#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/15/2201517.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_2201517_Fobs loop_ _publ_author_name 'Ouarsal, Rachid' 'Alaoui Tahiri, Aziz' 'Lachkar, Mohammed' 'Slimani, Zineb' 'El Bali, Brahim' 'Bolte, Michael' _publ_section_title ; Barium dihydrogen phosphite hemihydrate ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i72 _journal_page_last i73 _journal_volume 58 _journal_year 2002 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.493 _cell_angle_gamma 90.000 _cell_length_a 11.2351 _cell_length_b 8.7244 _cell_length_c 14.0518 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.6800 _[local]_cod_data_source_file mg6016Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' b26 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 452.25 _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+1/2, -z+1/2' '-x, -y, -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 114985.71 119873.61 3845.02 o 6 0 0 445.90 427.02 189.59 o 8 0 0 12310.32 11665.71 518.23 o 10 0 0 3852.82 3536.08 215.82 o 12 0 0 992.04 952.20 161.34 o 14 0 0 88.26 262.96 161.94 o 16 0 0 3464.54 2780.89 220.10 o 2 1 0 2609.88 1878.13 253.02 o 3 1 0 24848.81 22601.21 333.59 o 4 1 0 13251.25 11843.99 214.64 o 5 1 0 32673.59 31104.06 734.76 o 6 1 0 997.63 933.28 150.40 o 7 1 0 28841.68 27821.09 1044.17 o 8 1 0 272.96 722.99 158.97 o 9 1 0 8422.62 8259.86 270.40 o 10 1 0 2.52 389.87 129.64 o 11 1 0 3118.97 3117.45 136.39 o 12 1 0 14.54 149.67 133.77 o 13 1 0 6.26 56.20 129.37 o 14 1 0 738.99 962.28 124.78 o 15 1 0 135.51 128.96 120.61 o 16 1 0 23.26 113.39 129.46 o 0 2 0 41349.79 41955.55 722.80 o 1 2 0 18170.47 17693.66 328.12 o 2 2 0 121491.27 139179.20 2545.11 o 3 2 0 9420.90 8009.99 215.27 o 4 2 0 53474.54 57264.27 1024.31 o 5 2 0 80.33 321.92 154.76 o 6 2 0 16956.89 15989.84 363.80 o 7 2 0 36.65 105.34 126.14 o 8 2 0 840.32 877.61 122.67 o 9 2 0 274.50 264.67 123.78 o 10 2 0 2282.56 2345.58 123.43 o 11 2 0 38.87 90.05 116.47 o 12 2 0 2300.16 2288.93 126.60 o 13 2 0 0.55 24.69 125.72 o 14 2 0 386.31 412.11 124.12 o 15 2 0 16.83 115.85 121.92 o 16 2 0 14.70 35.28 135.90 o 1 3 0 22137.56 21006.62 345.18 o 2 3 0 3.52 74.27 199.48 o 3 3 0 29357.36 30211.42 948.24 o 4 3 0 481.30 678.57 169.37 o 5 3 0 34561.27 33859.84 866.41 o 6 3 0 276.03 602.12 142.68 o 7 3 0 8861.44 8766.50 246.68 o 8 3 0 5587.79 5805.05 195.09 o 9 3 0 16199.29 17169.64 782.82 