95 13253.14 429.53 o 13 13 0 765.57 566.95 263.47 o 15 13 0 1251.80 1077.83 266.03 o 17 13 0 7431.89 6374.43 365.92 o 19 13 0 1335.88 983.25 435.38 o 21 13 0 18.67 72.59 404.38 o 0 14 0 2683.71 2999.67 199.72 o 2 14 0 12721.26 12997.26 269.92 o 4 14 0 10066.82 10295.89 289.62 o 6 14 0 570.14 589.47 172.20 o 8 14 0 85.50 154.08 230.53 o 10 14 0 34846.05 36625.38 1630.45 o 12 14 0 947.88 1020.15 261.86 o 14 14 0 2043.43 1935.95 308.40 o 16 14 0 4818.98 4344.51 348.48 o 18 14 0 6254.97 5636.61 555.23 o 1 15 0 922.65 828.81 241.85 o 3 15 0 1361.62 1256.95 195.43 o 5 15 0 1357.21 1238.78 192.69 o 7 15 0 903.41 912.39 251.65 o 9 15 0 273.84 439.10 242.31 o 11 15 0 4.13 144.74 251.64 o 13 15 0 62.38 92.10 269.87 o 15 15 0 0.71 0.00 282.24 o 17 15 0 62.77 137.04 451.65 o 0 16 0 10360.30 11748.32 761.82 o 2 16 0 5840.52 6065.75 337.45 o 4 16 0 20400.71 20825.64 611.28 o 6 16 0 2585.39 2614.43 291.44 o 8 16 0 2452.91 2337.85 298.65 o 10 16 0 10375.40 10768.58 632.08 o 12 16 0 864.88 782.25 307.72 o 14 16 0 17.72 55.36 288.01 o 1 17 0 4514.44 4749.96 358.89 o 3 17 0 7512.20 7275.34 478.58 o 5 17 0 748.43 485.43 429.79 o 7 17 0 401.46 338.02 263.21 o 9 17 0 12384.94 12799.45 695.54 o 11 17 0 7854.28 7670.06 819.07 o 0 18 0 1130.91 1259.70 658.66 o 2 18 0 46.12 108.22 441.24 o 4 18 0 5843.15 6232.87 769.25 o -29 1 1 546.69 366.97 253.59 o -27 1 1 101.39 232.79 227.39 o -25 1 1 30649.48 31047.48 433.57 o -23 1 1 2618.54 2838.48 152.56 o -21 1 1 9808.48 10072.28 186.68 o -19 1 1 7475.40 7477.20 179.75 o -17 1 1 70199.06 72365.74 630.06 o -15 1 1 3664.78 3745.65 98.88 o -13 1 1 1143.22 1096.57 82.06 o -11 1 1 25680.21 26006.21 679.41 o -9 1 1 83429.90 86491.48 3070.95 o -7 1 1 43757.70 47328.32 1421.05 o -5 1 1 110042.99 127894.80 2397.04 o -3 1 1 261.88 491.82 73.72 o -1 1 1 5298.08 5791.84 865.24 o 1 1 1 321.65 876.45 99.10 o 3 1 1 192184.72 253681.19 13100.28 o 5 1 1 123821.90 145841.39 2484.83 o 7 1 1 2.62 246.62 52.45 o 9 1 1 27582.66 28591.43 1114.43 o 11 1 1 49226.25 51435.62 1174.23 o 13 1 1 171161.98 189426.69 2283.14 o 15 1 1 2892.02 3260.01 93.19 o 17 1 1 16320.58 16765.97 204.17 o 19 1 1 118.03 273.31 104.78 o 21 1 1 3584.78 3573.30 194.93 o 23 1 1 6506.92 5963.19 255.71 o 25 1 1 14.96 168.78 200.49 o 27 1 1 3284.07 3298.73 293.79 o 29 1 1 1515.22 1425.42 275.28 o -30 2 1 9335.42 8427.74 647.98 o -28 2 1 1573.87 1474.05 266.77 o -26 2 1 1330.78 1510.03 247.13 o -24 2 1 25819.01 25474.42 375.67 o -22 2 1 1683.90 1845.08 126.80 o -20 2 1 2371.60 2465.66 119.53 o -18 2 1 19586.03 19866.09 278.72 o -16 2 1 2005.41 1992.99 97.44 o -14 2 1 1847.99 1903.87 