#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204930.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_2204930_Fobs loop_ _publ_author_name 'Stein, Irena' 'Ruschewitz, Uwe' _publ_section_title ; Polymeric diaquatetrakis(\m-1,2-benzenedicarboxylato)di-\m-nitrato-pentastrontium(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m141 _journal_page_last m143 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.557 _cell_angle_beta 91.519 _cell_angle_gamma 104.011 _cell_length_a 7.0624 _cell_length_b 10.3895 _cell_length_c 12.7945 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.7177 _[local]_cod_data_source_file nc6011Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pi36 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.66 _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 0 417.02 397.64 53.10 o 2 0 0 60.74 70.90 53.54 o 3 0 0 704.65 667.15 36.22 o 4 0 0 783.82 702.89 38.72 o 5 0 0 16.64 47.89 29.47 o 6 0 0 38.71 36.47 28.81 o 7 0 0 2040.14 2163.16 78.55 o 8 0 0 49.69 28.60 35.87 o 9 0 0 970.55 1010.03 155.45 o -9 1 0 758.48 756.39 45.72 o -8 1 0 16.48 38.18 34.18 o -7 1 0 338.10 356.36 29.41 o -6 1 0 84.96 78.37 28.83 o -5 1 0 25.21 37.21 37.36 o -4 1 0 6142.55 5498.80 48.16 o -3 1 0 1539.04 1537.79 38.33 o -2 1 0 34827.16 35151.91 198.36 o -1 1 0 1154.00 1121.37 49.57 o 0 1 0 18.40 14.09 48.80 o 1 1 0 1749.29 1695.27 49.87 o 2 1 0 6179.11 5690.42 71.64 o 3 1 0 2676.73 2466.51 73.14 o 4 1 0 589.90 562.24 51.54 o 5 1 0 11419.27 11537.08 205.94 o 6 1 0 43.25 64.47 40.16 o 7 1 0 502.80 573.96 35.23 o 8 1 0 49.97 54.79 69.80 o 9 1 0 58.11 46.63 43.66 o -9 2 0 388.73 361.53 40.64 o -8 2 0 652.16 663.08 34.40 o -7 2 0 660.25 663.52 27.20 o -6 2 0 6878.66 6987.92 62.94 o -5 2 0 7.23 22.28 27.24 o -4 2 0 3925.13 3651.33 48.74 o -3 2 0 243.37 266.35 33.59 o -2 2 0 22687.31 23381.56 110.51 o -1 2 0 132.50 158.12 42.83 o 0 2 0 720.69 701.00 50.53 o 1 2 0 8904.11 8551.20 79.94 o 2 2 0 2131.31 1975.74 46.73 o 3 2 0 16146.30 15955.44 83.78 o 4 2 0 24.12 47.09 41.92 o 5 2 0 55.10 64.58 34.82 o 6 2 0 1.27 69.55 54.16 o 7 2 0 361.41 410.62 69.13 o 8 2 0 1439.21 1462.32 94.57 o -9 3 0 48.95 28.00 31.41 o -8 3 0 4020.81 4278.04 96.96 o -7 3 0 32.21 26.64 24.87 o -6 3 0 4.80 54.47 31.96 o -5 3 0 148.08 142.84 25.34 o -4 3 0 3137.96 3086.26 95.61 o -3 3 0 8961.82 