o 10 3 0 299.24 596.86 114.43 o 11 3 0 537.63 576.03 120.28 o 12 3 0 25.39 100.70 114.44 o 13 3 0 1005.64 1068.35 123.53 o 14 3 0 100.52 122.25 117.30 o 15 3 0 308.90 351.61 129.80 o 16 3 0 376.83 261.23 140.38 o 0 4 0 126581.63 134960.28 2092.78 o 1 4 0 17625.36 17042.26 216.68 o 2 4 0 36933.48 35507.26 537.44 o 3 4 0 2928.72 2459.53 170.89 o 4 4 0 17863.40 18125.47 637.39 o 5 4 0 1296.78 1359.59 155.56 o 6 4 0 2097.50 2278.32 142.89 o 7 4 0 1053.44 1142.98 130.46 o 8 4 0 541.07 625.99 132.51 o 9 4 0 2387.50 2456.30 117.85 o 10 4 0 2412.90 2546.81 133.83 o 11 4 0 1738.10 1946.88 124.78 o 12 4 0 28.83 -22.99 123.31 o 13 4 0 1050.29 947.78 132.26 o 14 4 0 47.99 238.19 132.15 o 15 4 0 32.58 19.56 135.08 o 1 5 0 6516.58 6687.37 168.16 o 2 5 0 5976.83 5674.44 174.99 o 3 5 0 21860.12 23228.26 861.59 o 4 5 0 19200.54 19775.56 766.90 o 5 5 0 6504.40 6840.70 260.88 o 6 5 0 5874.77 5927.81 282.93 o 7 5 0 29371.30 32005.53 1651.75 o 8 5 0 1534.12 1739.32 130.79 o 9 5 0 1050.33 1244.52 123.11 o 10 5 0 109.97 163.33 117.83 o 11 5 0 4926.86 5703.19 257.24 o 12 5 0 55.72 128.48 125.24 o 13 5 0 9.65 96.97 127.97 o 14 5 0 333.31 319.78 132.42 o 15 5 0 349.66 190.29 132.18 o 0 6 0 24605.25 23555.74 819.04 o 1 6 0 3623.13 3273.88 150.57 o 2 6 0 31369.35 31044.07 495.33 o 3 6 0 2657.76 2661.14 139.60 o 4 6 0 22604.04 23943.25 951.08 o 5 6 0 733.29 915.01 130.67 o 6 6 0 9343.89 10182.04 577.99 o 7 6 0 631.51 648.21 129.64 o 8 6 0 3028.77 3519.31 200.69 o 9 6 0 2332.25 2559.23 187.53 o 10 6 0 1312.14 1456.42 129.41 o 11 6 0 2454.18 2799.25 159.98 o 12 6 0 103.10 147.44 118.90 o 13 6 0 641.79 609.45 126.49 o 14 6 0 99.45 108.70 136.11 o 1 7 0 5116.77 5469.29 157.37 o 2 7 0 2802.06 2667.21 143.10 o 3 7 0 6701.50 6681.04 228.42 o 4 7 0 3789.17 4040.96 171.48 o 5 7 0 14036.45 15670.01 785.66 o 6 7 0 2831.09 3234.31 216.32 o 7 7 0 4279.79 4807.35 266.97 o 8 7 0 3532.52 4196.13 279.63 o 9 7 0 8375.06 9581.90 721.24 o 10 7 0 688.49 873.28 115.84 o 11 7 0 8.70 66.15 114.17 o 12 7 0 109.31 129.94 114.93 o 13 7 0 396.39 288.01 126.92 o 0 8 0 27650.87 27520.11 1200.34 o 1 8 0 30877.30 31243.64 804.54 o 2 8 0 28779.62 30155.65 1009.79 o 3 8 0 10710.95 11123.61 470.80 o 4 8 0 12760.78 13363.28 603.86 o 5 8 0 1049.92 1246.79 128.05 o 6 8 0 7690.73 8782.55 469.33 o 7 8 0 269.07 352.67 124.23 o 8 8 0 953.83 1115.81 129.06 o 9 8 0 367.41 422.02 125.69 o 10 8 0 869.73 974.88 130.20 o 11 8 0 984.86 947.72 