88.76 o -12 2 1 37450.02 35165.13 925.46 o -10 2 1 39031.65 37781.51 998.70 o -8 2 1 36009.57 36639.06 1042.66 o -6 2 1 93.68 175.30 57.22 o -4 2 1 453899.00 544272.56 20544.37 o -2 2 1 894.07 1511.18 95.49 o 0 2 1 38877.74 32936.59 4367.83 o 2 2 1 26905.37 32988.78 753.25 o 4 2 1 89096.46 98434.53 6779.02 o 6 2 1 1708.16 1710.26 151.11 o 8 2 1 589.22 648.98 58.61 o 10 2 1 26002.57 24402.16 372.47 o 12 2 1 1499.56 1430.18 56.54 o 14 2 1 2234.29 2284.35 90.39 o 16 2 1 67723.77 67827.75 730.69 o 18 2 1 1480.28 1711.30 123.53 o 20 2 1 3421.72 3111.32 151.63 o 22 2 1 10678.41 10419.79 297.14 o 24 2 1 11037.11 11216.42 377.65 o 26 2 1 273.42 519.98 200.85 o 28 2 1 1592.72 1664.34 281.24 o -29 3 1 751.13 705.24 278.41 o -27 3 1 3003.56 2916.17 282.74 o -25 3 1 3704.63 4005.79 191.56 o -23 3 1 328.07 322.95 137.35 o -21 3 1 81.64 152.12 112.78 o -19 3 1 18790.82 18067.41 208.79 o -17 3 1 3915.96 4130.75 129.64 o -15 3 1 35916.78 34515.98 857.43 o -13 3 1 15858.08 14848.28 466.94 o -11 3 1 1502.14 1463.86 57.12 o -9 3 1 57354.56 59299.95 1476.99 o -7 3 1 136839.84 147263.64 2362.27 o -5 3 1 102989.93 113034.03 746.47 o -3 3 1 2145.65 3103.90 112.35 o -1 3 1 18233.93 19516.00 578.93 o 1 3 1 661539.81 354170.91 51408.19 o 3 3 1 28616.83 29161.48 1204.66 o 5 3 1 8494.80 8183.60 358.37 o 7 3 1 8327.35 8752.23 222.35 o 9 3 1 156041.12 158185.25 2693.24 o 11 3 1 74113.60 70508.22 1591.02 o 13 3 1 10462.87 9032.97 303.27 o 15 3 1 1276.09 1343.13 116.08 o 17 3 1 31875.79 30722.27 279.28 o 19 3 1 21979.92 21244.20 259.40 o 21 3 1 17286.42 16969.09 398.02 o 23 3 1 5185.44 5177.05 298.09 o 25 3 1 10162.22 10078.43 341.48 o 27 3 1 11796.27 12508.42 342.73 o 29 3 1 1156.63 803.80 292.13 o -28 4 1 10804.11 10963.41 556.74 o -26 4 1 696.19 947.33 260.43 o -24 4 1 2126.79 2350.28 165.07 o -22 4 1 19376.02 18899.12 303.13 o -20 4 1 34566.26 35236.97 308.33 o -18 4 1 35972.42 34989.96 567.10 o -16 4 1 2037.79 2053.62 107.32 o -14 4 1 140446.14 137907.62 2775.03 o -12 4 1 16759.04 16376.57 344.63 o -10 4 1 17990.43 18285.22 358.85 o -8 4 1 797.26 826.62 58.35 o -6 4 1 17860.55 17874.10 268.04 o -4 4 1 5513.17 5125.64 138.91 o -2 4 1 31288.04 31961.59 517.92 o 0 4 1 335.25 708.35 161.59 o 2 4 1 22789.74 22361.80 744.40 o 4 4 1 36077.56 36835.86 1284.69 o 6 4 1 628319.19 711622.69 7114.56 o 8 4 1 591.48 677.75 64.06 o 10 4 1 38151.29 37665.02 735.13 o 12 4 1 80159.91 78902.27 1065.76 o 14 4 1 134317.23 116788.34 1507.27 o 16 4 1 253.54 364.17 114.30 o 18 4 1 6378.25 6049.03 158.35 o 20 4 1 41318.58 42497.38 420.79 o 22 4 1 7690.82 7955.59 290.65 o 24 4 1 17.44 164.42 