#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/26/2012636.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_2012636_Fobs loop_ _publ_author_name 'Barthelet, Karin' 'Riou, Didier' 'F\'erey, Gerard' _publ_section_title ; CsMoO~2~(HO~3~P--CH~2~--PO~3~): a new metallodiphosphonate with a hybrid framework ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m264 _journal_page_last m265 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _exptl_crystal_F_000 796.00 _[local]_cod_data_source_file iz1019Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kb664 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 393.44 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 1 0 0 11967.66 10032.56 271.75 o 2 0 0 8979.29 8497.56 221.01 o 3 0 0 35866.93 30024.31 746.85 o 4 0 0 19286.44 17733.85 452.20 o 5 0 0 2134.93 2038.00 87.01 o 6 0 0 5669.50 5332.07 158.93 o 7 0 0 9896.23 9306.25 374.43 o 8 0 0 86.02 139.28 61.51 o 9 0 0 2558.47 2776.97 169.40 o 1 1 0 3045.64 2980.69 100.55 o 2 1 0 3147.81 2738.59 153.51 o 3 1 0 139.85 163.15 18.52 o 4 1 0 13813.42 12784.02 234.52 o 5 1 0 3644.90 3529.37 78.87 o 6 1 0 194.95 201.60 25.46 o 7 1 0 9323.44 9136.47 210.02 o 8 1 0 421.69 442.97 54.10 o 9 1 0 311.08 302.14 74.22 o 0 2 0 61.48 91.40 9.85 o 1 2 0 134.12 135.57 13.38 o 2 2 0 4.62 14.33 12.26 o 3 2 0 59.17 75.38 17.26 o 4 2 0 93.88 69.84 19.36 o 5 2 0 219.74 176.31 22.53 o 6 2 0 206.79 197.25 25.51 o 7 2 0 16.92 12.49 31.89 o 8 2 0 229.31 259.28 53.01 o 9 2 0 563.01 599.95 68.04 o 1 3 0 35308.75 33381.54 671.40 o 2 3 0 6244.95 5769.79 140.43 o 3 3 0 839.13 648.46 30.14 o 4 3 0 8670.47 7588.76 168.33 o 5 3 0 1725.22 1645.48 55.43 o 6 3 0 596.72 564.56 34.05 o 7 3 0 2787.99 3000.33 92.40 o 8 3 0 52.60 118.75 45.29 o 9 3 0 16.78 83.22 53.09 o 0 4 0 21690.75 20412.80 396.36 o 1 4 0 1642.74 1323.21 33.97 o 2 4 0 137.05 126.23 42.57 o 3 4 0 59592.45 56094.93 1125.85 o 4 4 0 5288.04 5214.41 122.94 o 5 4 0 1338.70 1233.79 48.14 o 6 4 0 29003.42 29927.54 537.20 o 7 4 0 1644.34 1564.92 94.72 o 8 4 0 1663.38 1970.73 109.85 o 9 4 0 3477.58 3637.78 142.80 o 1 5 0 12444.21 11155.73 381.43 o 2 5 0 4226.08 4115.26 97.29 o 3 5 0 718.66 680.25 32.35 o 4 5 0 10281.70 10262.86 267.10 o 5 5 0 18.08 31.41 24.41 o 6 5 0 262.06 283.12 74.16 o 7 5 0 2075.45 2014.88 75.38 o 8 5 0 516.87 573.67 72.70 o 9 5 0 11.40 37.02 53.48 o 0 6 0 5.18 -0.98 16.07 o 1 6 0 46.65 49.67 14.29 o 2 6 0 106.52 134.22 