#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/11/2231124.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_2231124_Fobs loop_ _publ_author_name 'Bouhali, Amira' 'Trifa, Chahrazed' 'Bouacida, Sofiane' 'Boudaren, Chaouki' 'Bataille, Thierry' _publ_section_title ; Poly[[\m-aqua-tetraaquabis(\m-2-hydroxy-4-oxocyclobut-1-ene-1,3-diolato)strontium] hemihydrate] ; _journal_coeditor_code HB5939 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1130 _journal_page_last m1131 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 119.609 _cell_angle_gamma 90.000 _cell_length_a 24.8850 _cell_length_b 8.8026 _cell_length_c 13.8918 _exptl_crystal_F_000 1656.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file hb5939Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 449.59 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 37406.85 39035.93 1015.90 o 6 0 0 25002.85 25609.74 641.33 o 8 0 0 1790.83 1789.38 80.90 o 10 0 0 31608.87 32950.64 1088.65 o 12 0 0 51969.93 55265.84 1701.15 o 14 0 0 509.84 394.82 50.53 o 16 0 0 14485.10 13156.96 376.81 o 18 0 0 56937.75 56387.60 1512.09 o 20 0 0 2826.04 2919.25 129.79 o 22 0 0 8125.35 8119.87 266.59 o 24 0 0 10752.02 9670.21 783.92 o 26 0 0 465.71 523.61 134.38 o 28 0 0 9967.84 10202.75 429.39 o 3 1 0 2720.49 2741.81 50.94 o 5 1 0 55510.98 55665.94 897.43 o 7 1 0 23492.53 24049.81 409.29 o 9 1 0 2323.08 2202.48 51.52 o 11 1 0 50658.20 51339.30 1051.71 o 13 1 0 8677.41 8569.52 177.07 o 15 1 0 18483.89 18350.07 361.07 o 17 1 0 16937.56 16529.21 330.54 o 19 1 0 1081.77 1082.84 57.03 o 21 1 0 1310.67 1404.60 68.86 o 23 1 0 7298.37 7654.84 227.37 o 25 1 0 1095.80 1231.66 102.82 o 27 1 0 7678.29 7174.25 266.77 o 2 2 0 3625.82 3635.30 219.39 o 4 2 0 34907.38 34118.02 640.53 o 6 2 0 18526.66 18578.05 307.85 o 8 2 0 2373.68 2175.99 44.30 o 10 2 0 17217.46 17430.49 311.32 o 12 2 0 8719.58 8596.69 177.36 o 14 2 0 329.53 344.07 34.38 o 16 2 0 25530.12 24634.37 479.02 o 18 2 0 7786.08 7607.61 169.44 o 20 2 0 562.50 599.20 57.64 o 22 2 0 12597.56 12315.08 290.42 o 24 2 0 6021.75 6246.26 234.52 o 26 2 0 1129.95 1195.86 124.96 o 1 3 0 20329.59 17437.39 1581.60 o 3 3 0 16132.41 15795.27 533.62 o 5 3 0 41818.99 42202.95 793.32 o 7 3 0 21557.70 20714.82 396.13 o 9 3 0 1079.65 995.85 37.95 o 11 3 0 17715.60 16896.38 304.49 o 13 3 0 6714.71 6221.51 136.87 o 15 3 0 13559.80 13421.53 272.75 o 17 3 0 