8736.10 62.44 o -2 3 0 550.23 536.35 45.40 o -1 3 0 20119.02 22326.91 551.19 o 0 3 0 247.86 309.04 42.75 o 1 3 0 8413.40 7929.82 81.76 o 2 3 0 17.43 32.88 31.63 o 3 3 0 2356.30 2277.88 84.01 o 4 3 0 749.49 738.86 40.72 o 5 3 0 257.51 227.49 41.61 o 6 3 0 3429.22 3571.88 49.50 o 7 3 0 175.72 167.54 36.30 o 8 3 0 1316.63 1330.05 151.45 o -9 4 0 37.10 76.35 35.74 o -8 4 0 583.71 628.30 33.71 o -7 4 0 176.59 149.32 27.60 o -6 4 0 1020.40 993.68 30.38 o -5 4 0 6776.80 6696.38 64.51 o -4 4 0 535.00 490.70 32.92 o -3 4 0 10954.98 10876.46 63.33 o -2 4 0 272.05 243.03 31.92 o -1 4 0 4010.42 4551.95 57.46 o 0 4 0 2910.90 2880.06 51.94 o 1 4 0 3836.56 3727.63 114.89 o 2 4 0 2732.45 2396.57 43.88 o 3 4 0 16.05 44.63 33.44 o 4 4 0 8434.57 8588.92 241.36 o 5 4 0 528.52 521.50 38.12 o 6 4 0 10.36 30.67 61.25 o 7 4 0 112.88 20.55 39.91 o 8 4 0 63.71 9.27 46.21 o -9 5 0 372.90 365.97 43.34 o -8 5 0 57.73 111.07 31.94 o -7 5 0 1707.89 1839.80 31.87 o -6 5 0 492.70 452.82 35.97 o -5 5 0 2024.20 2060.09 31.42 o -4 5 0 823.21 876.51 38.35 o -3 5 0 4953.19 4971.77 45.50 o -2 5 0 822.56 816.55 34.93 o -1 5 0 69.05 50.83 27.78 o 0 5 0 12593.13 12399.11 431.13 o 1 5 0 193.59 220.99 28.44 o 2 5 0 11594.34 11236.62 272.05 o 3 5 0 19.14 21.70 36.98 o 4 5 0 293.99 314.38 43.57 o 5 5 0 154.36 166.70 47.94 o 6 5 0 538.51 633.33 69.34 o 7 5 0 1699.79 1677.70 216.40 o 8 5 0 30.64 26.62 56.62 o -9 6 0 1475.60 1273.62 58.02 o -8 6 0 135.67 197.14 48.69 o -7 6 0 61.20 105.54 25.48 o -6 6 0 656.10 650.78 46.42 o -5 6 0 1674.08 1664.43 56.61 o -4 6 0 2055.37 2140.38 30.00 o -3 6 0 111.57 125.35 33.95 o -2 6 0 9018.93 8745.25 43.52 o -1 6 0 663.85 635.32 30.75 o 0 6 0 1871.36 1849.58 75.38 o 1 6 0 20.73 12.08 31.66 o 2 6 0 1430.21 1396.56 33.04 o 3 6 0 346.34 375.39 36.29 o 4 6 0 304.20 321.70 39.51 o 5 6 0 5129.33 5307.51 60.43 o 6 6 0 85.40 32.24 39.09 o 7 6 0 1006.39 1026.25 68.52 o -9 7 0 14.19 45.78 28.63 o -8 7 0 524.33 469.82 33.61 o -7 7 0 1072.57 1045.93 30.58 o -6 7 0 2222.34 2255.28 31.69 o -5 7 0 953.01 965.47 25.99 o -4 7 0 4506.24 4456.41 33.74 o -3 7 0 26.20 45.80 28.02 o -2 7 0 1942.06 1859.23 43.13 o -1 7 0 66.66 115.82 26.58 o 0 7 0 1889.31 1856.54 101.23 o 1 7 0 3301.05 3289.50 167.33 o 2 7 0 284.93 273.80 32.22 o 3 7 0 6347.71 6622.33 329.65 o 4 7 0 194.35 237.83 38.42 o 5 7 0 102.85 105.63 