19.98 o 3 6 0 427.28 416.27 28.98 o 4 6 0 290.24 248.99 27.57 o 5 6 0 28.53 5.35 24.23 o 6 6 0 225.65 198.24 42.40 o 7 6 0 32.80 23.38 52.36 o 8 6 0 16.69 62.08 56.68 o 9 6 0 85.14 124.71 60.99 o 1 7 0 3156.92 3087.06 62.92 o 2 7 0 818.41 787.27 35.54 o 3 7 0 120.57 111.85 23.01 o 4 7 0 3358.78 3408.02 121.32 o 5 7 0 3418.51 3340.51 113.10 o 6 7 0 28.04 21.68 42.41 o 7 7 0 5878.39 5892.80 367.93 o 8 7 0 198.67 351.71 92.77 o 9 7 0 544.42 514.49 111.34 o 0 8 0 100016.76 99865.38 2448.17 o 1 8 0 4360.91 4136.75 94.55 o 2 8 0 2521.50 2516.86 71.29 o 3 8 0 25063.86 25664.19 530.29 o 4 8 0 8761.78 9253.47 233.68 o 5 8 0 1200.59 1243.97 55.77 o 6 8 0 3277.07 3007.93 117.82 o 7 8 0 6064.51 6159.08 197.28 o 8 8 0 373.96 434.55 70.27 o 9 8 0 960.82 953.34 133.21 o 1 9 0 1317.76 1306.60 74.66 o 2 9 0 2326.76 2370.84 85.43 o 3 9 0 610.95 565.57 37.46 o 4 9 0 5530.50 5922.42 144.36 o 5 9 0 101.70 64.93 31.32 o 6 9 0 170.68 118.51 45.84 o 7 9 0 4218.60 4097.34 181.95 o 8 9 0 168.05 9.66 66.59 o 0 10 0 301.95 296.89 38.08 o 1 10 0 256.13 231.59 25.17 o 2 10 0 355.94 387.19 35.19 o 3 10 0 3.60 27.67 25.66 o 4 10 0 65.88 62.27 29.17 o 5 10 0 145.22 170.08 37.13 o 6 10 0 1.61 42.92 44.15 o 7 10 0 28.58 119.21 59.40 o 8 10 0 276.55 301.96 133.19 o 1 11 0 8724.77 9266.81 182.38 o 2 11 0 713.54 719.62 63.60 o 3 11 0 1189.54 1231.58 55.68 o 4 11 0 3054.42 3254.18 98.49 o 5 11 0 836.33 894.62 58.54 o 6 11 0 77.49 125.66 56.93 o 7 11 0 458.92 570.40 131.16 o 0 12 0 6683.00 6907.30 203.74 o 1 12 0 256.21 233.04 35.17 o 2 12 0 2933.44 3050.19 103.76 o 3 12 0 11893.05 12970.59 379.49 o 4 12 0 717.60 639.37 51.58 o 5 12 0 127.32 116.93 171.82 o 6 12 0 8181.19 9371.27 406.05 o 1 13 0 2254.33 2398.91 81.50 o 2 13 0 257.82 329.16 41.32 o 3 13 0 185.22 200.09 43.63 o 4 13 0 2005.63 2138.43 103.70 o 5 13 0 0.26 4.07 78.28 o 0 14 0 12.90 -33.83 39.46 o 1 14 0 57.56 150.70 46.54 o 2 14 0 307.93 224.76 63.55 o 3 14 0 398.57 362.71 58.90 o 4 14 0 26.73 -59.61 49.23 o 1 15 0 96.57 104.44 51.03 o 2 15 0 261.96 306.26 104.21 o 3 15 0 153.55 52.36 90.99 o 4 15 0 192.23 -36.60 75.23 o -10 1 1 2217.86 2522.49 173.70 o -9 1 1 1075.29 1064.30 93.31 o -8 1 1 1683.79 1855.43 88.64 o -7 1 1 507.01 472.90 49.25 o -6 1 1 9417.21 9064.65 174.43 o -5 1 1 2845.18 2535.73 59.73 o -4 1 1 485.95 427.31 21.98 o -3 1 1 22232.66 21127.13 374.11 o -2 1 1 227.42 188.64 12.56 o -1 1 1 4197.75 4404.27 201.30 o 0 1 1 4042.55 4286.40 