#------------------------------------------------------------------------------ #$Date: 2016-04-02 20:33:49 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180765 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/00/86/2008696.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_2008696_Fobs loop_ _publ_author_name 'Castellari, C.' 'Comelli, F.' 'Ottani, S.' _publ_section_title ; A hydrated diclofenac salt of the hexaaquamagnesium ion ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1054 _journal_page_last 1056 _journal_volume 55 _journal_year 1999 _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 92.580 _cell_angle_gamma 90.000 _cell_length_a 11.6700 _cell_length_b 8.5380 _cell_length_c 34.2080 _exptl_crystal_F_000 1576.00 _reflns_d_resolution_high 0.7572 _cod_data_source_file na1405sup2.hkl _cod_data_source_block mgd #BEGIN Tags that were not found in dictionaries: _shelx_title '2[C14 H10 Cl2 N O2 -1] [Mg 6(H2 O) +2] 2[H2 O] (14) P121/C1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 330.93 _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 38438.96 40958.46 977.05 o 3 0 0 911.37 819.53 37.03 o 4 0 0 723.62 671.00 23.59 o 5 0 0 913.77 999.93 84.40 o 6 0 0 5632.85 5628.05 342.36 o 7 0 0 204.03 200.42 41.12 o 8 0 0 909.58 989.22 58.96 o 9 0 0 0.07 -27.01 71.15 o 10 0 0 3233.69 3641.20 308.17 o 11 0 0 46.71 110.10 105.92 o 12 0 0 1718.01 1763.22 136.44 o 13 0 0 129.65 135.29 84.90 o 14 0 0 10.13 -29.73 94.51 o 15 0 0 112.63 54.77 106.75 o 1 1 0 47.14 21.93 22.29 o 2 1 0 19639.01 20348.49 2418.30 o 3 1 0 63.97 44.82 41.93 o 4 1 0 36840.61 38649.82 3787.34 o 5 1 0 153.27 193.79 38.20 o 6 1 0 306.34 189.61 57.55 o 7 1 0 311.63 354.42 29.83 o 8 1 0 0.77 59.41 111.84 o 9 1 0 57.11 103.32 73.99 o 10 1 0 5.89 7.83 77.30 o 11 1 0 2.60 -27.93 76.94 o 12 1 0 278.30 356.70 161.38 o 13 1 0 39.88 -46.54 123.02 o 14 1 0 31.85 93.80 95.57 o 15 1 0 10.40 144.14 100.61 o 0 2 0 9653.41 9770.13 107.25 o 1 2 0 484.20 530.37 19.52 o 2 2 0 109517.41 108602.39 8824.69 o 3 2 0 1578.98 1458.39 162.13 o 4 2 0 1079.70 1116.08 26.61 o 5 2 0 4.30 29.36 48.24 o 6 2 0 15644.36 17084.04 1825.15 o 7 2 0 112.92 69.39 39.79 o 8 2 0 3696.58 3782.14 353.20 o 9 2 0 69.00 40.71 79.35 o 10 2 0 37.02 65.39 75.13 o 11 2 0 107.05 90.06 93.58 o 12 2 0 130.58 133.81 85.88 o 13 2 0 34.16 158.38 87.95 o 14 2 0 