#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:05:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180821 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/52/2015271.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_2015271_Fobs loop_ _publ_author_name 'Stahl, Kenny' 'Andersen, Jens E. T.' 'Christgau, Stephan' _publ_section_title ; Strontium diibuprofenate dihydrate, strontium malonate sesquihydrate, strontium diascorbate dihydrate and strontium 2-oxidobenzoate hydrate at 120K ; _journal_coeditor_code SK1898 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m144 _journal_page_last m149 _journal_volume 62 _journal_year 2006 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.696 _cell_angle_gamma 90.000 _cell_length_a 6.4358 _cell_length_b 16.1040 _cell_length_c 8.3646 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.6913 _cod_data_source_file sk1898IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' srasm in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 107.63 _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+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 1 -22 0 515.59 617.37 37.80 o 2 -22 0 187.64 188.07 26.31 o 1 -21 0 76.46 88.34 19.01 o 2 -21 0 96.57 94.42 14.81 o 3 -21 0 221.12 255.25 30.54 o 0 -20 0 1448.38 1653.58 62.62 o 1 -20 0 517.47 491.84 34.61 o 2 -20 0 1018.11 1004.02 72.63 o 3 -20 0 495.80 525.34 25.88 o 1 -19 0 110.82 109.95 13.10 o 2 -19 0 223.60 236.69 17.07 o 3 -19 0 155.42 139.90 15.82 o 4 -19 0 493.49 493.96 25.66 o 0 -18 0 1492.20 1589.37 58.84 o 1 -18 0 1534.18 1542.14 33.36 o 2 -18 0 821.71 820.08 28.87 o 3 -18 0 148.35 185.20 16.44 o 4 -18 0 354.42 408.22 23.17 o 1 -17 0 51.17 63.77 13.64 o 2 -17 0 27.25 34.38 15.80 o 3 -17 0 47.43 47.39 11.64 o 4 -17 0 64.62 71.13 13.66 o 5 -17 0 139.73 163.27 18.01 o 0 -16 0 272.06 316.56 20.57 o 1 -16 0 489.17 530.49 16.45 o 2 -16 0 933.43 997.90 30.81 o 3 -16 0 1085.03 1005.57 65.97 o 4 -16 0 546.60 543.72 24.64 o 5 -16 0 511.62 520.53 25.52 o 1 -15 0 193.09 182.81 9.79 o 2 -15 0 1472.25 1367.87 62.35 o 3 -15 0 634.07 586.51 23.25 o 4 -15 0 281.01 277.38 24.11 o 5 -15 0 446.08 415.71 22.84 o 6 -15 0 147.74 177.74 19.15 o 0 -14 0 3097.30 3015.42 92.56 o 1 -14 0 2999.40 3105.00 46.96 o 2 -14 0 585.95 603.78 16.92 o 3 -14 0 804.27 775.93 26.34 o 4 -14 0 425.95 408.06 20.14 