#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/76/2017608.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_2017608_Fobs loop_ _publ_author_name 'Strutynska, Nataliya Yu.' 'Baumer, Vyacheslav N.' 'Zatovsky, Igor V.' 'Babaryk, Artem A.' 'Slobodyanik, Nikolay S.' _publ_section_title ; The triple pyrophosphate Cs~3~CaFe(P~2~O~7~)~2~ ; _journal_coeditor_code FN3046 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i39 _journal_page_last i41 _journal_volume 66 _journal_year 2010 _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 9.3001 _cell_length_b 11.2399 _cell_length_c 15.1010 _exptl_crystal_F_000 1532.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file fn3046Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z175 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 541.40 _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 9752.58 9581.71 224.86 o 4 0 0 8084.64 7505.61 191.47 o 6 0 0 8290.68 7945.12 249.04 o 8 0 0 16.94 116.63 352.70 o 10 0 0 3366.26 3159.58 456.13 o 12 0 0 284.36 341.81 501.01 o 1 1 0 4669.69 4485.31 151.42 o 2 1 0 262.35 129.21 121.27 o 3 1 0 2126.17 2017.18 94.36 o 4 1 0 1171.42 1170.67 98.45 o 5 1 0 5771.78 5523.56 154.44 o 6 1 0 63640.25 64687.70 298.82 o 7 1 0 21610.65 20284.02 1964.44 o 8 1 0 3776.23 3762.26 274.81 o 9 1 0 18752.48 17722.50 392.40 o 10 1 0 597.42 634.66 296.98 o 11 1 0 712.33 732.09 331.34 o 12 1 0 162.95 196.57 350.79 o 13 1 0 3571.14 3514.46 398.06 o 0 2 0 150.79 270.57 108.67 o 1 2 0 134.13 96.80 165.03 o 2 2 0 4361.18 4654.76 720.44 o 3 2 0 10809.24 10932.08 149.16 o 4 2 0 19480.69 20078.41 249.10 o 5 2 0 18499.54 18118.01 147.10 o 6 2 0 19241.06 19562.85 211.68 o 7 2 0 26749.48 24960.29 2560.86 o 8 2 0 7417.86 7206.87 293.88 o 9 2 0 131.26 434.12 273.21 o 10 2 0 29.69 0.00 300.36 o 11 2 0 8910.79 8138.04 394.20 o 12 2 0 4136.99 4001.27 392.23 o 1 3 0 293110.66 262629.22 20096.39 o 2 3 0 44830.84 44362.87 1131.36 o 3 3 0 1202.57 1284.18 128.46 o 4 3 0 25298.36 24790.02 326.43 o 5 3 0 18134.84 18214.12 195.95 o 6 3 0 1952.40 2095.96 121.73 o 7 3 0 541.13 365.24 156.17 o 8 3 0 4741.55 4925.15 195.63 o 9 3 0 472.09 424.15 270.28 o 10 3 0 3743.52 3577.13 317.99 o 11 3 0 270.62 409.33 312.33 o 12 3 0 2241.07 2166.92 362.03 o 0 4 0 11365.83 10600.91 268.66 o 1 4 0 603.75 877.35 89.91 o 2 4 0 17405.69 16843.17 245.09 o 3 4 0 824.18 712.36 113.41 o 4 4 0 26797.92 27130.48 583.00 o 5 4 0 7913.35 8138.88 158.08 o 6 4 0 605.53 593.32 143.12 o 7 4 0 495.43 377.73 165.19 o 8 4 0 25968.73 24495.06 463.96 o 9 4 0 3168.39 2849.88 385.45 o 10 4 0 8293.96 8461.60 351.62 o 11 4 0 2073.79 1938.41 328.89 o 12 4 0 4926.37 4831.83 393.58 o 1 5 0 4265.34 4229.07 107.12 o 2 5 0 721.76 781.91 86.50 o 3 5 0 33211.30 32330.10 760.55 o 4 5 0 14778.84 