129.62 o 12 8 0 517.65 462.92 121.25 o 1 9 0 586.47 644.75 117.41 o 2 9 0 2349.00 2414.30 137.94 o 3 9 0 900.90 986.95 128.26 o 4 9 0 9833.77 10054.93 450.43 o 5 9 0 1277.53 1352.49 127.63 o 6 9 0 9366.20 10038.96 547.61 o 7 9 0 4136.51 4533.38 274.67 o 8 9 0 2768.57 2965.19 162.00 o 9 9 0 1175.25 1331.95 125.11 o 10 9 0 49.72 117.82 129.35 o 11 9 0 1429.55 1247.11 128.08 o 0 10 0 6186.26 6464.61 193.93 o 1 10 0 10332.06 10653.27 207.85 o 2 10 0 2164.19 2281.42 108.22 o 3 10 0 6310.61 6586.60 213.65 o 4 10 0 6299.63 6504.34 289.26 o 5 10 0 3222.44 3276.89 175.17 o 6 10 0 1763.64 1847.52 122.40 o 7 10 0 36.49 86.31 131.71 o 8 10 0 3157.19 3112.67 206.21 o 9 10 0 315.60 218.49 120.47 o 10 10 0 183.33 177.59 133.96 o 1 11 0 157.97 218.85 105.57 o 2 11 0 2780.68 2759.28 111.91 o 3 11 0 776.03 815.74 113.60 o 4 11 0 4798.35 4686.78 189.23 o 5 11 0 649.35 752.08 120.02 o 6 11 0 3605.09 3391.29 172.15 o 7 11 0 458.39 411.04 129.61 o 8 11 0 2727.46 2266.45 172.58 o 0 12 0 1355.35 1134.69 155.47 o 1 12 0 6712.48 5808.72 179.16 o 2 12 0 2632.89 2369.45 129.81 o 3 12 0 2843.24 2532.71 188.15 o 4 12 0 2259.66 1999.15 166.85 o 5 12 0 372.54 288.47 118.56 o -15 0 1 6780.55 6389.57 232.91 o -13 0 1 10256.33 10508.97 223.96 o -11 0 1 464.55 371.56 205.89 o -9 0 1 600.33 663.15 165.92 o -7 0 1 11366.30 9935.58 368.66 o -5 0 1 4694.89 3503.35 230.69 o -3 0 1 1787.66 973.80 293.58 o 3 0 1 28565.90 28536.92 1490.73 o 5 0 1 19248.33 18982.88 940.20 o 7 0 1 907.31 889.91 229.97 o 9 0 1 4733.91 4687.94 177.12 o 11 0 1 7402.02 7700.44 241.79 o 13 0 1 10898.34 10484.57 445.69 o 15 0 1 8778.27 8100.71 340.38 o -16 1 1 589.29 436.77 130.11 o -15 1 1 217.34 207.22 128.08 o -14 1 1 5020.20 5032.64 139.01 o -13 1 1 612.65 670.73 130.91 o -12 1 1 18376.25 18906.00 341.12 o -11 1 1 199.98 290.68 115.75 o -10 1 1 31160.54 31318.26 685.00 o -9 1 1 3413.21 3257.74 129.68 o -8 1 1 27698.38 26370.70 859.50 o -7 1 1 2093.96 2146.36 129.43 o -6 1 1 13364.01 11965.02 345.16 o -5 1 1 1965.69 1826.50 157.97 o -4 1 1 2997.18 2726.87 171.76 o -3 1 1 21828.61 20431.99 599.93 o -2 1 1 4.86 -14.23 240.66 o 2 1 1 559.81 322.21 233.57 o 3 1 1 12018.80 11002.11 237.14 o 4 1 1 34441.14 34373.64 477.37 o 5 1 1 1834.49 1763.50 148.01 o 6 1 1 28629.10 28065.34 836.93 o 7 1 1 5648.94 5545.44 172.26 o 8 1 1 57856.84 58596.40 2068.96 o 9 1 1 118.06 258.82 125.46 o 10 1 1 29303.67 29861.32 787.00 o 11 1 1 821.12 897.70 138.50 o 12 