o 5 -14 0 120.14 108.84 14.14 o 6 -14 0 259.46 282.71 20.78 o 1 -13 0 115.87 111.45 6.34 o 2 -13 0 1150.99 1157.64 33.15 o 3 -13 0 756.93 720.51 26.99 o 4 -13 0 494.05 447.19 20.64 o 5 -13 0 240.48 266.72 17.85 o 6 -13 0 361.20 395.55 28.12 o 0 -12 0 3267.33 3291.66 68.48 o 1 -12 0 1721.39 1699.24 27.55 o 2 -12 0 588.52 576.48 15.34 o 3 -12 0 1331.39 1288.95 34.58 o 4 -12 0 975.81 900.07 28.27 o 5 -12 0 503.07 513.08 22.46 o 6 -12 0 391.61 429.95 33.34 o 7 -12 0 376.68 372.51 34.23 o 1 -11 0 45.85 47.44 4.50 o 2 -11 0 636.54 634.18 14.94 o 3 -11 0 184.03 158.13 12.56 o 4 -11 0 77.18 90.50 10.89 o 5 -11 0 141.37 162.28 13.81 o 6 -11 0 594.34 604.70 35.79 o 7 -11 0 407.95 406.94 34.96 o 0 -10 0 3197.94 3403.85 69.31 o 1 -10 0 1662.20 1711.50 26.82 o 2 -10 0 1804.16 1813.96 28.01 o 3 -10 0 701.50 695.14 21.85 o 4 -10 0 1685.20 1695.65 42.24 o 5 -10 0 144.79 153.81 10.76 o 6 -10 0 893.46 925.72 31.77 o 7 -10 0 110.71 104.99 15.44 o 1 -9 0 310.81 318.61 16.12 o 2 -9 0 136.86 139.70 5.93 o 3 -9 0 101.95 121.90 6.41 o 4 -9 0 773.66 765.84 19.71 o 5 -9 0 953.65 916.24 23.09 o 6 -9 0 433.89 427.99 20.85 o 7 -9 0 459.54 448.87 23.28 o 8 -9 0 112.61 134.37 27.32 o 0 -8 0 2395.95 2482.80 50.81 o 1 -8 0 2773.81 2881.20 41.18 o 2 -8 0 1220.79 1133.75 28.22 o 3 -8 0 2055.06 1907.55 183.54 o 4 -8 0 1431.76 1373.67 28.84 o 5 -8 0 1474.20 1443.68 31.07 o 6 -8 0 988.71 961.02 39.14 o 7 -8 0 190.98 204.58 17.24 o 1 -7 0 520.94 536.54 10.06 o 2 -7 0 296.70 278.55 6.42 o 3 -7 0 439.60 418.32 9.57 o 4 -7 0 305.82 309.35 11.62 o 5 -7 0 461.36 421.43 14.52 o 6 -7 0 923.23 858.32 35.33 o 7 -7 0 541.86 540.20 24.32 o 0 -6 0 10137.89 10953.66 206.84 o 1 -6 0 2718.94 2776.09 38.93 o 2 -6 0 3897.14 4006.08 56.82 o 3 -6 0 1697.92 1648.35 25.77 o 4 -6 0 592.06 603.75 15.87 o 5 -6 0 1370.23 1337.42 28.55 o 6 -6 0 311.06 289.90 33.66 o 7 -6 0 62.90 64.11 12.10 o 8 -6 0 5.55 7.54 11.24 o 1 -5 0 684.79 716.75 14.18 o 2 -5 0 2224.86 2335.36 34.06 o 3 -5 0 1080.48 1098.20 18.06 o 4 -5 0 652.39 617.69 15.45 o 5 -5 0 921.93 909.45 26.71 o 6 -5 0 623.25 572.58 21.75 o 7 -5 0 948.46 916.91 24.82 o 8 -5 0 738.17 725.75 29.69 o 0 -4 0 2333.16 2485.32 48.57 o 1 -4 0 1359.17 1374.96 17.96 o 2 -4 0 1295.76 1330.00 20.26 o 3 -4 0 2591.97 2575.69 37.61 o 4 -4 0 670.24 651.19 12.59 o 5 -4 0 1088.05 1061.93 42.85 o 6 -4 0 404.90 422.35 