67.77 o 6 7 0 67.34 58.75 40.87 o 7 7 0 128.13 119.84 58.85 o -9 8 0 14.94 40.02 29.29 o -8 8 0 1212.13 1299.18 34.11 o -7 8 0 169.25 152.52 31.27 o -6 8 0 1056.01 1067.27 33.29 o -5 8 0 1.30 -30.42 30.96 o -4 8 0 1285.14 1268.80 28.50 o -3 8 0 887.53 938.39 27.03 o -2 8 0 368.44 372.77 29.28 o -1 8 0 7836.31 8110.50 45.35 o 0 8 0 1462.94 1504.68 51.81 o 1 8 0 1200.50 1176.94 35.16 o 2 8 0 171.72 187.86 30.55 o 3 8 0 460.92 512.34 30.67 o 4 8 0 176.09 179.34 37.77 o 5 8 0 835.78 893.14 47.96 o 6 8 0 482.64 375.01 49.76 o -8 9 0 49.13 22.08 30.79 o -7 9 0 41.06 47.17 29.42 o -6 9 0 584.99 610.31 26.49 o -5 9 0 2468.95 2592.87 45.82 o -4 9 0 11.79 -5.14 27.94 o -3 9 0 5043.34 5209.61 34.73 o -2 9 0 925.91 962.10 28.44 o -1 9 0 1047.79 1014.68 34.93 o 0 9 0 3.17 21.92 30.77 o 1 9 0 3270.79 3406.75 120.81 o 2 9 0 82.33 86.60 35.49 o 3 9 0 74.03 80.39 32.77 o 4 9 0 2017.51 2152.37 173.70 o 5 9 0 97.24 152.33 42.38 o -8 10 0 111.31 25.09 35.92 o -7 10 0 1993.04 1960.27 33.76 o -6 10 0 123.69 122.41 28.73 o -5 10 0 646.23 724.21 29.43 o -4 10 0 272.58 285.13 26.23 o -3 10 0 294.56 319.47 29.07 o -2 10 0 186.87 204.90 29.36 o -1 10 0 1051.66 1028.96 55.44 o 0 10 0 1155.88 1139.27 37.92 o 1 10 0 4.53 28.73 34.66 o 2 10 0 3147.78 3372.59 141.79 o 3 10 0 733.79 762.47 32.99 o 4 10 0 172.12 176.55 33.82 o 5 10 0 4.79 -13.97 48.86 o -7 11 0 10.10 45.01 34.33 o -6 11 0 12.72 4.33 26.57 o -5 11 0 805.43 835.04 34.45 o -4 11 0 714.85 699.61 30.72 o -3 11 0 501.98 510.91 28.10 o -2 11 0 1650.90 1718.96 33.19 o -1 11 0 620.97 652.84 34.54 o 0 11 0 1875.68 1950.84 83.62 o 1 11 0 822.74 821.95 53.45 o 2 11 0 387.95 407.50 38.80 o 3 11 0 91.13 103.86 35.64 o 4 11 0 327.81 301.41 44.36 o -7 12 0 344.13 180.41 75.46 o -6 12 0 407.55 352.89 49.42 o -5 12 0 94.58 32.19 54.16 o -4 12 0 1863.18 1995.18 59.01 o -3 12 0 418.49 454.31 43.84 o -2 12 0 15.43 33.76 30.17 o -1 12 0 300.13 300.05 33.23 o 0 12 0 1765.73 1874.38 53.66 o 1 12 0 372.17 400.87 31.97 o 2 12 0 41.57 26.56 40.27 o 3 12 0 890.22 707.08 48.55 o -6 13 0 584.11 409.73 31.66 o -5 13 0 268.93 270.37 36.36 o -4 13 0 109.93 98.12 31.43 o -3 13 0 46.59 6.84 33.23 o -2 13 0 564.00 563.38 51.48 o -1 13 0 468.15 407.47 61.04 o 0 13 0 58.63 36.19 41.59 o 1 13 0 717.54 588.49 80.57 o -4 14 0 61.56 82.03 37.14 o -3 14 0 577.77 461.55 118.09 o -2 