16146.57 536.20 o 5 5 0 47918.06 49003.36 920.67 o 6 5 0 17812.47 17161.41 233.38 o 7 5 0 588.73 520.47 173.03 o 8 5 0 1250.31 1200.29 177.64 o 9 5 0 52.75 57.05 188.64 o 10 5 0 9674.82 9352.30 354.47 o 11 5 0 2129.63 1956.19 335.05 o 12 5 0 954.11 876.99 350.06 o 0 6 0 43704.98 44054.61 656.36 o 1 6 0 53925.48 53943.67 1691.58 o 2 6 0 40.15 75.70 88.81 o 3 6 0 41506.82 38514.36 1039.84 o 4 6 0 1223.50 1240.27 113.89 o 5 6 0 17.45 113.23 147.21 o 6 6 0 15092.76 14987.83 339.39 o 7 6 0 139.90 107.11 174.33 o 8 6 0 330.75 163.26 182.39 o 9 6 0 1320.21 1268.10 192.50 o 10 6 0 692.78 686.87 283.64 o 11 6 0 9448.92 8690.99 642.39 o 12 6 0 686.08 690.73 602.33 o 1 7 0 54.57 80.80 93.72 o 2 7 0 1288.91 1328.82 107.74 o 3 7 0 35020.26 33592.82 1027.45 o 4 7 0 5579.77 5286.30 258.39 o 5 7 0 15671.92 15829.43 686.29 o 6 7 0 10747.24 10622.44 241.00 o 7 7 0 4008.69 3994.51 193.19 o 8 7 0 2614.56 2507.54 251.83 o 9 7 0 8278.69 8385.46 297.74 o 10 7 0 4690.20 4840.36 631.82 o 11 7 0 1.86 47.56 528.64 o 0 8 0 88150.73 79707.92 1758.26 o 1 8 0 2799.60 3041.68 169.10 o 2 8 0 1311.43 1400.25 114.26 o 3 8 0 220.65 178.98 143.27 o 4 8 0 28490.42 27321.04 1055.91 o 5 8 0 441.50 428.14 200.78 o 6 8 0 5814.05 5721.53 267.78 o 7 8 0 7000.27 6932.85 467.09 o 8 8 0 697.56 843.68 254.31 o 9 8 0 5320.51 5558.36 298.82 o 10 8 0 3512.47 3339.53 291.21 o 11 8 0 4720.41 5252.03 615.85 o 1 9 0 6791.37 6900.32 216.36 o 2 9 0 9266.45 9149.32 264.61 o 3 9 0 593.99 526.00 155.63 o 4 9 0 4741.09 4882.73 193.17 o 5 9 0 854.64 780.17 245.26 o 6 9 0 5974.48 5714.11 278.97 o 7 9 0 7074.14 6530.68 297.53 o 8 9 0 422.82 322.47 265.83 o 9 9 0 663.68 536.89 280.11 o 10 9 0 693.64 505.71 284.16 o 0 10 0 483.04 485.01 260.82 o 1 10 0 100.12 132.47 178.74 o 2 10 0 9211.46 8844.67 373.68 o 3 10 0 2730.72 2391.36 187.24 o 4 10 0 4452.62 4279.70 266.82 o 5 10 0 3955.01 4561.25 282.01 o 6 10 0 4.76 260.85 262.78 o 7 10 0 17307.85 17851.76 487.29 o 8 10 0 87.81 141.70 287.19 o 9 10 0 23.97 58.15 289.61 o 10 10 0 639.56 583.22 290.32 o 1 11 0 18374.65 15651.82 601.98 o 2 11 0 7714.12 7814.85 368.42 o 3 11 0 176.85 215.55 227.38 o 4 11 0 150.31 162.06 242.59 o 5 11 0 8710.80 8510.02 326.78 o 6 11 0 4233.18 4118.07 315.34 o 7 11 0 256.54 304.75 284.21 o 8 11 0 5873.46 5897.83 359.85 o 9 11 0 2508.33 2863.07 325.53 o 0 12 0 28730.67 26610.85 656.76 o 1 12 0 223.85 193.57 276.20 o 2 12 0 40.07 347.48 289.99 o 3 12 0 3.48 103.38 235.47 o 4 12 0 3444.46 3801.59 399.29 o 5 12 0 236.72 321.02 279.93 o 6 12 0 2120.56 1872.11 292.37 o 7 12 0 173.21 171.71 290.97 o 8 12 0 2230.12 1789.51 315.78 o 1 13 0 1094.07 619.74 292.35 o 2 13 0 216.55 270.82 263.49 o 3 13 0 15.63 137.34 393.07 o 4 13 0 715.86 501.80 411.65 o 5 13 0 1173.31 910.14 442.96 o 6 13 0 16056.05 16521.06 