#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:53:41 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180929 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/09/2200911.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_2200911_Fobs loop_ _publ_author_name 'Ouarsal, Rachid' 'Tahiri, Aziz Alaoui' 'Bali, Brahim El' 'Lachkar, Mohammed' 'Bolte, Michael' _publ_section_title ; Strontium dihydrogenphosphite ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i19 _journal_page_last i20 _journal_volume 58 _journal_year 2002 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.870 _cell_angle_beta 104.510 _cell_angle_gamma 106.550 _cell_length_a 5.7970 _cell_length_b 7.2060 _cell_length_c 8.0680 _exptl_crystal_F_000 236.00 _reflns_d_resolution_high 0.8401 _cod_data_source_file mg6000Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B24 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.78 _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' 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 0 118.15 104.10 13.39 o 2 0 0 101.61 109.13 8.44 o 3 0 0 5776.15 6346.98 152.46 o 4 0 0 120.72 158.64 5.60 o 5 0 0 7.90 38.37 12.66 o 6 0 0 612.18 541.14 11.25 o -6 1 0 5.09 4.61 0.52 o -5 1 0 1379.60 1668.50 41.23 o -4 1 0 13.11 14.89 5.22 o -3 1 0 21.17 44.70 5.64 o -2 1 0 641.94 590.44 21.76 o -1 1 0 127.34 100.40 7.44 o 0 1 0 16.59 14.16 0.72 o 1 1 0 330.88 297.68 14.16 o 2 1 0 2575.79 2757.47 80.59 o 3 1 0 1080.76 1299.05 63.75 o 4 1 0 101.62 130.84 9.65 o 5 1 0 526.07 751.44 31.69 o -6 2 0 827.32 721.87 14.87 o -5 2 0 2.13 8.79 4.72 o -4 2 0 627.09 683.14 20.20 o -3 2 0 4605.93 4133.55 319.83 o -2 2 0 0.66 9.62 6.32 o -1 2 0 539.58 561.30 16.05 o 0 2 0 8433.20 7477.66 149.99 o 1 2 0 464.89 415.72 8.75 o 2 2 0 1531.87 1559.05 68.74 o 3 2 0 2796.49 2962.86 173.49 o 4 2 0 2.00 8.08 4.44 o 5 2 0 813.64 712.74 14.69 o -6 3 0 125.14 113.51 2.71 o -5 3 0 1233.86 1284.88 87.54 o -4 3 0 667.42 757.11 92.30 o -3 3 0 1622.80 1933.85 68.81 o -2 3 0 1850.55 1934.65 53.90 o -1 3 0 39.29 36.30 1.16 o 0 3 0 220.71 196.53 4.36 o 1 3 0 1205.99 1087.28 22.18 o 2 3 0 957.04 828.45 20.26 o 3 3 0 381.12 506.16 23.76 o 4 3 0 68.93 90.34 8.73 o 5 3 0 34.72 32.41 1.08 o -6 4 0 426.31 387.56 8.19 o -5 4 0 7.36 21.63 7.51 o -4 4 0 1732.26 2038.77 83.06 