1 1 18132.07 18908.58 168.17 o 13 1 1 3.37 76.92 128.03 o 14 1 1 3991.91 4091.11 134.14 o 15 1 1 615.09 611.29 127.41 o 16 1 1 592.06 467.13 134.83 o -16 2 1 159.23 199.72 136.02 o -15 2 1 8697.88 7766.14 453.00 o -14 2 1 50.73 73.15 141.85 o -13 2 1 7718.02 8039.21 149.31 o -12 2 1 150.65 216.32 114.44 o -11 2 1 4274.60 4518.61 158.48 o -10 2 1 1718.16 1921.53 112.14 o -9 2 1 1021.81 1086.14 129.24 o -8 2 1 530.35 432.41 127.86 o -7 2 1 136.85 232.47 140.50 o -6 2 1 2442.71 2444.24 155.14 o -5 2 1 2581.75 2320.25 153.05 o -4 2 1 1935.23 1639.97 191.77 o -3 2 1 146.87 183.06 205.15 o -2 2 1 13060.13 10946.73 258.96 o -1 2 1 7331.51 6619.42 278.02 o 0 2 1 5104.10 5456.27 270.58 o 1 2 1 3521.97 3144.59 254.97 o 2 2 1 5875.42 5747.35 269.92 o 3 2 1 5372.52 4717.57 195.85 o 4 2 1 1526.88 1772.26 178.02 o 5 2 1 25898.79 25338.85 444.99 o 6 2 1 4.29 86.59 134.01 o 7 2 1 6794.09 6855.90 150.73 o 8 2 1 65.11 146.09 134.26 o 9 2 1 222.52 327.05 119.14 o 10 2 1 1353.49 1446.56 125.54 o 11 2 1 5104.13 5208.64 136.08 o 12 2 1 1037.32 1042.95 115.86 o 13 2 1 10098.57 10301.82 324.26 o 14 2 1 1114.33 1100.26 127.55 o 15 2 1 9002.91 7875.00 360.24 o 16 2 1 479.98 407.55 142.51 o -16 3 1 354.60 301.00 130.50 o -15 3 1 201.37 206.67 135.72 o -14 3 1 6786.28 6665.23 299.79 o -13 3 1 229.56 268.19 118.13 o -12 3 1 13164.98 14173.20 457.49 o -11 3 1 1299.32 1315.20 117.45 o -10 3 1 29883.12 31689.57 1169.97 o -9 3 1 537.94 619.92 116.77 o -8 3 1 20449.68 20781.57 669.73 o -7 3 1 659.80 629.67 121.44 o -6 3 1 21404.83 20950.92 612.51 o -5 3 1 31.96 332.30 141.89 o -4 3 1 2330.42 2305.15 168.61 o -3 3 1 96.40 249.34 170.43 o -2 3 1 2484.06 2217.48 191.78 o -1 3 1 1681.39 1395.77 216.43 o 0 3 1 0.34 139.04 217.95 o 1 3 1 6.83 52.75 188.33 o 2 3 1 62.99 40.35 179.44 o 3 3 1 1320.74 1463.04 193.82 o 4 3 1 9252.44 8199.44 196.87 o 5 3 1 1739.23 1902.24 151.91 o 6 3 1 35028.74 35052.46 1066.74 o 7 3 1 2090.79 2015.09 129.44 o 8 3 1 36122.77 38038.39 1295.61 o 9 3 1 7828.29 8211.12 325.90 o 10 3 1 21770.58 23250.18 1204.89 o 11 3 1 2071.65 2068.17 130.25 o 12 3 1 10061.66 10182.99 240.60 o 13 3 1 655.93 767.49 114.69 o 14 3 1 4408.23 4103.69 144.87 o 15 3 1 1.87 39.53 126.65 o 16 3 1 348.12 198.62 140.28 o -15 4 1 8012.54 6565.46 352.75 o -14 4 1 2596.53 2389.79 139.33 o -13 4 1 14491.50 15921.35 750.48 o -12 4 1 296.04 407.01 121.90 o -11 4 1 3929.86 4310.28 234.76 o -10 4 1 268.34 295.50 111.28 