18.61 o 7 -4 0 147.76 141.35 13.42 o 8 -4 0 53.62 59.54 13.23 o 1 -3 0 356.55 335.81 5.38 o 2 -3 0 422.67 406.12 9.96 o 3 -3 0 134.97 144.97 4.65 o 4 -3 0 266.99 234.10 16.55 o 5 -3 0 1370.04 1320.17 36.91 o 6 -3 0 296.64 284.64 14.98 o 7 -3 0 912.68 880.49 29.64 o 8 -3 0 369.28 396.96 22.10 o 0 -2 0 195.98 187.90 4.75 o 1 -2 0 6003.74 6452.44 87.75 o 2 -2 0 224.49 197.57 5.89 o 3 -2 0 3740.51 3821.98 62.91 o 4 -2 0 1704.38 1695.80 38.89 o 5 -2 0 1008.02 956.60 26.51 o 6 -2 0 1259.54 1232.27 31.94 o 7 -2 0 484.54 464.42 31.72 o 8 -2 0 91.82 92.79 14.13 o 1 -1 0 240.18 227.98 4.17 o 2 -1 0 2942.19 3102.35 50.41 o 3 -1 0 2290.72 2342.31 49.19 o 4 -1 0 547.81 535.39 16.31 o 5 -1 0 392.91 374.78 12.21 o 6 -1 0 696.67 660.01 18.14 o 7 -1 0 135.95 132.16 13.28 o 8 -1 0 620.94 604.21 26.64 o 1 0 0 2728.53 2782.60 37.77 o 2 0 0 11533.24 11905.84 182.34 o 3 0 0 36.55 30.25 6.05 o 4 0 0 25.16 25.35 4.07 o 5 0 0 537.19 516.51 14.38 o 6 0 0 52.98 27.41 8.29 o 7 0 0 273.87 253.11 16.26 o 8 0 0 48.10 39.60 25.06 o 1 1 0 217.16 206.02 4.18 o 2 1 0 2863.82 2965.54 40.55 o 3 1 0 2362.23 2414.36 40.58 o 4 1 0 401.31 391.47 10.69 o 5 1 0 406.58 381.33 11.93 o 6 1 0 643.63 631.78 23.77 o 7 1 0 104.13 106.84 23.61 o 8 1 0 500.35 532.44 25.09 o 0 2 0 97.80 84.27 2.88 o 1 2 0 5731.74 6209.41 120.76 o 2 2 0 141.50 126.17 3.28 o 3 2 0 3984.30 4075.37 66.01 o 4 2 0 2048.03 2026.51 35.77 o 5 2 0 781.29 731.85 20.11 o 6 2 0 1299.93 1241.58 34.30 o 7 2 0 415.80 427.62 20.76 o 8 2 0 136.64 143.76 17.24 o 1 3 0 329.94 314.78 6.37 o 2 3 0 536.45 505.65 8.04 o 3 3 0 239.32 250.84 6.96 o 4 3 0 295.26 287.19 10.28 o 5 3 0 1058.53 976.33 27.25 o 6 3 0 278.93 281.27 16.96 o 7 3 0 739.80 752.71 27.17 o 8 3 0 406.20 461.03 23.62 o 0 4 0 3069.19 3369.28 66.83 o 1 4 0 1504.75 1563.27 26.39 o 2 4 0 1435.53 1509.14 32.66 o 3 4 0 2638.06 2663.14 44.13 o 4 4 0 704.16 675.42 14.68 o 5 4 0 1007.58 968.83 27.21 o 6 4 0 308.77 318.70 28.19 o 7 4 0 177.55 173.84 19.46 o 8 4 0 50.66 67.24 21.32 o 1 5 0 624.75 635.45 10.96 o 2 5 0 2406.15 2553.00 52.95 o 3 5 0 829.88 842.75 21.54 o 4 5 0 747.53 704.65 64.47 o 5 5 0 940.86 943.04 26.95 o 6 5 0 742.48 723.23 24.62 o 7 5 0 1179.97 1206.18 43.21 o 8 5 0 617.28 651.65 74.73 o 0 6 0 9099.78 9671.61 188.35 o 1 6 0 3586.40 3776.92 53.74 o 2 6 0 3636.36 3693.24 75.13 o 3 6 0 1579.28 1490.00 43.70 o 