#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:52:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181304 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/82/2238211.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_2238211_Fobs loop_ _publ_author_name 'Trifa, Chahrazed' 'Bouhali, Amira' 'Bouacida, Sofiane' 'Boudaren, Chaouki' 'Merazig, Hocine' _publ_section_title ; Poly[[pentaaquabis(\m~3~-hydrogen squarato)barium] monohydrate] ; _journal_coeditor_code LH5617 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m366 _journal_page_last m367 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.009 _cell_angle_gamma 90.000 _cell_length_a 11.1522 _cell_length_b 9.0268 _cell_length_c 14.3025 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.8383 _cod_data_source_file lh5617Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' import in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 266.47 _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+1/2' '-x, -y, -z' 'x, -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 2 0 0 15456.39 16248.72 321.10 o 3 0 0 21755.34 20889.17 386.56 o 4 0 0 3583.54 3616.49 58.72 o 5 0 0 13390.52 13215.79 265.32 o 6 0 0 23261.34 23513.72 722.69 o 7 0 0 446.20 461.16 34.74 o 8 0 0 15242.68 15187.34 361.89 o 9 0 0 30789.82 31080.10 618.86 o 10 0 0 2121.78 2213.00 52.76 o 11 0 0 7147.21 7041.57 149.38 o 12 0 0 8647.84 8886.38 186.06 o 13 0 0 5.46 38.21 9.52 o 1 1 0 11263.82 11022.68 224.00 o 2 1 0 23572.98 23775.60 562.49 o 3 1 0 3841.37 3758.38 50.31 o 4 1 0 32106.16 31257.09 460.30 o 5 1 0 13089.07 13555.33 179.29 o 6 1 0 4702.64 4418.49 56.81 o 7 1 0 21156.34 20909.26 259.58 o 8 1 0 1358.89 1284.97 23.33 o 9 1 0 1226.58 1216.73 30.65 o 10 1 0 5769.24 5631.37 85.55 o 11 1 0 2649.52 2800.36 46.72 o 12 1 0 5872.86 5831.87 88.99 o 13 1 0 9575.20 9485.75 141.40 o 0 2 0 46713.05 45189.57 752.75 o 1 2 0 4554.87 4672.28 54.41 o 2 2 0 13199.91 13377.92 135.12 o 3 2 0 18550.49 18394.99 198.58 o 4 2 0 4486.17 4373.80 62.68 o 5 2 0 7784.25 7543.28 88.37 o 6 2 0 6520.07 6189.27 73.38 o 7 2 0 577.01 581.52 10.07 o 8 2 0 16685.48 16212.27 248.19 o 9 2 0 8713.96 8652.34 109.89 o 10 2 0 72.11 78.18 7.15 o 11 2 0 6960.78 7054.85 105.78 o 12 2 0 5060.07 5184.03 102.03 o 13 2 0 203.27 227.59 28.99 o 1 3 0 26410.25 26724.61 741.34 o 2 3 0 11035.84 11290.21 114.07 o 3 3 0 3795.44 4054.36 45.13 o 4 3 0 21644.38 21274.24 228.02 o 5 3 0 14150.00 14198.95 165.41 o 6 3 0 1492.90 1426.87 22.26 o 7 3 0 18250.27 17663.87 204.98 o 8 3 0 1762.59 1651.37 23.11 o 9 3 0 4687.18 4357.09 62.27 o 10 3 0 10317.11 9907.09 125.47 o 11 3 0 1420.69 1348.42 26.64 o 12 3 0 6051.59 6103.49 93.58 o 0 4 0 32617.16 33110.54 570.98 o 1 4 0 6103.40 6076.90 