0.02 57.12 100.30 o 15 2 0 70.74 147.38 70.20 o 1 3 0 3498.55 3644.50 71.47 o 2 3 0 2221.93 2138.45 102.00 o 3 3 0 1030.44 1076.63 98.91 o 4 3 0 24.35 10.29 72.23 o 5 3 0 7.74 35.10 54.25 o 6 3 0 1306.87 1309.44 148.87 o 7 3 0 2.19 -69.52 69.52 o 8 3 0 753.41 785.16 46.54 o 9 3 0 1.01 27.49 77.52 o 10 3 0 106.88 21.89 92.66 o 11 3 0 70.31 92.72 85.40 o 12 3 0 305.19 531.23 185.40 o 13 3 0 0.01 -95.57 95.57 o 14 3 0 666.86 744.72 170.56 o 0 4 0 79.09 -5.84 66.55 o 1 4 0 66.73 75.75 50.25 o 2 4 0 327.47 401.58 50.12 o 3 4 0 1229.29 1279.38 101.75 o 4 4 0 20479.66 21648.81 1759.02 o 5 4 0 5423.38 5220.87 476.64 o 6 4 0 262.87 179.44 53.63 o 7 4 0 1151.27 1122.40 79.15 o 8 4 0 915.64 886.23 44.27 o 9 4 0 8.27 159.45 48.16 o 10 4 0 445.22 425.80 43.72 o 11 4 0 182.75 120.84 131.86 o 12 4 0 11.73 -20.35 123.43 o 13 4 0 4.41 -81.02 102.90 o 14 4 0 13.13 77.29 67.70 o 1 5 0 297.59 220.42 51.46 o 2 5 0 30.27 79.44 59.26 o 3 5 0 3530.59 3474.01 244.45 o 4 5 0 2239.09 2233.61 81.40 o 5 5 0 49.07 -72.79 72.79 o 6 5 0 2194.02 2335.79 230.19 o 7 5 0 1165.72 1087.88 83.40 o 8 5 0 2.94 83.94 77.81 o 9 5 0 0.13 83.98 80.43 o 10 5 0 8.04 -27.73 82.30 o 11 5 0 2.55 69.30 89.06 o 12 5 0 1155.16 1221.06 137.53 o 13 5 0 118.94 84.66 108.55 o 0 6 0 6.69 55.04 95.24 o 1 6 0 105.73 111.21 70.41 o 2 6 0 2695.66 2714.97 87.82 o 3 6 0 443.75 438.90 39.95 o 4 6 0 1304.77 1256.72 45.58 o 5 6 0 275.27 266.28 69.89 o 6 6 0 697.33 709.34 60.13 o 7 6 0 1960.04 1913.12 176.06 o 8 6 0 751.13 762.26 97.08 o 9 6 0 12.82 -47.95 85.33 o 10 6 0 141.29 -126.60 134.94 o 11 6 0 2.15 -71.89 131.94 o 12 6 0 128.65 130.27 147.29 o 13 6 0 74.91 205.17 137.28 o 1 7 0 151.59 310.81 41.78 o 2 7 0 122.15 104.22 80.44 o 3 7 0 1094.10 1013.01 127.02 o 4 7 0 409.81 447.67 54.63 o 5 7 0 11.34 72.47 78.25 o 6 7 0 234.26 167.75 54.57 o 7 7 0 78.33 73.14 84.80 o 8 7 0 134.41 -60.91 89.84 o 9 7 0 660.86 652.58 52.34 o 10 7 0 201.82 277.72 66.51 o 11 7 0 53.35 30.04 101.33 o 12 7 0 5.39 130.94 78.23 o 0 8 0 144.46 91.91 118.60 o 1 8 0 749.85 716.87 43.70 o 2 8 0 315.95 365.85 41.67 o 3 8 0 160.63 165.29 83.56 o 4 8 0 2.99 -82.64 82.64 o 5 8 0 539.10 680.19 79.40 o 6 8 0 21.11 3.51 86.24 o 7 8 0 91.20 88.05 92.12 o 8 8 0 177.95 -38.90 117.51 o 9 8 0 556.63 533.31 55.53 o 10 8 0 3.51 127.72 104.04 o 1 9 0 8.60 139.36 83.73 o 2 9 0 0.82 34.11 85.74 o 3 