861.00 o 7 13 0 148.89 596.19 349.98 o 0 14 0 9063.95 7454.97 566.08 o 1 14 0 5084.71 4500.35 353.42 o 2 14 0 12.42 143.03 281.23 o 3 14 0 6022.77 5874.35 476.35 o 4 14 0 574.85 553.93 424.45 o 6 14 0 320.59 520.85 432.38 o 1 15 0 3111.88 3912.09 353.90 o 2 15 0 3244.61 2576.45 308.99 o 3 15 0 1615.63 1756.69 445.12 o 4 15 0 304.72 308.01 411.11 o 2 0 1 18526.08 19858.68 382.80 o 3 0 1 36134.91 38031.04 398.25 o 4 0 1 35030.73 38568.89 213.44 o 5 0 1 2760.40 2766.67 141.08 o 6 0 1 1786.88 1469.79 157.41 o 7 0 1 214.45 118.72 167.89 o 8 0 1 4050.91 3723.04 273.86 o 9 0 1 17906.14 17335.84 389.42 o 10 0 1 727.84 599.99 299.42 o 11 0 1 13051.94 12518.17 428.05 o 12 0 1 5219.59 4915.09 392.32 o 13 0 1 1745.35 1900.34 387.86 o -13 1 1 1727.97 1285.81 387.56 o -12 1 1 2211.90 2097.33 385.51 o -11 1 1 3378.24 3299.89 356.49 o -10 1 1 2048.65 1842.19 314.43 o -9 1 1 13555.51 12877.27 365.89 o -8 1 1 6994.15 6761.24 297.00 o -7 1 1 317.31 199.80 124.69 o -6 1 1 2391.44 2418.15 122.08 o -5 1 1 13586.64 13731.08 248.27 o -4 1 1 45707.58 46130.61 376.06 o -3 1 1 118214.73 121879.23 4107.95 o -2 1 1 18837.45 15858.10 8168.92 o -1 1 1 1809.24 2028.82 102.03 o 1 1 1 1946.30 959.34 91.10 o 2 1 1 18092.95 16865.17 2651.14 o 3 1 1 115945.73 123379.31 2951.34 o 4 1 1 45735.81 47191.14 381.46 o 5 1 1 13382.65 13404.57 129.16 o 6 1 1 2510.41 2529.26 106.11 o 7 1 1 353.09 193.61 155.54 o 8 1 1 6529.67 6242.13 289.79 o 9 1 1 13014.16 12219.32 364.87 o 10 1 1 1899.17 1648.47 300.66 o 11 1 1 3583.71 3122.87 357.35 o 12 1 1 2210.50 2239.49 396.76 o 13 1 1 1659.34 1532.59 389.69 o -12 2 1 532.53 446.41 370.71 o -11 2 1 1504.67 1508.29 346.74 o -10 2 1 8521.74 8049.62 348.30 o -9 2 1 1303.61 1343.76 288.87 o -8 2 1 10722.53 9437.74 323.52 o -7 2 1 7723.61 7339.17 258.37 o -6 2 1 2320.26 2194.23 138.35 o -5 2 1 30679.75 31198.99 197.10 o -4 2 1 32960.91 33051.04 495.43 o -3 2 1 32468.87 33425.20 434.32 o -2 2 1 18628.95 19914.10 514.54 o -1 2 1 855.19 640.02 221.69 o 0 2 1 8663.35 7838.20 387.41 o 1 2 1 539.22 479.50 212.41 o 2 2 1 18585.22 18791.31 2039.07 o 3 2 1 32330.25 33287.50 737.80 o 4 2 1 30988.97 30809.97 404.84 o 5 2 1 29750.65 30239.89 235.69 o 6 2 1 2298.28 2276.07 108.21 o 7 2 1 8506.39 8025.18 772.64 o 8 2 1 9869.70 9476.00 315.63 o 9 2 1 1345.02 1101.26 288.59 o 10 2 1 8931.97 8505.81 354.34 o 11 2 1 1791.52 1469.13 321.02 o 12 2 1 353.69 236.54 356.54 o -12 3 1 5170.77 5206.64 401.77 o -11 3 1 941.08 898.86 317.43 o -10 3 1 11217.34 10686.63 373.78 o -9 3 1 243.45 395.74 278.18 o -8 3 1 565.49 453.71 177.64 o -7 3 1 6813.11 6285.27 189.61 o -6 3 1 944.15 1017.22 129.60 o -5 3 1 7565.80 7902.31 215.65 o -4 3 1 2878.46 3233.13 140.47 o -3 3 1 16016.17 17441.91 158.50 o -2 3 1 18896.25 19339.18 152.38 o -1 3 1 