14 0 693.76 545.90 143.94 o -1 14 0 286.18 249.11 45.80 o 1 -14 1 208.22 125.55 36.63 o 2 -14 1 560.07 498.43 43.97 o 3 -14 1 232.38 156.04 32.47 o 4 -14 1 136.71 98.15 31.89 o -1 -13 1 481.90 439.69 54.32 o 0 -13 1 9.30 35.64 36.34 o 1 -13 1 30.22 36.95 44.12 o 2 -13 1 933.65 1021.26 82.38 o 3 -13 1 136.16 196.08 30.49 o 4 -13 1 3.20 7.82 35.58 o 5 -13 1 1222.21 1213.72 85.84 o 6 -13 1 359.98 236.83 64.86 o -3 -12 1 499.50 359.82 50.78 o -2 -12 1 502.21 468.70 36.37 o -1 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408.70 406.59 58.55 o 8 -10 1 367.55 327.87 36.53 o -5 -9 1 329.11 387.39 48.06 o -4 -9 1 245.40 296.83 45.51 o -3 -9 1 167.60 182.16 31.90 o -2 -9 1 457.09 482.82 35.69 o -1 -9 1 2890.04 2947.67 168.02 o 0 -9 1 1098.22 1179.51 48.88 o 1 -9 1 1651.78 1685.16 47.83 o 2 -9 1 4003.15 4112.80 43.71 o 3 -9 1 2094.21 2084.73 46.64 o 4 -9 1 183.56 223.77 31.73 o 5 -9 1 178.71 171.96 31.15 o 6 -9 1 511.79 533.59 32.56 o 7 -9 1 73.12 43.77 26.61 o 8 -9 1 19.19 24.64 30.98 o -6 -8 1 247.22 194.51 46.92 o -5 -8 1 717.19 799.54 53.20 o -4 -8 1 286.73 314.31 35.82 o -3 -8 1 572.08 632.16 32.67 o -2 -8 1 2659.42 2752.27 153.35 o -1 -8 1 1514.27 1612.58 82.59 o 0 -8 1 312.54 320.65 32.85 o 1 -8 1 2856.76 2991.14 33.75 o 2 -8 1 414.99 437.73 32.78 o 3 -8 1 47.40 72.87 28.14 o 4 -8 1 1197.76 1205.27 27.41 o 5 -8 1 1419.01 1434.84 28.08 o 6 -8 1 1540.94 1551.38 39.45 o 7 -8 1 621.64 670.97 29.92 o 8 -8 1 1075.01 1016.18 37.22 o 9 -8 1 156.08 78.01 29.52 o -7 -7 1 147.67 156.22 53.14 o -6 -7 1 495.31 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56.11 o -7 -5 1 395.04 430.43 51.27 o -6 -5 1 991.98 1078.37 78.53 o -5 -5 1 104.35 71.80 37.74 o -4 -5 1 14.66 34.48 35.05 o -3 -5 1 2026.03 1944.04 40.57 o -2 -5 1 5920.20 5827.03 114.31 o -1 -5 1 1893.75 1945.68 88.90 o 0 -5 1 4472.65 4350.78 68.63 o 1 -5 1 7802.10 7688.54 140.97 o 2 -5 1 265.10 277.88 31.70 o 3 -5 1 744.03 684.20 26.43 o 4 -5 1 55.17 92.15 34.03 o 5 -5 1 1844.22 1889.85 34.21 o 6 -5 1 3092.26 3204.94 35.64 o 7 -5 1 1937.79 1971.91 75.89 o 8 -5 1 220.92 224.74 30.04 o 9 -5 1 325.00 295.07 40.84 o -8 -4 1 76.81 102.39 43.11 o -7 -4 1 68.96 30.30 91.50 o -6 -4 1 73.97 78.94 36.41 o -5 -4 1 800.47 807.68 44.78 o -4 -4 1 4080.06 4251.91 69.89 o -3 -4 1 32.19 50.19 38.85 o -2 -4 1 1774.60 1761.14 41.77 o -1 -4 