20598.42 20702.63 409.95 o 19 3 0 682.13 671.42 51.99 o 21 3 0 9280.98 9549.18 266.36 o 23 3 0 11988.37 12145.82 327.72 o 25 3 0 665.75 722.92 109.36 o 27 3 0 12215.85 12111.96 393.39 o 0 4 0 59117.05 54876.50 2621.00 o 2 4 0 8671.28 7544.18 350.55 o 4 4 0 14647.82 14953.55 409.01 o 6 4 0 26409.30 25634.27 530.38 o 8 4 0 2904.31 2914.49 77.21 o 10 4 0 3895.76 3721.77 101.17 o 12 4 0 140160.03 144070.91 2962.30 o 14 4 0 207.78 256.61 43.50 o 16 4 0 19160.28 18550.18 370.14 o 18 4 0 9444.72 9051.67 222.16 o 20 4 0 96.79 185.78 76.30 o 22 4 0 11436.51 10894.09 342.03 o 24 4 0 6761.26 6853.07 344.36 o 26 4 0 1326.89 1499.99 136.45 o 1 5 0 48797.20 46227.73 2751.56 o 3 5 0 3964.06 4220.36 169.26 o 5 5 0 29011.90 28181.70 943.12 o 7 5 0 16969.64 16657.78 432.13 o 9 5 0 3054.95 3212.54 87.63 o 11 5 0 15263.05 15011.52 367.44 o 13 5 0 12007.73 12088.42 304.10 o 15 5 0 2671.38 2982.12 114.46 o 17 5 0 15676.80 15729.75 451.95 o 19 5 0 1993.41 2075.93 119.12 o 21 5 0 8778.15 8661.95 290.87 o 23 5 0 13100.44 13152.08 409.34 o 25 5 0 744.66 936.86 123.72 o 0 6 0 6868.34 7591.40 588.57 o 2 6 0 12229.31 12590.53 365.98 o 4 6 0 10732.43 10345.00 307.82 o 6 6 0 18834.17 18235.79 627.86 o 8 6 0 3275.44 3314.55 97.31 o 10 6 0 11675.76 11347.50 285.05 o 12 6 0 24574.80 25567.49 610.68 o 14 6 0 913.38 1060.36 202.99 o 16 6 0 15793.17 16427.56 631.51 o 18 6 0 384.71 520.08 83.61 o 20 6 0 15.00 -77.72 77.72 o 22 6 0 7800.02 8062.60 337.20 o 1 7 0 18140.18 17654.10 792.94 o 3 7 0 7714.25 8470.46 263.45 o 5 7 0 18631.08 18961.14 462.90 o 7 7 0 6647.61 6540.55 158.49 o 9 7 0 53.68 84.59 55.10 o 11 7 0 13527.46 13733.14 470.23 o 13 7 0 7210.83 7043.37 270.82 o 15 7 0 5451.18 5603.44 237.64 o 17 7 0 14597.25 14968.83 532.95 o 19 7 0 1017.92 934.20 116.13 o 21 7 0 4604.45 4296.11 229.30 o 0 8 0 55822.89 51057.39 1633.25 o 2 8 0 531.55 600.45 34.54 o 4 8 0 10693.48 10454.17 386.87 o 6 8 0 12438.11 12207.30 445.57 o 8 8 0 1666.68 1519.80 116.87 o 10 8 0 12277.61 13021.54 376.37 o 12 8 0 10579.39 11016.16 328.74 o 14 8 0 98.84 84.73 74.33 o 16 8 0 9254.53 9828.66 374.30 o 18 8 0 8550.26 8403.22 340.01 o 20 8 0 1570.50 1667.90 152.03 o 1 9 0 10775.10 10187.57 343.07 o 3 9 0 9.64 21.28 43.50 o 5 9 0 9963.00 9647.11 490.15 o 7 9 0 4164.24 4026.91 264.62 o 9 9 0 166.73 42.43 58.41 o 11 9 0 20218.30 20945.93 703.23 o 13 9 0 4854.65 5289.91 224.81 o 15 9 0 3001.38 3238.97 