o -9 4 1 403.54 559.54 119.03 o -8 4 1 5519.42 5368.56 261.75 o -7 4 1 4352.66 4548.92 175.23 o -6 4 1 904.58 878.29 129.70 o -5 4 1 2148.35 2252.77 143.65 o -4 4 1 3032.40 2829.09 157.14 o -3 4 1 656.67 614.23 161.92 o -2 4 1 125.88 75.53 160.44 o -1 4 1 3065.31 2702.40 175.41 o 1 4 1 17162.68 18018.33 506.10 o 2 4 1 4264.16 4291.85 172.17 o 3 4 1 17489.12 17774.74 607.39 o 4 4 1 3216.28 3018.66 167.86 o 5 4 1 8957.32 8789.72 267.11 o 6 4 1 5872.00 5915.60 252.95 o 7 4 1 3165.16 3323.01 138.31 o 8 4 1 254.76 387.42 129.12 o 9 4 1 36.93 151.70 117.93 o 10 4 1 286.00 477.81 122.10 o 11 4 1 717.93 730.80 116.32 o 12 4 1 1047.56 1138.19 130.99 o 13 4 1 4906.83 5073.56 196.38 o 14 4 1 105.88 135.51 126.45 o 15 4 1 3215.44 2759.72 180.21 o -15 5 1 196.73 182.21 147.22 o -14 5 1 3389.49 3247.84 222.82 o -13 5 1 3263.14 3291.13 227.33 o -12 5 1 6111.02 7000.53 467.99 o -11 5 1 5446.25 6182.53 289.70 o -10 5 1 13796.60 15773.82 775.99 o -9 5 1 6522.01 7257.49 367.86 o -8 5 1 12288.03 13308.49 741.04 o -7 5 1 714.65 850.13 138.90 o -6 5 1 15548.19 15727.38 586.88 o -5 5 1 150.46 185.77 138.21 o -4 5 1 12231.84 11957.35 241.45 o -3 5 1 4281.86 3958.02 162.05 o -2 5 1 3864.34 3660.87 163.18 o -1 5 1 7426.47 6886.24 171.81 o 0 5 1 918.95 812.63 171.10 o 1 5 1 5326.49 5373.02 172.11 o 2 5 1 1629.47 1731.39 145.15 o 3 5 1 1559.33 1882.74 146.99 o 4 5 1 8664.77 8512.78 287.15 o 5 5 1 4635.12 4668.60 222.07 o 6 5 1 11604.75 12097.43 641.57 o 7 5 1 5146.72 5175.11 244.09 o 8 5 1 24470.97 26448.60 1424.02 o 9 5 1 4121.47 4557.06 248.66 o 10 5 1 22745.37 25456.42 1248.65 o 11 5 1 1159.59 1287.43 120.36 o 12 5 1 11235.12 12203.94 680.53 o 13 5 1 692.95 665.00 120.66 o 14 5 1 2906.97 2688.77 182.62 o 15 5 1 74.83 51.51 138.44 o -14 6 1 2023.63 1796.08 176.20 o -13 6 1 1416.85 1499.97 133.44 o -12 6 1 1575.81 1778.01 125.19 o -11 6 1 2554.68 2882.50 166.35 o -10 6 1 33.25 76.26 116.04 o -9 6 1 22.93 131.59 116.51 o -8 6 1 57.45 196.81 116.30 o -7 6 1 96.89 212.27 133.59 o -6 6 1 3138.93 3584.83 163.01 o -5 6 1 5417.26 5589.47 205.97 o -4 6 1 442.24 431.89 146.62 o -3 6 1 369.14 342.97 148.37 o -2 6 1 2464.64 2944.03 208.27 o -1 6 1 4992.69 4640.37 152.24 o 0 6 1 1359.62 1427.19 163.70 o 1 6 1 707.24 815.85 131.99 o 2 6 1 134.55 604.34 169.28 o 3 6 1 70.71 30.01 133.58 o 4 6 1 17390.16 18330.34 777.58 o 5 6 1 8524.77 9186.64 476.81 o 6 6 1 6798.65 7467.03 352.06 o 7 6 1 301.42 366.06 128.24 o 8 