1 20663.01 20956.53 1142.43 o 0 -4 1 1915.40 2024.08 39.82 o 1 -4 1 5918.35 6060.42 142.56 o 2 -4 1 2275.88 2112.42 33.52 o 3 -4 1 12383.61 12127.69 126.64 o 4 -4 1 1481.18 1372.45 33.98 o 5 -4 1 2818.52 2752.39 31.15 o 6 -4 1 2813.50 2745.10 33.37 o 7 -4 1 426.25 444.33 26.09 o 8 -4 1 530.82 573.72 30.02 o 9 -4 1 71.32 103.33 31.22 o -8 -3 1 1637.25 1647.45 267.25 o -7 -3 1 54.88 76.04 40.13 o -6 -3 1 2318.28 2350.92 167.46 o -5 -3 1 1526.98 1562.47 62.67 o -4 -3 1 705.74 739.63 40.60 o -3 -3 1 2771.02 2800.93 51.55 o -2 -3 1 1681.89 1593.34 38.38 o -1 -3 1 1609.39 1290.95 36.23 o 0 -3 1 18332.54 18756.68 678.77 o 1 -3 1 2587.06 2406.65 67.70 o 2 -3 1 1026.08 1085.88 32.09 o 3 -3 1 6176.45 6156.56 66.35 o 4 -3 1 6101.62 5980.31 38.81 o 5 -3 1 97.29 77.31 25.90 o 6 -3 1 3.68 59.60 28.56 o 7 -3 1 151.53 189.31 28.57 o 8 -3 1 3508.83 3528.47 72.42 o 9 -3 1 85.99 84.77 32.42 o -9 -2 1 71.45 76.33 42.03 o -8 -2 1 464.24 470.18 44.60 o -7 -2 1 681.14 701.90 44.71 o -6 -2 1 626.72 615.80 60.73 o -5 -2 1 97.73 90.19 50.62 o -4 -2 1 199.26 157.35 31.07 o -3 -2 1 16892.95 16449.60 311.95 o -2 -2 1 7.58 13.84 35.35 o -1 -2 1 107.58 98.33 34.52 o 0 -2 1 887.76 909.91 32.98 o 1 -2 1 361.50 422.03 34.23 o 2 -2 1 18094.69 17797.75 157.90 o 3 -2 1 1763.95 1573.90 31.65 o 4 -2 1 3311.33 3092.55 51.49 o 5 -2 1 1221.10 1198.64 30.85 o 6 -2 1 5744.42 5789.99 49.65 o 7 -2 1 19.47 -12.23 25.70 o 8 -2 1 530.95 544.59 35.31 o 9 -2 1 407.22 412.37 36.49 o -9 -1 1 359.33 318.21 63.84 o -8 -1 1 73.82 41.80 36.51 o -7 -1 1 1559.42 1585.71 122.41 o -6 -1 1 268.99 293.03 38.92 o -5 -1 1 7355.48 7468.36 327.74 o -4 -1 1 663.74 653.38 38.14 o -3 -1 1 7153.19 7211.24 226.68 o -2 -1 1 6357.21 5583.35 108.22 o -1 -1 1 46.86 45.35 33.16 o 0 -1 1 749.87 775.78 40.95 o 1 -1 1 2541.21 2339.24 42.15 o 2 -1 1 9707.68 8878.62 67.59 o 3 -1 1 132.81 133.19 29.10 o 4 -1 1 6948.73 6642.19 85.73 o 5 -1 1 531.33 508.81 29.86 o 6 -1 1 157.99 200.04 31.57 o 7 -1 1 540.36 556.98 30.41 o 8 -1 1 298.10 291.92 35.15 o 9 -1 1 815.85 827.94 40.11 o -9 0 1 928.03 886.96 118.18 o -8 0 1 13.91 21.94 35.26 o -7 0 1 2225.97 2327.01 102.32 o -6 0 1 715.70 723.00 35.59 o -5 0 1 204.25 204.17 48.51 o -4 0 1 414.27 417.82 40.65 o -3 0 1 1079.09 1072.59 63.80 o -2 0 1 1127.82 996.12 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