o -3 4 0 2189.98 2564.90 125.46 o -2 4 0 726.18 730.07 24.55 o -1 4 0 2317.24 2091.08 42.26 o 0 4 0 969.87 875.47 17.94 o 1 4 0 258.35 248.39 5.40 o 2 4 0 1003.30 912.13 18.68 o 3 4 0 902.28 1122.85 110.00 o 4 4 0 4.41 9.47 4.46 o -6 5 0 144.71 133.29 3.10 o -5 5 0 565.81 678.85 14.73 o -4 5 0 482.50 567.98 37.33 o -3 5 0 198.99 283.59 20.05 o -2 5 0 460.25 457.46 81.23 o -1 5 0 501.20 456.61 9.57 o 0 5 0 1079.74 997.70 20.38 o 1 5 0 123.28 127.12 2.98 o 2 5 0 156.13 160.99 3.65 o 3 5 0 575.36 660.61 89.87 o -6 6 0 64.03 62.90 1.68 o -5 6 0 496.10 447.26 9.38 o -4 6 0 1062.58 1194.25 128.70 o -3 6 0 825.00 919.65 80.39 o -2 6 0 1520.25 1359.26 27.61 o -1 6 0 1317.71 1239.30 25.22 o 0 6 0 768.86 739.36 15.22 o 1 6 0 292.59 272.97 5.89 o 2 6 0 513.83 359.28 12.35 o -5 7 0 7.77 6.38 0.55 o -4 7 0 373.68 374.63 49.72 o -3 7 0 350.80 464.28 35.30 o -2 7 0 19.33 24.94 10.57 o -1 7 0 201.09 199.92 4.44 o 0 7 0 1041.19 1011.90 20.67 o 1 7 0 25.33 22.94 0.89 o -4 8 0 72.27 88.75 10.46 o -3 8 0 31.75 55.87 8.42 o -2 8 0 579.93 987.21 25.69 o -1 8 0 133.46 131.56 3.07 o 0 8 0 11.04 11.21 0.65 o 0 -8 1 674.30 985.43 204.65 o 1 -8 1 369.46 365.42 7.74 o 2 -8 1 567.30 552.51 11.48 o 3 -8 1 204.65 187.32 4.17 o 4 -8 1 421.89 403.87 8.51 o -2 -7 1 76.81 142.96 34.97 o -1 -7 1 3.35 4.69 4.15 o 0 -7 1 338.89 493.37 135.10 o 1 -7 1 18.87 18.59 0.80 o 2 -7 1 200.18 187.19 4.17 o 3 -7 1 753.83 665.72 13.75 o 4 -7 1 18.78 18.36 0.80 o 5 -7 1 72.74 96.25 16.37 o -3 -6 1 10.34 11.90 0.67 o -2 -6 1 1180.83 1155.80 23.55 o -1 -6 1 512.37 664.93 159.88 o 0 -6 1 117.89 167.76 36.27 o 1 -6 1 2667.41 2532.96 51.09 o 2 -6 1 1923.45 1777.47 35.98 o 3 -6 1 105.59 95.48 2.34 o 4 -6 1 762.58 713.81 14.71 o 5 -6 1 1190.97 1521.00 149.78 o -4 -5 1 324.80 325.87 6.95 o -3 -5 1 276.88 266.64 5.76 o -2 -5 1 70.58 44.06 9.97 o -1 -5 1 233.36 335.24 68.11 o 0 -5 1 176.21 201.90 38.79 o 1 -5 1 24.64 21.99 0.87 o 2 -5 1 31.77 28.37 1.00 o 3 -5 1 1003.40 889.28 18.22 o 4 -5 1 4.02 24.84 9.51 o 5 -5 1 37.39 45.09 5.87 o 6 -5 1 547.27 648.20 23.69 o -4 -4 1 226.21 212.05 4.67 o -3 -4 1 30.35 30.99 1.05 o -2 -4 1 3652.65 3334.09 565.27 o -1 -4 1 663.80 683.97 117.93 o 0 -4 1 23.64 26.77 7.17 o 1 -4 1 5494.88 4934.58 102.97 o 2 -4 1 90.43 81.22 2.05 o 3 -4 1 64.49 57.64 1.59 o 4 -4 1 