9 0 66.18 147.46 89.38 o 4 9 0 32.84 -76.09 91.86 o 5 9 0 119.06 73.88 92.79 o 6 9 0 264.00 208.81 100.54 o 7 9 0 56.35 -106.80 147.04 o 8 9 0 155.12 128.36 106.70 o 9 9 0 126.10 15.00 160.55 o 0 10 0 0.51 -71.39 138.28 o 1 10 0 99.79 82.78 93.57 o 2 10 0 39.23 63.00 98.97 o 3 10 0 61.91 1.89 98.41 o 4 10 0 52.76 63.22 99.72 o 5 10 0 56.30 140.27 100.42 o 6 10 0 16.95 -117.08 131.94 o 7 10 0 19.75 74.02 108.08 o 1 11 0 12.85 74.29 102.34 o 2 11 0 115.92 193.99 106.09 o 3 11 0 0.13 26.73 107.93 o -15 1 1 144.73 -48.04 150.12 o -14 1 1 22.24 93.08 129.27 o -13 1 1 44.60 189.82 127.27 o -12 1 1 168.48 147.45 59.88 o -11 1 1 0.28 -115.76 117.76 o -10 1 1 168.59 146.79 54.54 o -9 1 1 2575.11 2390.45 69.22 o -8 1 1 176.31 148.29 47.04 o -7 1 1 849.76 791.98 45.54 o -6 1 1 786.37 671.55 40.20 o -5 1 1 757.85 794.65 34.36 o -4 1 1 147.36 79.40 64.39 o -3 1 1 9538.26 8959.13 117.93 o -2 1 1 190.02 135.94 21.18 o -1 1 1 8327.74 8135.80 75.90 o 1 1 1 13.44 25.35 31.36 o 2 1 1 1249.10 1109.90 27.02 o 3 1 1 13585.39 15651.26 146.29 o 4 1 1 423.93 388.65 32.19 o 6 1 1 44.09 -42.03 71.39 o 7 1 1 1971.20 2389.45 55.38 o 8 1 1 4.13 30.36 93.24 o 9 1 1 51.90 62.72 101.58 o 10 1 1 118.68 91.07 103.42 o 11 1 1 0.83 -111.76 116.26 o 12 1 1 142.68 95.24 128.94 o 13 1 1 29.24 61.55 120.93 o 14 1 1 33.16 130.61 136.78 o 15 1 1 23.84 220.18 146.29 o -15 2 1 1.76 83.73 149.12 o -14 2 1 5.72 -82.23 138.61 o -13 2 1 398.50 384.65 70.72 o -12 2 1 10.86 87.24 115.76 o -11 2 1 21.66 -122.10 122.10 o -10 2 1 82.08 130.61 113.26 o -9 2 1 2179.40 2054.17 68.72 o -8 2 1 23.62 101.42 100.75 o -7 2 1 6232.94 6174.03 122.77 o -6 2 1 657.27 624.18 41.37 o -5 2 1 9166.24 8842.71 150.46 o -4 2 1 1826.80 1679.54 39.87 o -3 2 1 17376.67 15613.39 165.30 o -1 2 1 2645.62 2336.74 47.04 o 0 2 1 45.94 39.70 50.04 o 1 2 1 21215.06 22594.42 161.13 o 2 2 1 10194.97 9954.45 133.44 o 4 2 1 166.96 143.12 29.86 o 5 2 1 42.82 -66.89 66.89 o 6 2 1 2.43 -71.56 75.90 o 7 2 1 1113.60 1303.06 52.54 o 8 2 1 41.29 9.51 99.91 o 9 2 1 3351.71 3649.47 78.90 o 10 2 1 66.17 147.45 115.76 o 11 2 1 25.04 27.69 113.26 o 12 2 1 16.90 -5.17 122.10 o 13 2 1 256.41 335.94 73.39 o 14 2 1 22.28 203.17 134.94 o 15 2 1 20.04 -105.09 161.46 o -14 3 1 10.45 124.27 137.11 o -13 3 1 269.39 35.53 140.78 o -12 3 1 369.78 437.52 68.56 o -11 3 1 1977.99 1917.40 76.06 o -10 3 1 