61.71 o 2 4 0 10780.21 11198.74 143.79 o 3 4 0 20109.47 19783.88 213.05 o 4 4 0 3610.63 3701.17 42.05 o 5 4 0 6551.07 6464.85 77.40 o 6 4 0 50493.68 52281.42 873.25 o 7 4 0 22.90 32.04 5.10 o 8 4 0 10343.53 10263.12 121.35 o 9 4 0 8251.73 7974.31 96.01 o 10 4 0 75.88 74.54 5.75 o 11 4 0 10243.62 9941.96 146.50 o 12 4 0 3516.51 3450.55 56.80 o 1 5 0 23554.74 24340.55 248.54 o 2 5 0 8562.25 8363.99 91.67 o 3 5 0 448.41 433.13 7.08 o 4 5 0 14894.10 15289.97 166.11 o 5 5 0 7137.63 6847.02 82.21 o 6 5 0 751.50 707.25 10.53 o 7 5 0 16264.46 16081.80 170.28 o 8 5 0 3892.79 3691.43 46.77 o 9 5 0 2441.60 2403.95 32.73 o 10 5 0 7992.66 7834.08 120.83 o 11 5 0 176.90 194.04 11.37 o 0 6 0 112.42 90.97 4.33 o 1 6 0 4889.27 5273.97 55.97 o 2 6 0 4944.69 4855.49 59.29 o 3 6 0 9907.57 9846.91 108.09 o 4 6 0 1593.77 1680.40 21.06 o 5 6 0 8332.60 8098.79 112.07 o 6 6 0 11823.26 12009.44 128.24 o 7 6 0 332.95 342.99 7.36 o 8 6 0 7478.11 7470.02 90.05 o 9 6 0 1559.71 1648.88 24.44 o 10 6 0 92.89 87.49 10.02 o 11 6 0 5871.23 5824.12 197.33 o 1 7 0 16880.34 17665.17 227.98 o 2 7 0 3799.76 3770.14 44.68 o 3 7 0 393.89 401.92 8.58 o 4 7 0 11919.87 11868.85 140.31 o 5 7 0 9162.83 9002.95 97.15 o 6 7 0 1925.18 1885.22 23.56 o 7 7 0 9099.29 8941.11 115.50 o 8 7 0 2122.11 2163.82 34.73 o 9 7 0 4131.37 4151.89 61.13 o 10 7 0 7084.04 7117.95 100.15 o 0 8 0 19823.06 19796.30 346.77 o 1 8 0 768.01 781.43 13.03 o 2 8 0 8593.19 8457.97 96.09 o 3 8 0 6084.71 6192.89 71.71 o 4 8 0 1692.02 1643.58 23.75 o 5 8 0 5242.73 5266.29 65.52 o 6 8 0 4919.36 5017.14 63.14 o 7 8 0 77.38 83.66 5.37 o 8 8 0 6438.20 6476.09 98.39 o 1 9 0 6002.28 6155.90 80.99 o 2 9 0 5759.90 5593.73 74.12 o 3 9 0 39.76 34.22 4.75 o 4 9 0 7071.24 6827.15 107.94 o 5 9 0 4285.87 4540.43 57.91 o 6 9 0 1415.54 1420.42 22.15 o 7 9 0 6444.34 6484.80 90.95 o 0 10 0 10962.19 10491.18 190.06 o 1 10 0 1965.83 1910.49 30.35 o 2 10 0 1884.69 1856.39 29.72 o 3 10 0 4559.19 4546.07 62.54 o 4 10 0 7.23 -5.95 6.77 o -13 1 1 234.37 247.84 11.69 o -12 1 1 69.46 75.99 7.52 o -11 1 1 38.83 39.41 5.89 o -10 1 1 320.62 309.85 15.09 o -9 1 1 645.76 634.16 18.66 o -8 1 1 23.36 32.25 2.96 o -7 1 1 13.98 16.89 2.54 o -6 1 1 87.82 77.75 3.73 o -5 1 1 39.76 26.43 2.30 o -4 1 1 46195.22 48527.43 861.62 o -3 1 1 389.25 368.24 5.83 o -2 1 1 15.95 26.97 1.53 o -1 1 1 1.39 -1.19 1.19 o 0 1 1 0.71 -1.03 1.03 o 1 1 1 182.75 180.83 2.95 o 2 1 1 168.41 143.53 3.36 o 3 1 1 82.02 71.55 3.17 o 4 1 1 39.10 38.50 1.73 o 5 1 1 7267.75 7851.24 91.33 o 6 1 1 1118.53 1169.58 17.62 o 7 1 1 62.93 64.42 3.89 o 8 1 1 229.13 229.00 7.61 o 9 1 1 1.66 8.09 4.40 o 10 1 1 65.39 71.17 6.25 o 11 1 1 14.97 14.29 5.10 o 12 1 1 72.55 78.71 7.17 o 13 1 1 105.61 101.68 8.43 o -13 2 1 0.61 7.81 5.86 