1539.85 1757.08 38.19 o 5 -4 1 854.78 943.04 49.29 o 6 -4 1 89.81 101.76 6.40 o -5 -3 1 0.46 0.39 0.43 o -4 -3 1 1042.50 971.62 19.86 o -3 -3 1 15.53 14.40 0.72 o -2 -3 1 211.71 189.32 12.43 o -1 -3 1 3127.66 2616.19 325.27 o 0 -3 1 1715.94 1230.72 160.70 o 1 -3 1 68.37 66.92 8.46 o 2 -3 1 1100.41 954.71 19.52 o 3 -3 1 1574.96 1392.94 28.29 o 4 -3 1 103.61 146.31 22.07 o 5 -3 1 21.12 25.99 5.08 o 6 -3 1 156.20 170.19 5.34 o -5 -2 1 1256.75 1150.42 23.44 o -4 -2 1 78.80 70.13 1.84 o -3 -2 1 27.88 24.57 0.92 o -2 -2 1 7083.45 6530.03 125.12 o -1 -2 1 52.05 67.65 7.16 o 0 -2 1 336.09 224.52 21.93 o 1 -2 1 9111.97 8781.67 123.58 o 2 -2 1 105.79 98.73 2.40 o 3 -2 1 792.93 704.82 14.52 o 4 -2 1 2190.63 2334.95 92.71 o 5 -2 1 302.48 344.22 17.34 o 6 -2 1 388.14 449.12 27.39 o -6 -1 1 15.09 14.78 10.09 o -5 -1 1 392.46 361.37 7.66 o -4 -1 1 1005.61 865.00 17.73 o -3 -1 1 57.26 87.02 6.56 o -2 -1 1 566.08 518.33 11.73 o -1 -1 1 89.21 99.79 7.62 o 0 -1 1 1516.23 1344.64 27.33 o 1 -1 1 3526.30 3486.94 230.30 o 2 -1 1 1569.13 2001.27 53.06 o 3 -1 1 244.70 229.07 5.01 o 4 -1 1 1965.00 2724.26 180.74 o 5 -1 1 219.88 262.62 13.75 o 6 -1 1 56.87 75.43 7.53 o -6 0 1 268.79 337.90 33.87 o -4 0 1 332.31 302.91 6.49 o -3 0 1 3378.84 4069.90 183.01 o -2 0 1 4817.11 4853.69 208.67 o -1 0 1 281.18 295.49 17.53 o 0 0 1 4909.60 4328.01 86.99 o 1 0 1 6391.45 6340.54 176.26 o 2 0 1 1991.75 1735.75 35.15 o 3 0 1 2090.23 1791.31 36.25 o 4 0 1 957.06 853.28 17.50 o 5 0 1 80.65 98.77 6.59 o 6 0 1 822.39 1035.97 52.36 o -6 1 1 71.61 101.25 6.25 o -5 1 1 997.65 886.99 18.18 o -4 1 1 500.23 421.05 8.85 o -3 1 1 114.20 151.32 6.53 o -2 1 1 3028.62 1446.22 437.19 o -1 1 1 76.63 91.76 8.23 o 0 1 1 115.40 110.95 8.07 o 1 1 1 4832.32 4399.18 383.39 o 2 1 1 432.85 386.35 8.16 o 3 1 1 22.98 20.97 0.85 o 4 1 1 819.58 740.23 15.24 o 5 1 1 277.96 320.39 15.05 o -6 2 1 463.73 496.16 38.06 o -5 2 1 951.15 843.05 17.30 o -4 2 1 244.26 230.39 5.04 o -3 2 1 3103.91 3331.29 85.28 o -2 2 1 219.86 228.17 10.85 o -1 2 1 751.91 595.80 52.54 o 0 2 1 2693.31 2353.81 279.66 o 1 2 1 15.25 4.99 5.66 o 2 2 1 14.01 12.09 0.67 o 3 2 1 3375.56 2988.98 60.21 o 4 2 1 207.24 188.95 4.21 o 5 2 1 6.70 6.09 4.23 o -6 3 1 893.81 982.30 69.73 o -5 3 1 1025.03 897.39 18.38 o -4 3 1 154.30 137.52 3.19 o -3 3 1 606.94 