145.80 -38.70 117.76 o -9 3 1 559.26 621.51 60.55 o -8 3 1 6.27 -75.06 106.75 o -7 3 1 396.94 403.83 49.87 o -6 3 1 3.93 23.85 85.07 o -5 3 1 9510.89 8817.85 167.30 o -4 3 1 529.35 521.76 36.53 o -3 3 1 1.74 -41.20 65.39 o -2 3 1 4380.69 4150.72 81.40 o -1 3 1 82.69 83.90 64.89 o 0 3 1 427.01 372.47 32.86 o 1 3 1 25593.76 25988.68 207.00 o 2 3 1 0.09 59.21 60.55 o 3 3 1 2253.22 2435.32 49.87 o 4 3 1 495.09 555.45 36.03 o 5 3 1 13305.25 15151.18 207.17 o 6 3 1 122.13 72.56 41.37 o 7 3 1 1637.91 1830.16 58.21 o 8 3 1 48.93 -75.39 106.25 o 9 3 1 92.76 15.35 115.09 o -14 4 1 4.62 95.74 143.45 o -13 4 1 24.26 -151.46 151.46 o -12 4 1 10.08 -67.89 125.27 o -11 4 1 75.47 199.50 114.59 o -10 4 1 1.85 198.66 106.92 o -9 4 1 324.85 183.15 118.60 o -8 4 1 202.81 -48.71 118.76 o -7 4 1 2.29 -13.51 102.75 o -6 4 1 354.68 389.48 49.04 o -5 4 1 2042.82 1685.37 53.88 o -4 4 1 7538.53 7428.22 138.11 o -3 4 1 483.91 523.43 39.20 o -2 4 1 24.13 -4.17 71.22 o -1 4 1 551.29 672.71 38.03 o 0 4 1 2156.03 2036.83 44.37 o 1 4 1 1340.01 1175.29 40.87 o 2 4 1 821.26 914.25 38.87 o 3 4 1 1254.37 1275.04 42.70 o 4 4 1 1325.46 1354.10 48.71 o 5 4 1 14293.85 15733.82 230.52 o 6 4 1 221.71 215.34 49.04 o 7 4 1 121.73 101.25 100.92 o 8 4 1 152.07 131.44 115.93 o 9 4 1 49.08 72.06 55.55 o 10 4 1 34.93 23.19 120.60 o 11 4 1 4.89 164.13 114.09 o 12 4 1 7.16 -68.06 130.27 o 13 4 1 352.88 268.39 155.29 o 14 4 1 32.70 239.86 142.28 o -13 5 1 392.08 445.03 78.73 o -12 5 1 61.16 -12.01 127.77 o -11 5 1 99.60 165.30 129.44 o -10 5 1 719.42 631.01 67.22 o -9 5 1 92.67 41.03 117.10 o -8 5 1 287.55 350.45 57.55 o -7 5 1 202.57 72.06 115.26 o -6 5 1 86.94 117.76 113.59 o -5 5 1 458.38 368.47 51.88 o -4 5 1 2063.48 1907.89 60.05 o -3 5 1 4446.33 4605.92 87.40 o -2 5 1 85.07 20.68 86.74 o -1 5 1 691.05 613.33 43.04 o 0 5 1 81.58 158.63 85.90 o 1 5 1 842.58 755.45 44.70 o 2 5 1 13.82 -10.34 85.07 o 3 5 1 242.09 243.70 45.20 o 4 5 1 148.55 176.98 48.21 o 5 5 1 565.38 694.90 52.04 o 6 5 1 712.11 935.26 60.38 o 7 5 1 6636.38 7093.28 141.28 o 8 5 1 241.42 191.82 115.43 o 9 5 1 341.56 458.04 61.05 o 10 5 1 369.55 288.07 64.22 o 11 5 1 131.84 284.73 68.72 o 12 5 1 195.52 351.62 73.23 o 13 5 1 0.13 178.81 145.62 o -13 6 1 28.39 120.10 146.79 o -12 6 1 11.76 175.64 139.45 o -11 6 1 213.56 65.72 142.62 o -10 6 1 0.01 82.40 123.10 o -9 6 1 3.42 141.45 