97534.37 86861.82 7247.51 o 0 3 1 15954.09 15969.86 130.65 o 1 3 1 98300.90 97841.28 4312.24 o 2 3 1 18947.67 19692.87 486.10 o 3 3 1 16003.63 16896.58 187.09 o 4 3 1 2794.42 3105.00 109.97 o 5 3 1 7450.61 7636.41 121.84 o 6 3 1 882.31 875.24 116.00 o 7 3 1 7046.41 6582.85 164.70 o 8 3 1 489.45 459.34 161.88 o 9 3 1 399.79 477.80 273.51 o 10 3 1 11645.02 10683.70 377.18 o 11 3 1 1115.25 1013.84 333.06 o 12 3 1 5209.35 4748.80 401.23 o -12 4 1 1841.07 1739.69 352.77 o -11 4 1 783.00 638.73 334.22 o -10 4 1 7684.23 7506.38 348.34 o -9 4 1 2517.12 2087.75 352.90 o -8 4 1 4699.78 4647.82 195.15 o -7 4 1 31668.19 30738.66 443.74 o -6 4 1 6883.32 6841.97 168.16 o -5 4 1 4293.75 4222.65 150.47 o -4 4 1 28901.90 29464.71 309.60 o -3 4 1 20694.45 21079.83 634.14 o -2 4 1 22042.58 21437.70 266.29 o -1 4 1 6810.99 6866.93 112.75 o 0 4 1 7286.67 6939.59 163.65 o 1 4 1 6462.68 6211.18 717.08 o 2 4 1 22922.95 22581.11 434.59 o 3 4 1 20477.22 21482.16 309.13 o 4 4 1 28698.99 28956.35 635.26 o 5 4 1 3648.76 3563.13 141.06 o 6 4 1 6274.11 6099.85 180.28 o 7 4 1 32727.12 32013.13 309.11 o 8 4 1 4597.15 4576.80 184.67 o 9 4 1 2267.22 2282.23 279.40 o 10 4 1 7349.20 6995.18 341.08 o 11 4 1 877.87 547.04 322.77 o 12 4 1 1855.76 1775.72 363.29 o -12 5 1 5656.07 5052.20 390.41 o -11 5 1 1937.06 1972.19 335.08 o -10 5 1 1111.90 1256.97 293.64 o -9 5 1 4316.04 3922.92 222.71 o -8 5 1 7153.88 6938.48 213.44 o -7 5 1 1370.85 1244.44 176.75 o -6 5 1 15523.84 15306.50 297.51 o -5 5 1 2890.30 2691.88 162.81 o -4 5 1 18981.59 20247.64 475.75 o -3 5 1 5883.84 6279.26 185.78 o -2 5 1 1004.49 1106.52 85.10 o -1 5 1 20373.51 19343.86 130.09 o 0 5 1 354.00 465.93 101.73 o 1 5 1 21221.88 19870.97 673.83 o 2 5 1 920.16 1025.55 98.65 o 3 5 1 6197.25 6332.45 198.28 o 4 5 1 19081.61 19329.23 563.52 o 5 5 1 2492.36 2477.09 145.38 o 6 5 1 15558.42 15449.63 272.45 o 7 5 1 1375.26 1230.71 171.04 o 8 5 1 6756.09 6620.08 201.12 o 9 5 1 4266.57 4256.03 256.10 o 10 5 1 1027.92 948.11 287.09 o 11 5 1 2047.12 1878.71 331.26 o 12 5 1 5546.22 4944.32 649.01 o -12 6 1 987.95 1336.53 571.90 o -11 6 1 563.81 539.28 325.92 o -10 6 1 2142.90 2201.79 300.81 o -9 6 1 316.74 253.69 188.66 o -8 6 1 6096.87 5833.46 212.22 o -7 6 1 5583.81 5477.22 203.50 o -6 6 1 8510.94 8416.15 264.46 o -5 6 1 10840.42 11208.17 410.84 o -4 6 1 6435.39 6813.34 235.01 o -3 6 1 925.84 945.30 99.64 o -2 6 1 23360.34 23702.07 281.43 o -1 6 1 7125.56 6978.48 125.07 o 0 6 1 59595.15 59549.22 1344.89 o 1 6 1 8030.82 7979.17 114.91 o 2 6 1 22983.93 23359.03 516.78 o 3 6 1 707.37 770.62 118.22 o 4 6 1 6988.66 7098.72 227.46 o 5 6 1 11052.37 10994.43 172.45 o 6 6 1 8588.46 8458.51 406.03 o 7 6 1 5556.96 5254.59 232.73 o 8 6 1 6634.68 6380.25 207.66 o 9 6 1 242.02 228.23 223.52 o 10 6 1 