201.89 o 26 4 1 14103.47 13485.33 354.78 o 28 4 1 224.77 491.25 268.48 o -29 5 1 2650.53 1657.99 419.78 o -27 5 1 7330.56 7644.66 426.58 o -25 5 1 1098.89 1165.29 191.52 o -23 5 1 1580.42 1493.39 161.01 o -21 5 1 5514.77 5543.81 198.90 o -19 5 1 2457.91 2160.83 159.34 o -17 5 1 12872.38 12176.86 294.31 o -15 5 1 5326.38 5347.31 166.70 o -13 5 1 427.19 536.12 86.52 o -11 5 1 46923.36 47507.06 670.45 o -9 5 1 104588.76 108323.06 1560.69 o -7 5 1 28278.77 28420.33 378.42 o -5 5 1 78.27 217.18 63.98 o -3 5 1 112392.60 112956.16 2304.28 o -1 5 1 177086.69 160529.81 7917.92 o 1 5 1 26791.37 27570.95 627.81 o 3 5 1 2213.33 2418.85 72.92 o 5 5 1 62954.18 63523.33 939.74 o 7 5 1 49504.35 51094.82 1028.54 o 9 5 1 269.79 519.08 81.19 o 11 5 1 30560.31 30780.44 508.63 o 13 5 1 4491.56 4489.63 131.46 o 15 5 1 2447.80 2169.19 136.21 o 17 5 1 14.19 194.71 119.43 o 19 5 1 25022.56 23911.35 361.30 o 21 5 1 2340.78 2424.43 211.63 o 23 5 1 15482.00 16074.53 372.47 o 25 5 1 89.77 308.19 210.25 o 27 5 1 8076.39 8493.82 384.89 o 29 5 1 7.07 1006.83 861.90 o -28 6 1 1293.90 1095.96 248.84 o -26 6 1 107.75 64.64 235.76 o -24 6 1 3730.76 3611.35 190.80 o -22 6 1 1927.46 1867.27 164.58 o -20 6 1 80.72 407.45 158.95 o -18 6 1 112.01 350.99 147.85 o -16 6 1 1704.83 1640.41 125.75 o -14 6 1 4.67 148.93 104.16 o -12 6 1 32855.53 34139.88 278.49 o -10 6 1 186.16 353.67 75.50 o -8 6 1 69223.87 68621.51 1113.41 o -6 6 1 59.27 185.98 68.43 o -4 6 1 140195.34 142164.00 2933.98 o -2 6 1 4981.51 5635.99 124.75 o 0 6 1 131143.92 123844.41 6053.43 o 2 6 1 4475.47 4623.28 83.39 o 4 6 1 31632.41 30654.68 777.24 o 6 6 1 1226.86 1276.86 73.65 o 8 6 1 21278.45 22007.79 461.48 o 10 6 1 23059.89 23492.91 365.04 o 12 6 1 2047.58 2084.11 133.94 o 14 6 1 277.57 194.23 110.57 o 16 6 1 3786.82 3190.33 163.67 o 18 6 1 13570.41 12877.52 259.42 o 20 6 1 15101.07 14084.18 323.70 o 22 6 1 2175.34 2353.43 254.19 o 24 6 1 3136.15 3284.45 293.39 o 26 6 1 5672.01 6456.91 323.28 o 28 6 1 3240.87 3179.06 243.84 o -27 7 1 3011.93 3035.26 294.40 o -25 7 1 2512.06 2450.41 240.43 o -23 7 1 4.53 115.68 156.85 o -21 7 1 35176.30 33538.65 871.25 o -19 7 1 102.15 229.39 166.63 o -17 7 1 8762.86 8148.04 203.96 o -15 7 1 15693.18 15072.83 474.35 o -13 7 1 60979.12 63413.14 561.09 o -11 7 1 50797.73 50574.51 1125.10 o -9 7 1 3721.89 3742.40 100.76 o -7 7 1 668.27 804.98 62.71 o -5 7 1 36008.81 34589.67 654.23 o -3 7 1 6536.58 6277.03 161.99 o -1 7 1 87469.62 82027.15 1824.03 o 1 7 1 19855.15 19990.13 268.77 o 3 7 1 14468.93 14775.35 332.47 o 5 7 1 42867.18 43044.20 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