520.95 10.85 o -2 3 1 7305.01 8127.11 153.25 o -1 3 1 1477.44 1483.12 149.85 o 0 3 1 671.59 595.80 105.03 o 1 3 1 2748.29 3027.15 70.41 o 2 3 1 14.63 13.34 0.70 o 3 3 1 155.67 151.38 3.46 o 4 3 1 224.66 206.34 4.55 o -6 4 1 133.25 162.56 9.28 o -5 4 1 307.40 81.41 7.45 o -4 4 1 1084.87 941.50 19.26 o -3 4 1 253.38 221.19 4.86 o -2 4 1 314.78 330.49 49.89 o -1 4 1 1016.15 947.30 146.99 o 0 4 1 1665.52 1587.81 338.77 o 1 4 1 30.86 31.45 1.07 o 2 4 1 434.40 409.65 8.62 o 3 4 1 1085.40 1027.82 20.99 o 4 4 1 10.53 9.91 0.63 o -6 5 1 662.04 816.77 57.16 o -5 5 1 672.89 613.03 12.70 o -4 5 1 161.02 136.21 3.15 o -3 5 1 382.77 349.12 7.41 o -2 5 1 2583.47 3697.69 76.62 o -1 5 1 732.15 748.24 135.69 o 0 5 1 935.53 1028.74 260.99 o 1 5 1 2235.94 2117.04 42.78 o 2 5 1 203.06 198.03 4.39 o 3 5 1 337.09 308.99 6.61 o -6 6 1 3.66 12.27 6.85 o -5 6 1 19.82 18.69 0.80 o -4 6 1 1582.61 1383.74 28.11 o -3 6 1 38.54 38.87 1.21 o -2 6 1 73.74 68.03 1.79 o -1 6 1 487.25 600.99 131.10 o 0 6 1 808.37 888.62 259.91 o 1 6 1 10.03 8.23 0.60 o 2 6 1 142.63 135.47 3.14 o -5 7 1 569.62 517.04 10.77 o -4 7 1 621.19 567.16 11.77 o -3 7 1 634.91 598.76 12.40 o -2 7 1 862.53 819.23 16.82 o -1 7 1 1074.20 1104.20 317.53 o 0 7 1 245.35 328.51 90.18 o 1 7 1 445.16 450.26 9.44 o -4 8 1 226.22 205.14 4.53 o -3 8 1 13.38 11.98 0.67 o -2 8 1 183.83 292.88 9.87 o -1 8 1 190.50 270.53 70.89 o 0 -8 2 318.74 321.84 6.87 o 1 -8 2 0.93 9.47 5.38 o 2 -8 2 347.63 442.87 117.78 o 3 -8 2 513.43 508.77 75.42 o -2 -7 2 150.89 145.95 3.35 o -1 -7 2 101.06 96.01 2.35 o 0 -7 2 210.75 201.87 4.47 o 1 -7 2 362.85 409.07 120.66 o 2 -7 2 113.27 147.15 29.05 o 3 -7 2 268.06 275.89 21.42 o 4 -7 2 241.90 219.44 4.82 o -3 -6 2 50.96 54.13 1.51 o -2 -6 2 153.09 161.74 3.66 o -1 -6 2 2081.35 2004.60 40.53 o 0 -6 2 278.53 259.05 5.61 o 1 -6 2 441.46 516.86 116.18 o 2 -6 2 1270.30 1362.29 144.94 o 3 -6 2 937.42 904.83 24.86 o 4 -6 2 64.34 55.87 1.54 o 5 -6 2 434.34 384.21 8.12 o -4 -5 2 146.75 207.94 28.41 o -3 -5 2 363.04 346.27 7.36 o -2 -5 2 150.59 144.77 3.33 o -1 -5 2 289.62 270.91 5.85 o 0 -5 2 690.06 650.48 13.44 o 1 -5 2 275.52 281.53 23.36 o 2 -5 2 1508.07 1641.82 89.89 o 3 -5 2 975.54 1292.25 180.50 o 4 -5 2 12.40 12.43 0.68 o 5 -5 2 166.30 156.56 3.57 o -4 -4 2 874.35 934.24 88.90 o -3 -4 2 