175.25 o 17 9 0 9245.08 9737.69 379.66 o 0 10 0 18431.90 16146.52 757.32 o 2 10 0 3105.41 3023.71 198.23 o 4 10 0 3987.49 3791.44 240.10 o 6 10 0 6759.88 6134.63 352.98 o 8 10 0 392.27 400.17 132.08 o 10 10 0 10139.03 10659.10 571.80 o 12 10 0 309.91 697.17 181.12 o 3 11 0 1218.11 1256.49 145.96 o 5 11 0 7828.35 6803.12 380.74 o 7 11 0 2814.91 2583.99 221.37 o -27 1 1 27.70 -18.82 95.09 o -25 1 1 170.32 124.85 77.08 o -23 1 1 99.81 41.20 60.01 o -21 1 1 44.98 58.23 46.89 o -19 1 1 253.75 214.24 43.50 o -17 1 1 144.84 274.17 66.47 o -15 1 1 160.43 122.01 30.76 o -13 1 1 894.64 975.31 46.62 o -11 1 1 17207.24 17496.64 369.67 o -9 1 1 1811.42 1714.46 40.05 o -7 1 1 166.24 179.85 12.29 o -3 1 1 8.03 19.81 5.04 o -1 1 1 59.90 37.41 10.24 o 1 1 1 12.85 -0.73 8.03 o 3 1 1 74.88 127.46 18.02 o 5 1 1 240.36 291.87 21.29 o 9 1 1 189.59 169.72 19.57 o 11 1 1 45.49 24.76 25.42 o 13 1 1 84.90 82.38 26.93 o 15 1 1 13.56 24.88 30.46 o 17 1 1 755.70 706.08 46.92 o 19 1 1 409.89 344.58 45.36 o 21 1 1 0.53 -28.86 53.82 o 23 1 1 243.19 273.71 76.91 o 25 1 1 1312.69 1276.61 106.58 o 27 1 1 26.73 -120.65 120.65 o -28 2 1 228.90 203.97 106.02 o -26 2 1 1226.99 1126.16 117.55 o -24 2 1 444.13 474.40 70.88 o -22 2 1 530.27 613.35 57.93 o -20 2 1 2466.35 2301.97 83.76 o -18 2 1 151.49 141.70 45.00 o -16 2 1 221.79 233.60 49.34 o -14 2 1 10095.06 10313.57 231.64 o -12 2 1 217.06 256.70 25.17 o -10 2 1 630.53 643.68 26.49 o -8 2 1 233.08 305.79 17.87 o -6 2 1 1.26 22.10 10.10 o -4 2 1 264.87 333.92 18.30 o -2 2 1 2.44 12.35 9.16 o 0 2 1 120.73 80.99 10.65 o 2 2 1 260.32 426.41 20.16 o 4 2 1 214.32 230.49 15.22 o 6 2 1 364.52 321.50 18.57 o 8 2 1 1459.23 1677.09 43.33 o 10 2 1 4900.75 4968.21 119.21 o 12 2 1 164.68 198.32 29.32 o 14 2 1 679.95 640.11 35.17 o 16 2 1 520.93 485.00 40.33 o 18 2 1 5123.66 4893.53 136.58 o 20 2 1 65.12 -58.65 58.65 o 22 2 1 172.85 134.72 69.30 o 24 2 1 53.39 30.11 86.19 o 26 2 1 33.91 20.80 195.81 o -27 3 1 12.87 88.67 100.45 o -25 3 1 1502.97 1236.04 120.22 o -23 3 1 20650.77 20860.54 522.40 o -21 3 1 1243.69 1185.81 70.53 o -19 3 1 786.76 786.18 69.53 o -17 3 1 340.70 366.06 57.79 o -15 3 1 202.95 160.08 34.62 o -13 3 1 22.52 47.01 25.44 o -11 3 1 7.07 -7.08 18.24 o -9 3 1 2.93 1.89 11.94 o -7 3 1 728.27 882.09 30.70 o -3 3 1 47.46 25.40 10.34 o -1 3 1 391.25 311.55 21.05 o 1 3 1 756.22 795.31 100.16 o 3 3 1 719.97 891.11 