68.79 o 1 1 1 478.94 464.22 20.81 o 2 1 1 2516.14 2030.55 57.08 o 3 1 1 4098.12 3629.10 133.08 o 4 1 1 5837.11 5897.09 118.74 o 5 1 1 4648.06 4285.61 93.80 o 6 1 1 180.01 229.53 27.82 o 7 1 1 805.34 710.17 40.23 o 8 1 1 3332.38 3645.35 135.58 o 9 1 1 479.52 512.12 68.48 o -10 2 1 133.98 96.64 58.37 o -9 2 1 5520.32 6444.11 219.95 o -8 2 1 1191.20 1236.56 73.53 o -7 2 1 124.11 77.84 37.49 o -6 2 1 24772.59 24205.69 434.37 o -5 2 1 16278.82 15374.22 280.80 o -4 2 1 5572.18 6099.22 214.09 o -3 2 1 27108.49 25734.21 521.81 o -2 2 1 62633.53 58525.12 1168.25 o -1 2 1 372.84 607.70 23.51 o 0 2 1 27970.14 27525.33 348.86 o 1 2 1 92813.01 90262.62 2434.74 o 2 2 1 1763.21 2108.84 56.40 o 3 2 1 6408.70 5683.93 129.55 o 4 2 1 52939.07 47933.27 1517.89 o 5 2 1 453.49 480.54 29.57 o 6 2 1 4.45 -4.98 27.00 o 7 2 1 10481.23 10659.66 242.88 o 8 2 1 1703.75 1647.81 88.64 o 9 2 1 6.31 56.96 50.84 o -10 3 1 583.77 520.60 101.17 o -9 3 1 1705.57 1695.80 94.76 o -8 3 1 25.25 50.59 42.59 o -7 3 1 3187.42 3351.99 121.93 o -6 3 1 599.05 559.51 38.54 o -5 3 1 1931.98 1751.94 66.19 o -4 3 1 762.97 551.13 28.32 o -3 3 1 9013.32 8447.06 264.88 o -2 3 1 18178.85 17206.89 351.97 o -1 3 1 24.01 39.62 12.41 o 0 3 1 30384.58 29726.94 451.61 o 1 3 1 14758.23 15099.00 310.91 o 2 3 1 11362.63 10576.52 224.05 o 3 3 1 5112.89 4724.15 111.77 o 4 3 1 195.46 194.61 25.49 o 5 3 1 8509.22 8099.38 183.68 o 6 3 1 1408.34 1312.19 47.17 o 7 3 1 3.17 -28.43 28.01 o 8 3 1 3359.54 3751.23 171.99 o 9 3 1 415.58 471.34 71.72 o -9 4 1 6.58 44.66 48.85 o -8 4 1 48.99 19.72 40.14 o -7 4 1 0.99 -13.49 33.00 o -6 4 1 102.90 108.11 30.55 o -5 4 1 40.78 60.25 23.18 o -4 4 1 248.49 260.99 23.86 o -3 4 1 0.11 22.35 15.53 o -2 4 1 41.78 46.31 14.55 o -1 4 1 86.95 119.48 12.40 o 0 4 1 134.42 134.11 11.55 o 1 4 1 49.83 72.59 13.25 o 2 4 1 2.05 23.00 16.09 o 3 4 1 16.06 11.95 20.49 o 4 4 1 170.69 162.11 39.08 o 5 4 1 6.70 14.91 35.30 o 6 4 1 21.36 42.16 27.48 o 7 4 1 19.76 35.59 31.57 o 8 4 1 64.15 32.90 56.68 o 9 4 1 22.02 79.60 54.13 o -9 5 1 634.19 517.48 69.61 o -8 5 1 8.28 36.60 44.93 o -7 5 1 2953.39 2841.72 101.01 o -6 5 1 1537.39 1546.78 129.19 o -5 5 1 4788.39 4753.85 123.02 o -4 5 1 672.10 615.25 35.00 o -3 5 1 6142.09 5571.63 126.51 o -2 5 1 5388.06 4852.12 130.99 o -1 5 1 149.19 143.95 9.79 o 0 5 1 9801.92 9397.43 150.26 o 1 5 1 8329.56 8351.89 156.51 o 2 5 1 6358.83 6031.40 135.82 o 3 5 1 12407.94 12400.46 345.47 o 4 