4 6 0 588.94 535.74 22.93 o 5 6 0 1148.83 1134.89 30.83 o 6 6 0 404.91 381.32 17.76 o 7 6 0 126.36 102.72 13.03 o 8 6 0 6.47 19.30 11.72 o 1 7 0 549.96 560.11 10.69 o 2 7 0 206.79 191.71 8.45 o 3 7 0 628.15 625.68 18.07 o 4 7 0 462.74 489.29 20.93 o 5 7 0 582.47 561.09 28.39 o 6 7 0 801.22 765.10 25.96 o 7 7 0 454.10 462.24 21.80 o 8 7 0 917.36 886.94 47.87 o 0 8 0 1977.56 2131.90 45.41 o 1 8 0 3063.58 3172.79 46.31 o 2 8 0 963.00 884.25 18.51 o 3 8 0 1869.94 1820.77 43.67 o 4 8 0 1332.50 1266.65 32.20 o 5 8 0 1501.86 1465.65 39.93 o 6 8 0 979.69 954.07 29.74 o 7 8 0 87.48 71.39 16.98 o 8 8 0 90.67 113.31 25.19 o 1 9 0 314.24 332.39 11.20 o 2 9 0 124.90 125.20 6.32 o 3 9 0 36.70 34.08 4.87 o 4 9 0 973.08 867.54 80.40 o 5 9 0 861.19 860.03 26.43 o 6 9 0 314.59 295.91 16.45 o 7 9 0 384.55 400.48 30.64 o 8 9 0 94.18 110.92 24.61 o 0 10 0 2984.91 3117.22 65.40 o 1 10 0 1673.05 1717.29 27.53 o 2 10 0 2127.49 2022.20 68.30 o 3 10 0 707.49 688.65 17.10 o 4 10 0 1501.33 1542.03 38.26 o 5 10 0 222.31 210.17 13.15 o 6 10 0 811.21 770.83 26.71 o 7 10 0 161.57 181.46 24.27 o 1 11 0 71.57 68.58 4.82 o 2 11 0 549.37 518.68 24.85 o 3 11 0 82.16 82.04 6.63 o 4 11 0 11.10 11.19 5.57 o 5 11 0 134.15 148.36 10.08 o 6 11 0 655.57 675.60 37.27 o 7 11 0 535.18 575.69 37.99 o 0 12 0 2701.41 2321.69 207.10 o 1 12 0 1621.56 1583.29 30.97 o 2 12 0 970.54 943.23 18.30 o 3 12 0 1355.26 1368.16 28.80 o 4 12 0 1473.42 1431.01 30.87 o 5 12 0 417.23 422.42 20.64 o 6 12 0 473.52 465.68 23.24 o 7 12 0 309.78 332.69 42.45 o 1 13 0 92.86 95.57 9.62 o 2 13 0 1224.07 1272.74 26.98 o 3 13 0 691.48 647.08 17.75 o 4 13 0 650.20 611.30 23.46 o 5 13 0 145.59 163.18 22.66 o 6 13 0 353.61 364.40 21.08 o 7 13 0 352.53 390.41 32.93 o 0 14 0 2952.12 2955.01 65.03 o 1 14 0 2855.01 2842.20 44.59 o 2 14 0 597.15 602.42 14.58 o 3 14 0 1004.00 1035.06 30.59 o 4 14 0 402.05 424.23 20.48 o 5 14 0 145.13 190.53 15.97 o 6 14 0 153.97 137.01 16.45 o 1 15 0 176.98 176.43 14.98 o 2 15 0 1274.64 1233.36 27.29 o 3 15 0 749.44 707.03 24.78 o 4 15 0 196.89 207.11 15.33 o 5 15 0 581.34 581.90 25.55 o 6 15 0 219.06 280.33 22.27 o 0 16 0 234.98 257.68 40.22 o 1 16 0 483.52 535.20 16.61 o 2 16 0 693.52 694.46 21.68 o 3 16 0 1047.11 998.74 31.17 o 4 16 0 479.50 473.06 49.65 o 5 16 0 602.17 575.57 64.60 o 1 17 0 31.82 34.37 11.11 o 2 17 0 5.52 -5.99 6.84 