34.21 o 5 3 1 182.01 205.51 23.37 o 7 3 1 101.97 162.41 33.40 o 9 3 1 13.32 -6.85 20.54 o 11 3 1 0.67 42.52 30.16 o 13 3 1 68.33 90.14 31.33 o 15 3 1 961.68 971.11 55.33 o 17 3 1 2103.08 2222.24 73.31 o 19 3 1 14401.06 13890.42 352.13 o 21 3 1 839.21 850.70 97.03 o 23 3 1 0.76 15.23 85.80 o 25 3 1 62.43 58.48 96.67 o -26 4 1 2073.53 1968.89 141.86 o -24 4 1 315.45 317.12 82.02 o -22 4 1 533.07 641.41 81.85 o -20 4 1 1008.76 908.23 78.58 o -18 4 1 2.96 23.69 48.22 o -16 4 1 51.42 116.34 36.43 o -14 4 1 53.24 50.78 21.84 o -12 4 1 418.27 392.20 34.51 o -10 4 1 26.89 8.36 29.87 o -8 4 1 3393.50 3644.13 84.39 o -6 4 1 50.85 45.18 13.08 o -4 4 1 78.94 8.39 27.58 o -2 4 1 53.20 36.84 21.70 o 0 4 1 426.86 536.52 51.00 o 2 4 1 604.89 547.53 38.56 o 4 4 1 12059.06 12214.82 262.43 o 6 4 1 261.38 266.57 28.02 o 8 4 1 118.05 190.11 31.66 o 10 4 1 645.27 706.15 55.84 o 12 4 1 67.23 55.43 46.30 o 14 4 1 1056.28 1019.83 69.18 o 16 4 1 3029.01 2999.10 132.05 o 18 4 1 780.54 840.60 71.79 o 20 4 1 107.72 117.42 76.80 o 22 4 1 28.93 61.67 113.71 o 24 4 1 72.70 -54.12 93.42 o -25 5 1 0.83 33.50 96.31 o -23 5 1 93.93 120.09 87.94 o -21 5 1 57.69 170.92 79.84 o -19 5 1 0.29 -20.33 64.94 o -17 5 1 206.74 202.03 58.37 o -15 5 1 2.78 -31.43 42.55 o -13 5 1 361.91 348.38 38.02 o -11 5 1 96.49 94.51 29.14 o -9 5 1 12.18 30.93 25.65 o -7 5 1 224.94 246.25 21.74 o -5 5 1 30.20 7.60 33.26 o -3 5 1 1005.69 979.73 70.90 o -1 5 1 310.44 279.45 21.68 o 1 5 1 11.54 50.11 17.29 o 3 5 1 6.82 72.42 24.10 o 5 5 1 11.59 33.77 21.60 o 7 5 1 582.19 624.02 40.85 o 9 5 1 7.62 3.36 37.80 o 11 5 1 381.11 303.61 51.17 o 13 5 1 128.14 119.69 47.28 o 15 5 1 18.25 33.33 49.30 o 17 5 1 224.17 212.84 68.80 o 19 5 1 289.07 273.82 81.78 o 21 5 1 22.19 32.36 80.94 o 23 5 1 128.86 241.68 96.26 o -24 6 1 0.43 164.02 118.62 o -22 6 1 55.90 -26.79 112.07 o -20 6 1 171.45 217.08 80.51 o -18 6 1 302.24 362.08 74.91 o -16 6 1 18.03 8.57 60.91 o -14 6 1 1781.28 1690.38 94.55 o -12 6 1 223.84 237.38 44.28 o -10 6 1 140.90 160.41 29.86 o -8 6 1 429.82 522.38 27.85 o -6 6 1 816.31 802.58 59.95 o -4 6 1 983.46 980.98 67.17 o -2 6 1 1.37 -29.82 30.70 o 0 6 1 249.35 212.12 22.37 o 2 6 1 733.50 707.42 38.82 o 4 6 1 59.28 117.43 31.48 o 6 6 1 4542.80 4560.37 112.48 o 8 6 1 799.57 830.86 51.52 o 10 6 1 83.14 27.41 59.66 o 12 6 1 10.41 27.75 44.64 o 14 6 1 5.57 34.14 49.96 o 16 6 1 10.10 -24.98 65.23 o 18 