1.20 0.68 0.45 o -2 -4 2 323.16 314.92 6.73 o -1 -4 2 1526.80 1389.37 28.22 o 0 -4 2 75.60 74.72 1.92 o 1 -4 2 1049.77 1061.43 49.69 o 2 -4 2 1291.84 1440.24 65.84 o 3 -4 2 242.20 233.92 12.38 o 4 -4 2 1676.04 1745.45 113.97 o 5 -4 2 518.77 448.26 9.39 o 6 -4 2 86.63 74.52 1.92 o -5 -3 2 53.38 58.38 8.64 o -4 -3 2 1895.87 1974.48 163.65 o -3 -3 2 264.38 188.97 9.85 o -2 -3 2 94.90 95.10 2.34 o -1 -3 2 5106.98 4634.00 93.11 o 0 -3 2 2001.82 1828.97 37.02 o 1 -3 2 1308.88 1533.54 27.25 o 2 -3 2 2904.19 3052.27 159.54 o 3 -3 2 640.01 638.63 45.15 o 4 -3 2 4.19 11.88 8.09 o 5 -3 2 324.03 292.85 6.29 o 6 -3 2 275.48 223.97 4.91 o -5 -2 2 354.19 422.71 45.61 o -4 -2 2 831.29 879.94 110.72 o -3 -2 2 162.70 202.72 11.66 o -2 -2 2 1195.00 1076.52 21.96 o -1 -2 2 37.53 36.38 1.16 o 0 -2 2 457.12 484.38 44.42 o 1 -2 2 3660.01 3262.64 151.57 o 2 -2 2 299.08 312.27 11.84 o 3 -2 2 329.76 398.83 29.07 o 4 -2 2 3722.19 4337.27 392.96 o 5 -2 2 70.72 67.21 1.77 o 6 -2 2 14.04 12.64 0.68 o -6 -1 2 64.71 64.32 8.29 o -5 -1 2 34.00 62.28 8.49 o -4 -1 2 2905.80 3420.23 109.39 o -3 -1 2 113.02 145.10 5.99 o -2 -1 2 31.61 28.35 1.00 o -1 -1 2 12273.12 10869.78 217.83 o 0 -1 2 186.66 188.06 9.06 o 1 -1 2 1741.28 1807.21 38.12 o 2 -1 2 3852.27 4394.83 244.29 o 3 -1 2 396.78 452.65 30.88 o 4 -1 2 249.69 270.14 11.39 o 5 -1 2 660.31 568.89 11.81 o -6 0 2 395.35 554.06 64.55 o -5 0 2 299.51 366.88 19.71 o -4 0 2 28.69 49.81 6.06 o -3 0 2 1609.30 1611.49 22.33 o -2 0 2 5338.76 5762.71 108.25 o -1 0 2 178.81 229.09 29.23 o 0 0 2 110.82 135.07 8.81 o 1 0 2 6526.16 7035.95 244.30 o 2 0 2 0.11 13.87 6.85 o 3 0 2 147.23 211.58 11.31 o 4 0 2 1246.02 1097.57 22.38 o 5 0 2 15.80 15.85 0.75 o -6 1 2 1.02 10.51 5.33 o -5 1 2 252.73 282.36 24.91 o -4 1 2 2463.10 2471.12 97.62 o -3 1 2 8.40 23.59 6.06 o -2 1 2 1406.80 1585.88 41.10 o -1 1 2 11320.49 9937.75 199.19 o 0 1 2 587.91 713.28 23.30 o 1 1 2 3540.77 3836.40 206.24 o 2 1 2 2393.86 2347.15 146.21 o 3 1 2 27.05 40.00 5.33 o 4 1 2 709.23 836.31 27.10 o 5 1 2 385.38 345.41 7.34 o -6 2 2 969.88 964.29 74.66 o -5 2 2 37.98 49.03 5.25 o -4 2 2 25.85 28.09 6.81 o -3 2 2 534.89 594.25 33.15 o -2 2 2 51.47 50.92 1.45 o -1 2 2 27.10 23.19 0.89 o 0 2 2 2076.70 2235.64 75.34 o 1 2 2 1963.59 2159.71 190.72 o 2 2 2 723.18 704.83 61.55 o 3 2 