o -12 2 1 977.21 968.52 21.96 o -11 2 1 84.02 90.97 7.27 o -10 2 1 498.78 496.72 11.20 o -9 2 1 153.68 132.31 5.76 o -8 2 1 320.54 327.84 8.47 o -7 2 1 183.78 195.14 6.07 o -6 2 1 350.60 348.98 6.88 o -5 2 1 47.00 40.28 7.54 o -4 2 1 2119.51 2187.25 34.29 o -3 2 1 1327.24 1298.18 13.87 o -2 2 1 1336.17 1229.74 13.13 o -1 2 1 211.66 204.40 7.42 o 0 2 1 162.11 186.38 3.03 o 1 2 1 209.98 227.79 3.34 o 2 2 1 153.01 174.31 3.34 o 3 2 1 56.33 44.42 2.73 o 4 2 1 7.75 13.22 1.62 o 5 2 1 143.06 149.83 3.32 o 6 2 1 788.45 888.77 30.84 o 7 2 1 2601.37 2603.28 38.15 o 8 2 1 1.07 0.91 2.71 o 9 2 1 858.06 824.13 17.66 o 10 2 1 1484.96 1485.47 24.43 o 11 2 1 523.10 541.56 15.11 o 12 2 1 557.72 597.53 16.82 o -12 3 1 406.56 423.05 14.27 o -11 3 1 1546.75 1489.46 34.81 o -10 3 1 1262.58 1238.32 20.55 o -9 3 1 416.68 399.11 9.16 o -8 3 1 12.29 15.86 2.92 o -7 3 1 801.48 822.30 20.60 o -6 3 1 44.87 41.41 4.02 o -5 3 1 20.86 20.20 1.95 o -4 3 1 963.61 976.11 18.84 o -3 3 1 893.86 948.41 11.57 o -2 3 1 343.33 418.63 7.42 o -1 3 1 1097.58 1175.10 15.76 o 0 3 1 172.67 177.83 4.55 o 1 3 1 1641.41 1685.62 21.29 o 2 3 1 27940.70 30675.61 575.16 o 3 3 1 51.61 41.27 2.67 o 4 3 1 1840.66 1772.25 21.09 o 5 3 1 1118.59 1109.40 14.39 o 6 3 1 2.11 9.37 1.85 o 7 3 1 288.18 283.50 6.97 o 8 3 1 764.35 746.97 12.84 o 9 3 1 30.21 27.75 3.91 o 10 3 1 712.23 690.45 14.07 o 11 3 1 3278.46 3166.56 52.17 o 12 3 1 923.79 912.78 21.29 o -12 4 1 1077.68 1053.09 23.53 o -11 4 1 294.36 293.96 12.06 o -10 4 1 580.30 579.99 15.88 o -9 4 1 1120.44 1121.60 17.67 o -8 4 1 191.97 182.67 8.20 o -7 4 1 652.78 664.52 11.41 o -6 4 1 2316.39 2366.97 27.43 o -5 4 1 136.08 134.10 4.87 o -4 4 1 105.11 95.13 3.37 o -3 4 1 8434.92 8410.96 91.36 o -2 4 1 41.28 35.69 2.46 o -1 4 1 467.32 532.25 8.56 o 0 4 1 2901.53 2988.40 48.39 o 1 4 1 3483.16 3586.84 42.29 o 2 4 1 10.55 4.69 1.64 o 3 4 1 1447.00 1450.26 17.74 o 4 4 1 503.79 547.12 8.26 o 5 4 1 1226.58 1241.76 15.95 o 6 4 1 3578.49 3596.29 41.26 o 7 4 1 1089.12 1099.55 14.62 o 8 4 1 398.99 377.74 8.75 o 9 4 1 574.94 580.12 11.65 o 10 4 1 1248.67 1179.27 21.68 o 11 4 1 1925.12 1867.46 29.67 o 12 4 1 1696.78 1720.02 35.83 o -11 5 1 91.92 88.62 5.87 o -10 5 1 1830.25 1826.59 26.64 o -9 5 1 468.36 459.12 10.35 o -8 5 1 61.61 66.72 4.33 o -7 5 1 1946.91 1896.83 23.29 o -6 5 1 2330.56 2321.38 27.25 o -5 5 1 132.63 123.32 5.07 o -4 5 1 4369.32 4507.44 49.42 o -3 5 1 1970.09 1878.48 24.59 o -2 5 1 21.31 23.15 2.36 o -1 5 1 2646.87 2803.55 37.40 o 0 5 1 26.08 22.23 2.24 o 1 5 1 999.67 990.31 12.21 o 2 5 1 5478.84 5515.97 61.48 o 3 5 1 159.26 153.80 4.08 o 4 5 1 1592.53 1615.75 20.13 o 5 5 1 2056.13 2065.34 25.10 o 6 5 1 350.73 363.52 8.03 o 7 5 1 963.73 983.97 15.35 o 8 5 1 243.09 230.16 