6 1 156.96 265.62 82.20 o 20 6 1 78.92 9.55 166.31 o 22 6 1 366.61 226.58 185.28 o -23 7 1 108.18 70.78 136.94 o -21 7 1 272.15 264.98 113.43 o -19 7 1 40.22 52.62 90.58 o -17 7 1 1109.60 1244.84 112.90 o -15 7 1 869.17 934.78 93.56 o -13 7 1 3361.23 3363.61 158.22 o -11 7 1 11381.57 10933.15 367.76 o -9 7 1 142.34 108.00 29.57 o -7 7 1 1612.67 1625.78 89.04 o -5 7 1 313.79 303.25 50.16 o -3 7 1 257.65 283.58 42.66 o -1 7 1 38.86 14.32 25.73 o 1 7 1 47.58 48.75 23.45 o 3 7 1 1359.51 1298.72 80.16 o 5 7 1 4054.40 3816.16 115.20 o 7 7 1 56671.84 55698.55 1485.48 o 9 7 1 186.91 215.09 56.11 o 11 7 1 183.01 124.19 54.28 o 13 7 1 100.44 165.47 73.26 o 15 7 1 92.14 72.08 80.64 o 17 7 1 218.57 66.55 92.71 o 19 7 1 78.75 123.58 100.00 o 21 7 1 164.41 137.64 111.97 o -20 8 1 5.28 -47.73 161.34 o -18 8 1 39.50 79.04 90.96 o -16 8 1 15.90 -24.48 75.98 o -14 8 1 4404.82 4015.77 184.03 o -12 8 1 165.80 139.09 60.83 o -10 8 1 27.34 59.65 48.69 o -8 8 1 169.92 116.33 79.46 o -6 8 1 437.01 417.48 80.81 o -4 8 1 435.86 413.86 72.79 o -2 8 1 172.70 154.98 75.62 o 0 8 1 243.54 194.25 58.31 o 2 8 1 556.39 527.75 45.86 o 4 8 1 4116.43 3711.48 158.80 o 6 8 1 980.24 858.37 64.15 o 8 8 1 81.37 60.52 47.07 o 10 8 1 846.89 733.48 68.18 o 12 8 1 96.45 11.02 112.53 o 14 8 1 51.36 29.29 79.72 o 16 8 1 1331.73 1549.62 131.39 o 18 8 1 1136.04 1235.82 136.59 o -17 9 1 635.37 591.95 103.26 o -15 9 1 46.58 102.37 78.34 o -13 9 1 200.41 258.01 105.48 o -11 9 1 107.44 -6.70 52.59 o -9 9 1 10.85 -95.53 111.96 o -7 9 1 250.33 204.02 105.48 o -5 9 1 848.76 983.08 120.74 o -3 9 1 14.22 8.79 77.95 o -1 9 1 3.27 -34.93 70.32 o 1 9 1 162.09 244.96 79.80 o 3 9 1 288.99 317.05 60.19 o 5 9 1 339.96 377.27 60.14 o 7 9 1 1926.16 1878.57 101.59 o 9 9 1 373.34 422.00 109.64 o 11 9 1 38.67 144.27 70.05 o 13 9 1 133.73 209.38 82.60 o 15 9 1 19.27 -29.56 90.66 o -14 10 1 672.71 636.57 186.90 o -12 10 1 8.67 164.46 148.97 o -10 10 1 421.73 355.30 139.94 o -8 10 1 970.28 1195.42 160.76 o -6 10 1 289.15 166.08 111.49 o -4 10 1 171.47 68.93 98.54 o -2 10 1 361.84 501.02 104.32 o 0 10 1 304.64 357.34 66.41 o 2 10 1 362.18 262.31 96.23 o 4 10 1 722.76 773.28 128.61 o 6 10 1 646.29 705.27 144.34 o 8 10 1 3.83 -85.12 133.00 o 10 10 1 69.90 38.63 153.13 o 12 10 1 1263.89 1537.30 226.22 o -7 11 1 27.15 155.90 133.00 o -5 11 1 3385.22 2822.47 234.78 o 3 11 1 360.67 319.67 115.19 o 5 11 1 71.60 