117.26 o -8 6 1 498.71 445.53 60.88 o -7 6 1 235.85 219.01 112.59 o -6 6 1 1190.33 1126.42 65.22 o -5 6 1 1257.52 1217.66 64.72 o -4 6 1 1198.76 1178.29 62.72 o -3 6 1 5.15 13.18 103.92 o -2 6 1 1690.45 1675.20 59.55 o -1 6 1 1672.37 1728.41 60.72 o 0 6 1 247.97 211.01 50.37 o 1 6 1 18.77 169.81 95.08 o 2 6 1 15.73 148.79 102.25 o 3 6 1 2004.98 1957.26 65.05 o 4 6 1 0.02 -55.71 110.59 o 5 6 1 300.11 449.03 58.55 o 6 6 1 3951.33 4066.15 86.57 o 7 6 1 314.80 329.27 59.05 o 8 6 1 282.54 373.14 61.22 o 9 6 1 62.19 -10.17 129.44 o 10 6 1 119.07 135.28 66.72 o 11 6 1 53.24 143.95 134.61 o 12 6 1 40.18 97.75 151.12 o 13 6 1 95.00 120.43 160.80 o -12 7 1 1.32 155.13 133.44 o -11 7 1 303.22 326.10 77.23 o -10 7 1 255.93 340.28 71.06 o -9 7 1 19.51 146.12 124.10 o -8 7 1 0.16 62.72 120.77 o -7 7 1 66.40 149.79 56.88 o -6 7 1 296.13 365.13 59.72 o -5 7 1 8.92 -98.91 113.59 o -4 7 1 1.12 -49.04 113.59 o -3 7 1 1413.15 1435.34 65.89 o -2 7 1 267.70 268.89 57.21 o -1 7 1 6995.38 6722.31 138.11 o 0 7 1 24.42 -116.76 116.76 o 1 7 1 4650.62 4545.20 91.41 o 2 7 1 588.03 566.63 61.55 o 3 7 1 45.85 39.20 110.42 o 4 7 1 570.85 675.55 61.88 o 5 7 1 453.61 592.32 60.88 o 6 7 1 2088.71 2397.12 79.23 o 7 7 1 212.23 -14.68 127.94 o 8 7 1 996.78 1115.08 72.39 o 9 7 1 301.78 236.53 146.62 o 10 7 1 105.03 43.04 72.89 o 11 7 1 0.72 111.26 146.95 o 12 7 1 87.23 0.00 159.63 o -10 8 1 110.60 -149.79 149.79 o -9 8 1 174.76 56.38 151.46 o -8 8 1 7.44 176.14 125.44 o -7 8 1 142.39 149.29 132.27 o -6 8 1 34.94 -26.19 120.93 o -5 8 1 429.43 448.37 62.05 o -4 8 1 21.61 133.11 107.25 o -3 8 1 163.01 -68.89 121.27 o -2 8 1 140.16 111.76 113.43 o -1 8 1 44.77 83.57 114.09 o 0 8 1 4.63 -21.85 107.25 o 1 8 1 794.95 813.00 64.05 o 2 8 1 381.76 559.12 62.38 o 3 8 1 67.80 94.24 59.05 o 4 8 1 394.31 197.49 64.89 o 5 8 1 55.75 -19.85 123.93 o 6 8 1 32.53 -36.70 117.43 o 7 8 1 40.93 -33.19 132.94 o 8 8 1 551.92 587.31 78.23 o 9 8 1 0.30 133.44 72.73 o 10 8 1 90.72 187.82 147.45 o -9 9 1 76.79 -21.02 154.29 o -8 9 1 752.87 809.49 85.57 o -7 9 1 44.26 87.57 136.44 o -6 9 1 14.13 83.40 132.44 o -5 9 1 0.57 -28.52 129.77 o -4 9 1 21.55 181.48 121.60 o -3 9 1 178.03 168.80 68.22 o -2 9 1 47.95 151.46 118.43 o -1 9 1 124.57 211.17 124.10 o 0 9 1 332.88 316.59 64.22 o 1 9 1 190.12 133.94 121.93 o 2 9 1 185.81 177.64 125.10 o 3 9 1 253.00 265.05 