5 1 162.38 152.65 27.36 o 5 5 1 8672.12 8331.67 189.97 o 6 5 1 584.57 538.19 42.30 o 7 5 1 149.90 128.14 39.64 o 8 5 1 2150.98 2267.45 107.17 o 9 5 1 385.54 531.25 108.28 o -9 6 1 4430.14 4676.11 170.40 o -8 6 1 689.21 538.09 149.48 o -7 6 1 12.41 -13.61 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82.68 o 8 7 1 2422.86 2741.47 183.25 o -9 8 1 60.83 203.33 101.16 o -8 8 1 0.51 26.22 54.45 o -7 8 1 4.06 16.06 51.34 o -6 8 1 10.95 -7.09 38.70 o -5 8 1 634.30 663.77 45.12 o -4 8 1 103.13 117.77 27.00 o -3 8 1 0.70 1.70 19.37 o -2 8 1 33.80 17.30 15.07 o -1 8 1 696.31 689.36 24.25 o 0 8 1 344.68 325.55 23.26 o 1 8 1 155.48 155.22 20.37 o 2 8 1 325.49 296.64 28.55 o 3 8 1 578.71 622.93 70.13 o 4 8 1 0.72 18.51 25.24 o 5 8 1 53.09 25.78 32.32 o 6 8 1 82.63 109.21 48.85 o 7 8 1 65.15 76.13 52.09 o 8 8 1 10.56 14.47 55.95 o -8 9 1 922.13 1049.02 84.70 o -7 9 1 972.44 938.76 71.72 o -6 9 1 2907.11 3111.83 120.99 o -5 9 1 951.17 969.36 50.75 o -4 9 1 358.58 269.48 39.31 o -3 9 1 7726.06 7794.31 227.05 o -2 9 1 44.24 49.12 22.73 o -1 9 1 743.83 754.81 32.70 o 0 9 1 836.35 851.56 34.11 o 1 9 1 1512.84 1473.05 45.47 o 2 9 1 81.71 62.89 25.40 o 3 9 1 1030.70 995.26 47.48 o 4 9 1 610.81 634.34 44.37 o 5 9 1 2931.37 3003.30 93.89 o 6 9 1 440.07 361.50 74.48 o 7 9 1 241.43 202.32 96.59 o 8 9 1 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366.22 307.40 63.64 o 4 14 1 7617.38 8091.15 250.46 o -3 15 1 977.15 922.44 64.74 o -2 15 1 31.63 16.41 47.60 o -1 15 1 266.91 233.58 49.68 o 0 15 1 239.90 307.93 51.94 o 1 15 1 36.87 72.09 114.63 o 2 15 1 55.23 107.02 61.06 o 3 15 1 23.63 -109.80 68.11 o -1 16 1 202.00 333.98 104.72 o -10 0 2 236.16 244.52 83.88 o -9 0 2 260.05 245.54 75.75 o -8 0 2 6984.83 7571.03 324.57 o -7 0 2 4841.41 5175.63 230.70 o -6 0 2 7624.60 8147.37 326.94 o -5 0 2 17116.30 14913.74 446.24 o -4 0 2 510.82 515.26 29.24 o -3 0 2 4785.11 5478.89 242.18 o -2 0 2 154794.16 160035.06 3897.43 o -1 0 2 4197.30 3769.81 134.62 o 0 0 2 3415.67 3640.00 79.06 o 1 0 2 107485.45 101081.11 3475.68 o 2 0 2 110846.12 102623.98 3533.05 o 3 0 2 3008.53 2915.92 95.06 o 4 0 2 5589.93 4923.99 146.27 o 5 0 2 29965.70 27302.36 816.76 o 6 0 2 906.30 655.30 51.52 o 7 0 2 286.07 260.71 46.97 o 8 0 2 6889.16 6732.65 296.44 o 9 0 2 1187.62 1232.56 121.02 o -10 1 2 88.36 -3.39 47.25 o -9 1 2 4750.29 5266.69 194.21 o -8 1 2 35.70 27.46 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