46.96 120.05 o -28 0 2 7465.64 7884.59 417.98 o -26 0 2 10661.12 11490.35 453.56 o -24 0 2 8305.15 8699.28 289.66 o -22 0 2 454.46 510.85 79.41 o -20 0 2 30663.46 31762.28 875.30 o -18 0 2 2455.60 2643.21 115.69 o -16 0 2 15636.74 15523.29 439.82 o -14 0 2 28429.64 27908.63 758.98 o -12 0 2 1235.69 1320.29 83.02 o -10 0 2 115599.96 111177.74 2507.16 o -8 0 2 60419.11 60927.08 1591.85 o -6 0 2 1601.83 1517.41 50.61 o -4 0 2 99279.88 94446.16 4271.87 o -2 0 2 39392.85 36261.30 1346.57 o 0 0 2 1296.19 1308.00 51.11 o 2 0 2 71392.08 75887.69 2483.37 o 4 0 2 4074.34 4400.28 165.14 o 6 0 2 28905.63 30007.62 934.64 o 8 0 2 17740.99 17320.66 809.82 o 10 0 2 5961.54 5627.81 207.23 o 12 0 2 6334.10 6413.48 194.58 o 14 0 2 145957.34 150236.91 3970.63 o 16 0 2 1305.40 1302.53 108.54 o 18 0 2 19768.84 19683.78 679.44 o 20 0 2 985.44 1056.86 118.15 o 22 0 2 24.02 -37.10 106.40 o 24 0 2 11726.52 11671.20 610.78 o 26 0 2 9275.86 9530.37 454.18 o -29 1 2 279.76 410.46 114.65 o -27 1 2 8070.46 8298.16 255.65 o -25 1 2 12916.36 12895.67 310.23 o -23 1 2 887.03 884.46 65.38 o -21 1 2 24919.28 24905.21 494.04 o -19 1 2 3094.65 2893.00 90.19 o -17 1 2 656.90 756.36 61.97 o -15 1 2 29716.87 28880.38 606.57 o -13 1 2 11984.98 11543.83 231.11 o -11 1 2 24950.79 25239.55 442.88 o -9 1 2 67454.34 67288.93 1082.82 o -7 1 2 47365.00 48560.60 736.56 o -5 1 2 14303.54 13599.89 211.09 o -3 1 2 55252.16 53797.32 1066.54 o -1 1 2 6035.86 6544.34 125.62 o 1 1 2 17118.52 17841.47 366.00 o 3 1 2 24378.62 25245.76 878.36 o 5 1 2 22416.50 22424.62 463.23 o 7 1 2 41806.29 41897.65 962.63 o 9 1 2 21020.15 21280.22 446.71 o 11 1 2 2653.09 2929.80 78.58 o 13 1 2 12563.94 12065.87 265.10 o 15 1 2 10853.26 10678.50 241.07 o 17 1 2 4411.71 4634.65 146.46 o 19 1 2 18405.08 17440.46 432.09 o 21 1 2 1656.11 1377.05 93.77 o 23 1 2 10140.39 10351.69 290.23 o 25 1 2 14645.62 15513.94 477.03 o -28 2 2 2545.93 2702.71 168.37 o -26 2 2 11484.34 11382.67 393.54 o -24 2 2 1781.13 1738.73 93.23 o -22 2 2 16042.99 16142.30 333.70 o -20 2 2 18870.16 19085.90 420.11 o -18 2 2 975.98 976.74 59.69 o -16 2 2 3566.98 3915.77 111.55 o -14 2 2 28843.14 28229.14 540.20 o -12 2 2 403.67 363.56 29.45 o -10 2 2 112595.27 113146.86 1823.80 o -8 2 2 38712.66 37790.16 614.55 o -6 2 2 1272.40 1304.36 30.05 o -4 2 2 26309.70 27259.08 471.74 o -2 2 2 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