7.28 o 9 5 1 72.31 84.40 5.14 o 10 5 1 508.28 535.45 17.69 o 11 5 1 562.22 591.01 14.99 o -11 6 1 2234.28 2205.85 46.52 o -10 6 1 160.62 161.21 7.04 o -9 6 1 109.72 120.53 5.95 o -8 6 1 1694.10 1659.88 23.84 o -7 6 1 152.05 168.80 5.71 o -6 6 1 904.75 899.30 12.84 o -5 6 1 1363.65 1300.69 16.69 o -4 6 1 97.99 93.87 4.25 o -3 6 1 4781.15 4652.58 57.18 o -2 6 1 6872.84 7110.18 85.33 o -1 6 1 9.22 10.08 2.14 o 0 6 1 335.33 305.24 6.41 o 1 6 1 3373.78 3455.47 45.39 o 2 6 1 15.14 18.23 2.11 o 3 6 1 2413.71 2292.90 27.42 o 4 6 1 2433.21 2408.21 28.89 o 5 6 1 235.95 226.21 5.84 o 6 6 1 4627.01 4707.05 53.89 o 7 6 1 6.33 12.17 2.77 o 8 6 1 1091.68 1116.56 21.85 o 9 6 1 951.86 985.70 16.88 o 10 6 1 1207.54 1185.26 19.79 o -10 7 1 1215.17 1229.84 26.34 o -9 7 1 780.84 780.35 17.26 o -8 7 1 13.81 9.45 4.35 o -7 7 1 3200.34 3189.95 41.80 o -6 7 1 922.81 919.74 15.33 o -5 7 1 836.89 825.68 14.03 o -4 7 1 2515.94 2513.30 33.15 o -3 7 1 2815.96 2808.85 36.49 o -2 7 1 216.39 217.04 6.01 o -1 7 1 3319.83 3498.60 47.11 o 0 7 1 2.20 5.16 2.32 o 1 7 1 3509.38 3497.08 42.98 o 2 7 1 5150.49 5118.18 54.97 o 3 7 1 717.63 685.43 10.58 o 4 7 1 1557.77 1533.58 19.97 o 5 7 1 25.64 33.98 3.25 o 6 7 1 1363.27 1344.54 20.27 o 7 7 1 496.27 506.44 9.52 o 8 7 1 698.57 698.06 13.46 o 9 7 1 641.02 620.54 15.23 o -8 8 1 1323.70 1320.82 24.40 o -7 8 1 92.59 83.60 5.38 o -6 8 1 418.66 412.64 9.95 o -5 8 1 3599.40 3603.57 46.56 o -4 8 1 209.84 214.46 7.17 o -3 8 1 7685.09 7445.54 85.27 o -2 8 1 805.55 831.34 14.74 o -1 8 1 18.30 23.25 3.19 o 0 8 1 6343.91 6260.69 122.83 o 1 8 1 2306.94 2304.66 33.44 o 2 8 1 25.00 27.34 3.10 o 3 8 1 3649.15 3616.94 43.67 o 4 8 1 857.35 841.60 14.45 o 5 8 1 3024.93 2977.26 39.24 o 6 8 1 9245.61 9039.06 109.44 o 7 8 1 162.08 155.45 6.61 o 8 8 1 1192.11 1201.47 22.60 o -7 9 1 4396.37 4480.93 65.19 o -6 9 1 2901.01 2880.55 38.92 o -5 9 1 84.59 85.03 5.34 o -4 9 1 1031.12 1033.55 16.40 o -3 9 1 715.82 721.14 15.05 o -2 9 1 1145.26 1138.31 20.10 o -1 9 1 2449.38 2464.47 36.26 o 0 9 1 875.28 853.59 16.64 o 1 9 1 2236.60 2250.38 33.64 o 2 9 1 5785.24 5992.40 79.04 o 3 9 1 458.44 441.92 11.62 o 4 9 1 1811.93 1791.32 28.30 o 5 9 1 2987.60 2984.89 54.42 o 6 9 1 65.54 59.56 4.99 o 7 9 1 1325.94 1313.15 25.68 o -4 10 1 8.96 1.50 4.64 o -3 10 1 1203.08 1158.42 21.26 o -2 10 1 3888.95 3944.97 77.07 o -1 10 1 71.57 71.07 6.14 o 0 10 1 4221.40 4164.45 73.67 o 1 10 1 1927.24 1962.07 37.65 o 2 10 1 30.04 38.70 5.30 o 3 10 1 1452.47 1470.83 25.09 o 4 10 1 2453.57 2415.24 36.76 o -13 0 2 10778.64 10796.91 223.88 o -12 0 2 611.85 624.73 23.94 o -11 0 2 4424.03 4623.91 101.67 o -10 0 2 9186.41 8827.16 191.32 o -9 0 2 965.39 969.00 43.67 o -8 0 2 49338.13 49192.67 1758.34 o -7 0 2 5273.81 5215.10 