2 513.74 566.62 45.05 o 4 2 2 483.87 556.15 19.71 o -6 3 2 287.05 356.03 20.36 o -5 3 2 1515.26 1906.64 96.09 o -4 3 2 3745.82 4642.42 257.30 o -3 3 2 954.86 1000.58 40.75 o -2 3 2 1555.62 1368.60 27.81 o -1 3 2 5320.12 4748.43 95.40 o 0 3 2 267.19 240.16 5.24 o 1 3 2 473.03 498.26 163.62 o 2 3 2 1398.08 1380.22 146.83 o 3 3 2 110.13 129.07 16.90 o 4 3 2 854.73 767.11 15.77 o -6 4 2 677.21 754.41 19.62 o -5 4 2 210.82 230.11 22.25 o -4 4 2 96.66 117.22 6.31 o -3 4 2 407.72 432.20 12.95 o -2 4 2 1.60 1.50 0.46 o -1 4 2 393.32 364.32 7.72 o 0 4 2 419.71 384.10 8.11 o 1 4 2 287.68 331.05 65.79 o 2 4 2 511.54 571.69 49.79 o 3 4 2 104.53 132.62 12.31 o -6 5 2 369.14 448.59 14.56 o -5 5 2 808.80 943.82 15.10 o -4 5 2 947.34 1007.96 41.35 o -3 5 2 2829.50 3306.79 74.40 o -2 5 2 1164.55 1053.63 21.50 o -1 5 2 384.67 364.28 7.72 o 0 5 2 1261.29 1179.70 24.02 o 1 5 2 1261.43 1156.95 444.28 o 2 5 2 493.15 683.80 124.35 o 3 5 2 109.58 169.15 15.31 o -6 6 2 85.90 96.97 7.19 o -5 6 2 63.46 68.23 5.14 o -4 6 2 491.19 582.37 55.16 o -3 6 2 262.63 239.60 5.23 o -2 6 2 41.63 38.32 1.20 o -1 6 2 842.82 776.36 15.96 o 0 6 2 19.90 18.76 0.80 o 1 6 2 1.92 9.48 4.95 o 2 6 2 208.97 333.66 70.66 o -5 7 2 444.43 432.13 36.22 o -4 7 2 36.98 51.47 5.53 o -3 7 2 1047.22 951.07 19.45 o -2 7 2 754.36 718.68 14.81 o -1 7 2 7.20 7.59 0.59 o 0 7 2 522.10 498.73 10.40 o -3 8 2 23.35 25.20 0.93 o -2 8 2 155.55 155.71 3.54 o 0 -8 3 96.29 92.26 2.28 o 1 -8 3 131.74 129.35 3.02 o 2 -8 3 336.34 321.88 6.87 o 3 -8 3 140.47 139.09 3.22 o -2 -7 3 224.49 324.30 75.92 o -1 -7 3 125.48 189.71 38.21 o 0 -7 3 877.61 860.08 17.63 o 1 -7 3 729.60 696.18 14.36 o 2 -7 3 2.82 3.11 0.49 o 3 -7 3 614.12 745.11 22.93 o 4 -7 3 631.78 686.95 68.36 o -3 -6 3 91.39 111.27 19.59 o -2 -6 3 47.84 71.64 14.69 o -1 -6 3 683.09 849.11 177.87 o 0 -6 3 322.93 305.35 6.54 o 2 -6 3 1208.21 1114.25 22.72 o 3 -6 3 268.44 281.11 12.85 o 4 -6 3 83.33 121.82 8.02 o 5 -6 3 401.68 345.55 61.13 o -4 -5 3 33.71 37.58 1.18 o -3 -5 3 1523.05 1554.20 272.71 o -2 -5 3 76.20 79.30 13.76 o -1 -5 3 0.92 9.27 6.44 o 0 -5 3 3116.95 2922.00 58.88 o 1 -5 3 181.40 170.66 3.85 o 2 -5 3 114.31 110.63 2.64 o 3 -5 3 1484.71 1776.17 41.81 o 4 -5 3 875.06 959.95 63.32 o 5 -5 3 110.65 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