o 3 17 0 67.77 79.01 11.95 o 4 17 0 130.04 121.33 14.41 o 5 17 0 99.10 106.59 22.82 o 0 18 0 1425.44 1364.26 52.21 o 1 18 0 1422.79 1381.74 37.33 o 2 18 0 953.49 958.94 57.71 o 3 18 0 100.31 108.18 13.65 o 4 18 0 433.78 443.61 58.41 o 5 18 0 113.81 175.10 26.70 o 1 19 0 130.95 157.00 13.92 o 2 19 0 241.05 258.80 22.96 o 3 19 0 150.85 155.23 15.40 o 4 19 0 540.07 599.04 38.69 o 0 20 0 1319.59 1403.14 54.91 o 1 20 0 649.89 706.67 26.42 o 2 20 0 1209.14 1217.31 51.13 o 1 21 0 97.61 105.98 13.94 o 0 22 0 257.84 260.79 25.97 o 1 22 0 461.70 543.64 35.32 o 1 23 0 10.67 -2.14 17.67 o -2 -22 1 10.52 12.35 15.39 o -1 -22 1 6.52 8.60 14.19 o 0 -22 1 32.89 43.65 16.78 o 1 -22 1 83.38 106.56 20.87 o 2 -22 1 132.06 154.36 27.03 o -3 -21 1 309.16 303.29 43.52 o -2 -21 1 741.90 780.56 33.55 o -1 -21 1 413.38 461.57 32.21 o 0 -21 1 691.26 734.58 39.51 o 1 -21 1 519.74 536.50 24.80 o 2 -21 1 468.00 485.33 39.30 o -4 -20 1 179.57 183.19 29.20 o -3 -20 1 182.49 209.62 36.49 o -2 -20 1 7.50 7.27 10.63 o -1 -20 1 77.48 97.37 12.53 o 0 -20 1 51.06 72.77 17.32 o 1 -20 1 172.31 200.62 24.90 o 2 -20 1 143.61 171.75 26.76 o 3 -20 1 469.90 480.09 34.67 o -4 -19 1 634.21 672.16 32.83 o -3 -19 1 683.78 746.50 59.45 o -2 -19 1 564.35 539.86 49.92 o -1 -19 1 1369.03 1387.91 31.69 o 0 -19 1 880.80 921.56 29.67 o 1 -19 1 1176.04 1255.30 48.26 o 2 -19 1 687.50 708.94 27.95 o 3 -19 1 144.16 137.58 16.40 o 4 -19 1 53.67 38.61 22.77 o -5 -18 1 419.23 450.93 25.75 o -4 -18 1 387.62 400.88 22.56 o -3 -18 1 48.73 67.54 12.52 o -2 -18 1 11.80 2.79 9.33 o -1 -18 1 177.10 182.88 11.22 o 0 -18 1 171.43 174.24 11.50 o 1 -18 1 520.61 515.49 22.62 o 2 -18 1 335.21 333.78 19.43 o 3 -18 1 59.00 52.68 13.28 o 4 -18 1 334.01 353.93 22.49 o -5 -17 1 722.36 741.03 30.55 o -4 -17 1 364.27 382.44 21.47 o -3 -17 1 764.90 732.43 27.33 o -2 -17 1 271.96 271.44 21.73 o -1 -17 1 1061.55 1100.86 26.12 o 0 -17 1 339.42 332.46 13.56 o 1 -17 1 508.46 498.97 43.33 o 2 -17 1 723.02 702.04 26.32 o 3 -17 1 631.52 582.73 25.28 o 4 -17 1 429.71 421.02 23.02 o 5 -17 1 376.98 396.33 35.57 o -5 -16 1 157.63 163.21 24.46 o -4 -16 1 42.69 67.11 12.30 o -3 -16 1 59.44 68.39 11.59 o -2 -16 1 180.90 185.04 15.97 o -1 -16 1 96.40 111.31 7.51 o 0 -16 1 154.27 153.46 8.17 o 1 -16 1 36.35 37.12 11.42 o 2 -16 1 250.94 225.81 25.99 o 3 -16 1 197.90 199.48 16.03 o 4 -16 