#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:20:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180852 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/83/2018373.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_2018373_Fobs loop_ _publ_author_name 'Arlin, Jean-Baptiste' 'Kennedy, Alan R.' 'Shankland, Kenneth' _publ_section_title ; Magnesium, calcium and strontium salts of phenylacetic acid ; _journal_coeditor_code GZ3204 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m29 _journal_page_last m33 _journal_volume 68 _journal_year 2012 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.7979 _cell_length_b 10.0424 _cell_length_c 36.0520 _exptl_crystal_F_000 1552.00 _reflns_d_resolution_high 0.8401 _cod_data_source_file gz3204MgPAAsup2.hkl _cod_data_source_block MgPAA #BEGIN Tags that were not found in dictionaries: _shelx_title ' ssg1215 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.01 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 4 0 0 5693.66 5620.97 97.05 o 6 0 0 640.51 588.64 45.66 o 8 0 0 1445.60 1466.13 46.86 o 1 1 0 1.16 6.45 8.81 o 2 1 0 3953.62 3329.62 95.60 o 3 1 0 1748.96 1527.67 53.37 o 4 1 0 53.17 58.72 13.95 o 5 1 0 1092.99 971.80 25.33 o 6 1 0 29.09 34.62 14.06 o 7 1 0 12.03 0.34 14.71 o 8 1 0 78.63 88.05 19.29 o 9 1 0 88.02 81.30 19.84 o 10 1 0 5.32 12.71 26.29 o 11 1 0 137.23 104.70 51.04 o 1 2 0 1295.01 1117.95 21.66 o 2 2 0 5116.61 4838.02 57.11 o 3 2 0 14840.85 14581.43 160.07 o 4 2 0 29.40 46.66 19.88 o 5 2 0 8250.01 8202.09 97.44 o 6 2 0 0.70 16.74 13.68 o 7 2 0 1775.94 1807.88 35.21 o 8 2 0 668.14 676.39 41.34 o 9 2 0 1.11 13.62 20.95 o 10 2 0 1622.24 1556.73 95.79 o 11 2 0 565.83 632.12 51.22 o 1 3 0 686.92 646.08 22.20 o 2 3 0 119.22 178.73 11.30 o 3 3 0 734.43 906.77 22.43 o 4 3 0 1377.53 1505.01 29.02 o 5 3 0 240.80 187.19 15.28 o 6 3 0 94.67 107.20 17.30 o 7 3 0 103.75 154.63 17.61 o 8 3 0 2433.97 2384.64 48.05 o 9 3 0 152.03 204.49 22.41 o 10 3 0 92.13 115.60 29.69 o 11 3 0 1982.93 1923.15 75.79 o 0 4 0 197.58 200.10 17.64 o 1 4 0 1171.25 1148.79 22.21 o 2 4 0 394.77 411.43 16.03 o 3 4 0 869.58 816.10 22.04 o 4 4 0 7.53 12.32 12.98 o 5 4 0 128.01 141.32 14.90 o 6 4 0 406.29 441.67 24.53 o 7 4 0 358.06 385.38 23.66 o 8 4 0 55.58 59.26 19.86 o 9 4 0 12.26 -12.28 20.58 o 10 4 0 0.81 -3.89 31.39 o 1 5 0 1006.05 1036.29 22.77 o 2 5 0 2050.42 1933.38 37.05 o 3 5 0 1008.85 1068.62 24.55 o 4 5 0 1931.30 2062.42 37.07 o 5 5 0 52.48 58.80 14.26 o 6 5 0 498.22 486.53 27.62 o 7 5 0 116.43 133.88 22.76 o 8 5 0 2144.57 2179.54 53.00 o 9 5 0 19.95 -17.40 24.03 o 10 5 0 1365.71 1699.13 106.59 o 0 6 0 283.76 277.25 21.11 o 1 6 0 1.82 -0.44 11.09 o 2 6 0 2739.03 2725.55 46.29 o 3 6 0 2512.69 2495.26 44.61 o 4 6 0 1002.89 967.20 28.84 o 5 6 0 63.60 44.54 20.34 o 6 6 0 425.28 430.58 39.09 o 7 6 0 149.86 168.71 24.61 o 8 6 0 51.66 122.20 24.02 o 9 6 0 48.34 63.68 28.64 o 10 6 0 4.19 -25.90 35.93 o 1 7 0 86.75 106.86 17.20 o 2 7 0 1809.92 1821.18 38.11 o 3 7 0 1498.76 1548.14 37.35 o 4 7 0 43.54 25.77 17.64 o 5 7 0 52.47 3.43 20.77 o 6 7 0 105.69 139.19 33.45 o 7 7 0 477.50 484.65 30.85 o 8 7 0 88.12 94.96 24.12 o 9 7 0 36.42 