6 1 6538.11 7096.25 392.89 o 9 6 1 5.29 57.05 121.62 o 10 6 1 0.57 -13.90 123.37 o 11 6 1 6746.61 7356.43 454.53 o 12 6 1 191.15 201.47 121.81 o 13 6 1 3321.00 3244.80 225.27 o 14 6 1 2285.76 1919.96 129.55 o -13 7 1 2150.32 2226.27 243.19 o -12 7 1 4825.77 5276.73 293.91 o -11 7 1 2991.38 3317.43 225.23 o -10 7 1 6778.20 7909.26 543.93 o -9 7 1 6653.97 7517.44 433.47 o -8 7 1 11009.67 12474.06 700.23 o -7 7 1 1279.45 1416.23 115.79 o -6 7 1 3199.13 3481.17 198.43 o -5 7 1 1553.36 1676.41 135.61 o -4 7 1 2678.63 2905.42 140.66 o -3 7 1 289.74 223.09 144.13 o -2 7 1 112.62 197.69 153.62 o -1 7 1 1869.85 1782.63 144.40 o 0 7 1 8192.64 8108.64 226.17 o 1 7 1 5430.79 5400.00 151.21 o 2 7 1 4636.26 5023.18 183.71 o 3 7 1 1972.75 2181.04 142.02 o 4 7 1 16352.50 16927.85 851.60 o 5 7 1 19.70 156.37 128.48 o 6 7 1 12836.97 14209.93 855.06 o 7 7 1 3292.93 3962.94 244.93 o 8 7 1 14032.91 15827.90 945.52 o 9 7 1 8029.14 9072.19 591.11 o 10 7 1 8271.56 9528.81 692.30 o 11 7 1 4445.58 4659.19 367.42 o 12 7 1 7411.97 7275.84 441.72 o 13 7 1 1130.11 953.62 124.79 o -12 8 1 562.73 667.18 127.20 o -11 8 1 98.05 178.58 125.95 o -10 8 1 322.92 413.00 125.85 o -9 8 1 510.60 654.30 120.89 o -8 8 1 5200.53 5971.18 290.30 o -7 8 1 2137.55 2391.43 121.73 o -6 8 1 5890.19 6514.98 365.26 o -5 8 1 158.77 260.09 114.34 o -4 8 1 4623.17 4983.60 169.02 o -3 8 1 2797.06 2984.11 129.80 o -2 8 1 1585.79 1545.44 137.72 o -1 8 1 2157.90 2286.78 136.72 o 0 8 1 420.51 454.42 131.07 o 1 8 1 542.60 648.93 118.71 o 2 8 1 6323.27 6435.04 159.37 o 3 8 1 3259.91 3315.70 141.71 o 4 8 1 5550.58 5810.16 297.71 o 5 8 1 529.53 604.91 131.10 o 6 8 1 2707.09 2938.09 152.87 o 7 8 1 11.70 185.76 133.71 o 8 8 1 16.63 47.53 127.56 o 9 8 1 1900.82 2014.93 138.20 o 10 8 1 361.62 359.08 131.83 o 11 8 1 1625.28 1598.71 135.34 o 12 8 1 2095.10 2037.61 140.80 o -11 9 1 5305.14 5047.58 341.60 o -10 9 1 3252.08 3182.76 203.61 o -9 9 1 3332.43 3690.06 222.39 o -8 9 1 2178.41 2294.35 135.61 o -7 9 1 2813.94 3048.78 166.71 o -6 9 1 7331.97 7547.30 340.86 o -5 9 1 183.94 189.61 112.49 o -4 9 1 5364.69 5568.64 170.53 o -3 9 1 2129.52 2180.97 110.80 o -2 9 1 6405.00 6396.61 179.08 o -1 9 1 3617.41 3686.29 130.60 o 0 9 1 2364.20 2417.20 117.83 o 1 9 1 955.58 1018.47 116.47 o 2 9 1 4887.99 4920.43 157.26 o 3 9 1 168.50 290.65 130.38 o 4 9 1 2070.40 2237.58 132.88 o 5 9 1 2279.11 2308.07 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