109.15 o -6 0 2 7938.79 7749.91 158.93 o -5 0 2 18874.95 19042.04 269.78 o -4 0 2 17235.88 17416.52 243.63 o -3 0 2 7466.18 7673.09 124.79 o -2 0 2 45622.49 46838.59 625.10 o 0 0 2 23908.30 22490.46 766.71 o 1 0 2 47676.08 49482.79 853.94 o 2 0 2 455.87 500.11 11.64 o 3 0 2 35012.02 32424.21 576.68 o 4 0 2 40339.69 38149.82 1171.21 o 5 0 2 1115.40 1137.63 35.80 o 6 0 2 15186.66 15577.31 353.86 o 7 0 2 13609.97 13993.14 293.51 o 8 0 2 392.05 435.20 11.91 o 9 0 2 13103.69 13290.10 231.02 o 10 0 2 1078.82 1054.36 30.60 o 11 0 2 5954.63 5848.57 145.39 o 12 0 2 8437.46 8450.42 177.89 o 13 0 2 2592.44 2541.72 106.30 o -13 1 2 860.52 889.09 21.43 o -12 1 2 9104.72 9025.97 134.25 o -11 1 2 2481.17 2522.71 70.41 o -10 1 2 3775.61 3763.10 59.51 o -9 1 2 18953.64 18788.58 248.23 o -8 1 2 97.13 101.65 4.36 o -7 1 2 13152.39 12422.12 159.54 o -6 1 2 22336.91 22743.35 301.39 o -5 1 2 618.60 653.07 10.03 o -4 1 2 4980.04 4873.48 87.46 o -3 1 2 22842.97 22652.84 417.45 o -2 1 2 869.38 848.81 14.80 o -1 1 2 13182.35 13362.33 119.96 o 0 1 2 27136.41 27192.10 643.62 o 1 1 2 3515.50 3539.71 37.31 o 2 1 2 9830.34 9362.11 109.10 o 3 1 2 60055.43 61625.39 1653.81 o 4 1 2 3936.65 3798.29 56.20 o 5 1 2 29718.19 29023.10 350.20 o 6 1 2 4182.28 4028.43 79.13 o 7 1 2 7556.54 7367.66 89.17 o 8 1 2 10177.05 9859.39 141.31 o 9 1 2 1139.38 1228.42 25.88 o 10 1 2 11078.35 11124.88 161.52 o 11 1 2 7886.83 7832.05 116.55 o 12 1 2 87.72 98.21 7.77 o 13 1 2 4248.97 4309.69 181.04 o -13 2 2 4826.50 5038.39 272.22 o -12 2 2 35.56 44.50 6.34 o -11 2 2 7587.59 7409.75 111.09 o -10 2 2 6994.58 6771.03 101.41 o -9 2 2 8.42 19.04 8.69 o -8 2 2 10649.23 10562.83 142.02 o -7 2 2 3732.92 3534.98 57.47 o -6 2 2 3936.68 4197.78 50.76 o -5 2 2 28558.82 28464.37 374.24 o -4 2 2 6079.37 6143.03 62.15 o -3 2 2 8262.56 8175.69 86.38 o -2 2 2 34227.30 34558.96 409.44 o -1 2 2 1715.38 1745.82 21.55 o 0 2 2 17657.45 17724.67 211.47 o 1 2 2 18571.70 18983.29 390.99 o 2 2 2 417.24 415.80 7.71 o 3 2 2 25755.71 24678.54 363.59 o 4 2 2 39166.00 37154.12 547.27 o 5 2 2 320.31 318.14 6.75 o 6 2 2 24696.11 24397.10 338.13 o 7 2 2 5916.66 5998.64 103.36 o 8 2 2 125.62 160.11 6.99 o 9 2 2 12829.38 12523.57 245.69 o 10 2 2 8016.35 8069.69 107.42 o 11 2 2 1391.04 1371.44 32.74 o 12 2 2 9603.38 9465.37 140.27 o -12 3 2 6097.56 6092.64 121.22 o -11 3 2 1911.30 1882.18 35.23 o -10 3 2 6629.06 6398.33 89.50 o -9 3 2 12164.31 11721.00 203.36 o -8 3 2 1839.63 1749.77 24.09 o -7 3 2 9050.65 8592.08 101.53 o -6 3 2 17787.48 18180.42 210.87 o -5 3 2 226.09 228.33 7.96 o -4 3 2 15553.45 15991.70 168.66 o -3 3 2 26985.14 26931.28 441.25 o -2 3 2 944.24 1004.42 13.80 o -1 3 2 40667.39 40696.73 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