68.72 o 4 9 1 218.87 269.72 136.28 o 5 9 1 34.18 177.14 127.60 o 6 9 1 209.57 178.98 141.78 o 7 9 1 251.96 231.86 142.45 o 8 9 1 914.11 1045.02 90.91 o 9 9 1 92.08 188.65 82.73 o -7 10 1 8.41 -77.56 149.79 o -6 10 1 111.21 135.28 152.12 o -5 10 1 8.96 52.21 143.12 o -4 10 1 80.25 6.34 146.79 o -3 10 1 113.47 102.42 72.56 o -2 10 1 494.50 459.71 76.73 o -1 10 1 67.27 125.44 128.77 o 0 10 1 56.53 95.24 137.95 o 1 10 1 23.58 161.30 135.28 o 2 10 1 0.06 -132.94 133.44 o 3 10 1 146.63 75.56 71.73 o 4 10 1 368.19 271.72 153.29 o 5 10 1 20.23 91.41 139.61 o 6 10 1 0.11 -135.44 146.29 o 7 10 1 10.03 84.74 151.79 o -3 11 1 121.06 246.37 153.12 o -2 11 1 0.06 13.84 154.96 o -1 11 1 0.00 -41.20 155.79 o 0 11 1 23.01 -13.68 141.78 o 1 11 1 8.19 -162.80 162.80 o 2 11 1 215.35 277.23 165.13 o 3 11 1 62.62 168.97 159.96 o -15 0 2 76.07 95.41 155.13 o -14 0 2 161.11 116.93 136.78 o -13 0 2 168.75 94.08 131.44 o -12 0 2 182.25 133.78 125.77 o -11 0 2 220.93 242.53 57.55 o -10 0 2 70.20 31.19 115.93 o -9 0 2 20.28 194.99 101.08 o -8 0 2 2146.84 2260.68 60.88 o -7 0 2 600.52 626.01 43.04 o -6 0 2 12198.83 11920.72 176.31 o -5 0 2 3464.14 3236.47 61.22 o -4 0 2 41984.07 41528.01 250.04 o -3 0 2 15.31 -45.04 54.38 o -2 0 2 220.53 199.33 17.68 o 2 0 2 2136.10 2518.22 47.54 o 3 0 2 1045.72 907.57 31.19 o 4 0 2 16598.92 18617.34 174.48 o 5 0 2 287.90 296.91 30.69 o 6 0 2 567.66 605.83 36.86 o 7 0 2 621.78 631.51 43.70 o 8 0 2 1160.95 1158.44 53.38 o 9 0 2 206.30 143.28 51.38 o 10 0 2 272.28 310.25 55.55 o 11 0 2 291.19 334.11 58.88 o 12 0 2 607.85 618.67 63.55 o 13 0 2 217.81 262.05 134.28 o 14 0 2 1076.21 1128.92 83.90 o 15 0 2 20.55 -6.84 154.63 o -15 1 2 0.42 -34.36 143.62 o -14 1 2 5.16 -55.88 134.61 o -13 1 2 8.07 -5.50 115.09 o -12 1 2 120.36 129.94 120.10 o -11 1 2 3.88 13.34 112.59 o -10 1 2 0.72 51.21 53.38 o -9 1 2 26.00 72.89 107.92 o -3 1 2 268.70 200.16 30.36 o -2 1 2 31488.68 28952.10 163.80 o -1 1 2 508.12 395.66 18.52 o 0 1 2 234.56 298.24 15.51 o 1 1 2 109.34 117.10 16.51 o 2 1 2 61150.04 67192.42 1012.99 o 3 1 2 130.18 112.42 59.38 o 4 1 2 68.77 24.02 61.22 o 5 1 2 40.76 -29.69 63.55 o 6 1 2 11.15 -55.71 70.89 o 7 1 2 133.31 128.77 84.24 o 8 1 2 598.36 502.91 50.37 o 9 1 2 134.92 174.81 106.75 o 10 1 2 275.01 154.96 114.09 o 11 1 2 361.57 372.30 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