1 160.82 128.59 14.97 o 5 -16 1 280.79 279.32 20.65 o -6 -15 1 285.12 349.52 34.31 o -5 -15 1 209.71 220.77 30.90 o -4 -15 1 2029.49 1959.25 88.74 o -3 -15 1 1208.69 1226.63 49.13 o -2 -15 1 3214.54 3311.41 89.09 o -1 -15 1 1435.47 1423.84 25.45 o 0 -15 1 1970.08 1957.57 32.48 o 1 -15 1 533.26 557.26 16.48 o 2 -15 1 299.75 300.13 19.72 o 3 -15 1 774.49 731.63 26.59 o 4 -15 1 298.80 272.03 18.12 o 5 -15 1 565.64 626.38 27.50 o 6 -15 1 315.81 308.61 30.03 o -6 -14 1 743.62 781.43 44.11 o -5 -14 1 281.87 300.91 19.06 o -4 -14 1 229.36 236.15 15.88 o -3 -14 1 195.47 200.54 22.61 o -2 -14 1 435.82 443.30 21.55 o -1 -14 1 73.31 72.50 6.13 o 0 -14 1 385.23 376.96 11.10 o 1 -14 1 193.13 188.00 14.53 o 2 -14 1 439.73 400.54 18.42 o 3 -14 1 240.88 231.30 15.47 o 4 -14 1 735.19 724.01 26.91 o 5 -14 1 252.64 273.91 27.57 o 6 -14 1 328.97 347.01 22.44 o -7 -13 1 158.60 163.62 28.76 o -6 -13 1 358.20 394.05 33.17 o -5 -13 1 368.04 365.12 35.09 o -4 -13 1 1379.00 1363.12 43.91 o -3 -13 1 1650.86 1592.38 40.69 o -2 -13 1 1046.29 1049.25 23.40 o -1 -13 1 1027.49 1007.68 19.11 o 0 -13 1 2947.83 2874.58 43.47 o 1 -13 1 2477.54 2454.06 37.84 o 2 -13 1 2417.28 2371.21 54.83 o 3 -13 1 685.33 613.65 22.80 o 4 -13 1 608.10 571.57 23.31 o 5 -13 1 59.75 59.87 12.44 o 6 -13 1 179.79 194.26 18.05 o -7 -12 1 462.82 492.63 37.73 o -6 -12 1 152.58 200.14 25.72 o -5 -12 1 573.66 591.03 33.40 o -4 -12 1 140.55 142.22 12.60 o -3 -12 1 540.81 533.18 15.38 o -2 -12 1 291.32 305.05 9.34 o -1 -12 1 156.50 179.75 7.19 o 0 -12 1 717.20 764.72 15.49 o 1 -12 1 63.46 66.93 5.08 o 2 -12 1 235.95 224.87 13.00 o 3 -12 1 1032.44 985.16 29.49 o 4 -12 1 916.32 827.13 29.05 o 5 -12 1 181.62 214.87 20.76 o 6 -12 1 639.04 661.74 27.63 o -7 -11 1 582.64 562.77 38.66 o -6 -11 1 822.85 820.14 41.64 o -5 -11 1 903.59 870.52 54.06 o -4 -11 1 1472.94 1537.68 72.12 o -3 -11 1 960.52 933.42 20.93 o -2 -11 1 660.83 674.58 13.83 o -1 -11 1 1037.94 1035.75 18.52 o 0 -11 1 1269.19 1280.98 21.74 o 1 -11 1 1888.90 1848.48 49.28 o 2 -11 1 819.56 781.31 17.75 o 3 -11 1 2022.52 2079.73 49.27 o 4 -11 1 578.40 600.78 18.35 o 5 -11 1 450.48 472.09 17.46 o 6 -11 1 263.86 275.68 15.18 o 7 -11 1 32.93 24.95 13.55 o -8 -10 1 220.95 274.40 31.58 o -7 -10 1 342.01 349.22 30.45 o -6 -10 1 743.54 721.40 38.80 o -5 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