1904.68 1927.21 378.40 o 11 6 1 608.64 517.49 529.26 o 12 6 1 1443.61 1351.59 591.11 o -11 7 1 725.34 702.65 589.79 o -10 7 1 409.95 336.29 356.85 o -9 7 1 4321.81 3949.17 228.87 o -8 7 1 16162.15 15479.95 401.45 o -7 7 1 220.10 341.48 179.70 o -6 7 1 8610.75 8544.57 313.20 o -5 7 1 7102.98 7432.58 207.68 o -4 7 1 1262.91 1375.82 138.30 o -3 7 1 17354.66 17463.75 468.96 o -2 7 1 15428.29 14913.61 389.19 o -1 7 1 10715.20 10530.28 138.75 o 0 7 1 563.14 423.03 99.23 o 1 7 1 11381.22 11042.16 377.27 o 2 7 1 15035.51 14590.18 407.68 o 3 7 1 18226.03 17993.47 578.28 o 4 7 1 1161.90 1188.30 130.68 o 5 7 1 6559.30 6577.93 169.49 o 6 7 1 8647.81 8707.51 244.42 o 7 7 1 245.05 136.08 234.19 o 8 7 1 16350.39 15410.75 334.32 o 9 7 1 4337.19 4082.29 269.92 o 10 7 1 481.50 493.94 370.73 o 11 7 1 782.49 720.91 530.79 o -11 8 1 1096.29 945.27 603.28 o -10 8 1 651.62 1022.68 277.56 o -9 8 1 1524.28 1317.46 262.67 o -8 8 1 931.18 1031.58 254.87 o -7 8 1 11170.37 11119.90 317.04 o -6 8 1 2651.78 2602.78 250.25 o -5 8 1 4709.39 5016.56 215.88 o -4 8 1 3799.57 3686.58 232.81 o -3 8 1 5014.56 5107.90 152.25 o -2 8 1 14843.85 14658.00 342.22 o -1 8 1 963.32 890.99 111.32 o 0 8 1 4376.18 4368.09 138.63 o 1 8 1 739.04 820.85 114.73 o 2 8 1 16254.65 16356.39 342.79 o 3 8 1 4793.30 5004.10 255.91 o 4 8 1 3822.05 3624.39 148.37 o 5 8 1 3894.68 3837.27 222.43 o 6 8 1 2826.73 2667.45 246.21 o 7 8 1 11047.29 10907.90 394.66 o 8 8 1 953.83 829.34 249.27 o 9 8 1 1448.00 1375.98 268.94 o 10 8 1 639.52 821.35 272.95 o 11 8 1 1001.09 1084.43 376.58 o -10 9 1 1872.97 1948.86 294.48 o -9 9 1 2714.28 2649.63 292.87 o -8 9 1 503.83 530.32 255.35 o -7 9 1 3260.60 3551.80 283.64 o -6 9 1 316.84 398.86 242.89 o -5 9 1 3352.89 3162.43 258.97 o -4 9 1 9009.49 8781.44 260.29 o -3 9 1 4590.92 4520.35 172.52 o -2 9 1 7419.23 7244.47 324.23 o -1 9 1 10762.91 10573.01 570.08 o 0 9 1 11036.64 11560.46 448.53 o 1 9 1 10555.98 10588.31 526.95 o 2 9 1 7494.06 7545.84 326.50 o 3 9 1 4848.39 4503.59 320.22 o 4 9 1 9603.94 9356.24 293.69 o 5 9 1 3057.63 2902.17 255.65 o 6 9 1 319.37 356.22 248.52 o 7 9 1 3315.32 3229.38 270.33 o 8 9 1 567.24 416.58 259.35 o 9 9 1 2595.47 2438.02 289.14 o 10 9 1 1571.94 1426.51 284.70 o -10 10 1 366.15 521.44 282.51 o -9 10 1 926.39 988.53 284.24 o -8 10 1 2266.30 2649.97 307.82 o -7 10 1 4628.60 4908.17 293.32 o -6 10 1 1607.75 1824.26 264.89 o -5 10 1 1531.06 1794.03 256.71 o -4 10 1 13413.86 13543.05 448.68 o -3 10 1 1232.09 1109.59 220.29 o -2 10 1 1072.84 973.53 224.05 o -1 10 1 1516.96 1605.47 190.48 o 0 10 1 1684.65 1715.80 192.74 o 1 10 1 1691.44 1698.17 187.38 o 2 10 1 1267.02 1173.80 196.43 o 3 10 1 1240.25 1170.90 176.79 o 4 10 1 13741.39 13739.58 545.10 o 5 10 1 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