13.36 27.79 o 0 8 0 5733.65 6279.95 143.35 o 1 8 0 1262.51 1200.10 38.04 o 2 8 0 8.08 -11.61 19.05 o 3 8 0 71.10 89.90 18.98 o 4 8 0 241.58 296.88 25.96 o 5 8 0 259.26 262.77 26.36 o 6 8 0 328.00 363.27 38.63 o 7 8 0 569.27 542.35 32.10 o 1 9 0 142.82 149.63 23.39 o 2 9 0 17.93 21.89 20.70 o 3 9 0 430.14 365.86 31.06 o 4 9 0 3.72 -15.11 20.31 o 5 9 0 97.96 89.76 23.36 o 6 9 0 83.92 118.70 24.03 o 7 9 0 23.99 -33.64 22.42 o 0 10 0 54.34 51.97 32.28 o 1 10 0 133.14 156.41 35.82 o 2 10 0 326.96 368.78 45.93 o 3 10 0 268.01 261.59 29.94 o 4 10 0 2.24 -15.09 23.73 o 5 10 0 323.42 380.61 33.28 o 6 10 0 180.00 177.52 25.53 o 1 11 0 0.23 8.15 21.86 o 2 11 0 0.81 -35.36 23.57 o 3 11 0 724.86 765.06 41.49 o 4 11 0 53.98 49.91 25.80 o 2 0 1 318.27 319.17 12.29 o 3 0 1 692.90 627.32 17.66 o 4 0 1 1063.85 1022.22 27.00 o 5 0 1 63.54 76.90 15.90 o 6 0 1 0.57 26.85 16.36 o 7 0 1 78.08 86.85 15.54 o 8 0 1 6.15 -2.28 15.96 o 9 0 1 43.37 57.92 17.73 o 10 0 1 33.62 45.76 34.93 o 11 0 1 1.67 -47.98 32.06 o -11 1 1 44.96 50.57 35.36 o -10 1 1 1488.79 1490.65 53.16 o -9 1 1 26.00 13.73 18.05 o -8 1 1 193.51 202.38 19.08 o -7 1 1 77.47 53.08 15.34 o -6 1 1 1270.47 1136.00 27.67 o -5 1 1 2866.15 3043.62 44.62 o -4 1 1 653.91 689.11 20.32 o -3 1 1 8795.43 8261.49 93.72 o -2 1 1 4305.69 4108.67 49.01 o -1 1 1 886.41 554.38 21.84 o 1 1 1 893.10 602.27 26.84 o 2 1 1 4288.23 4117.94 54.37 o 3 1 1 8773.95 8293.39 97.16 o 4 1 1 653.32 674.34 21.90 o 5 1 1 2865.05 3001.55 44.64 o 6 1 1 1270.84 1119.39 26.83 o 7 1 1 78.09 65.08 15.88 o 8 1 1 194.54 244.22 21.41 o 9 1 1 26.79 16.80 19.40 o 10 1 1 1488.47 1511.89 84.09 o 11 1 1 45.50 38.73 34.45 o -11 2 1 282.69 279.72 36.75 o -10 2 1 912.57 889.06 43.74 o -9 2 1 130.37 118.88 22.88 o -8 2 1 1360.37 1306.87 36.31 o -7 2 1 194.82 229.30 19.46 o -6 2 1 23.61 -8.33 13.21 o -5 2 1 3674.23 3580.93 50.16 o -4 2 1 1247.57 1293.23 25.27 o -3 2 1 5246.60 4835.77 66.82 o -2 2 1 5806.90 5165.96 60.91 o -1 2 1 1011.45 825.19 27.36 o 1 2 1 1002.14 898.40 21.61 o 2 2 1 5817.15 5308.81 61.42 o 3 2 1 5242.25 4853.87 59.41 o 4 2 1 1256.67 1364.72 31.08 o 5 2 1 3670.09 3551.63 50.29 o 6 2 1 23.98 36.60 13.90 o 7 2 1 195.60 206.80 17.77 o 8 2 1 1362.25 1283.76 39.11 o 9 2 1 132.26 111.87 23.83 o 10 2 1 916.90 787.74 46.25 o 11 2 1 282.40 246.26 41.67 o -11 3 1 213.22 253.66 40.79 o -10 3 1 249.47 269.60 33.39 o -9 3 1 964.24 960.01 38.82 o -8 3 1 941.16 910.78 37.67 o -7 3 1 216.18 253.75 20.92 o -6 3 1 464.29 467.10 32.33 o -5 3 1 225.79 183.78 18.65 o -4 3 1 509.43 549.22 19.14 o -3 3 1 65.09 55.62 14.44 o -2 3 1 1693.07 1606.42 24.04 o -1 3 1 635.03 592.55 23.98 o 0 3 1 4301.02 4521.98 53.51 o 1 3 1 629.48 594.77 16.55 o 2 3 1 1692.54 1675.77 28.26 o 3 3 1 65.84 87.21 13.75 o 4 3 1 509.73 600.85 20.07 o 5 3 1 226.85 216.21 15.99 o 6 3 1 465.61 441.72 19.71 o 7 3 1 213.39 256.50 19.03 o 8 3 1 940.76 952.51 32.13 o 9 3 1 970.42 1023.65 34.23 o 10 3 1 247.76 316.38 33.90 o 11 3 1 213.78 191.73 53.84 o -10 4 1 509.08 501.00 82.78 o -9 4 1 43.16 77.62 26.97 o -8 4 1 112.55 178.18 21.36 o -7 4 1 1197.32 1176.87 33.09 o -6 4 1 2347.83 2366.43 39.72 o -5 4 1 484.27 581.02 31.91 o -4 4 1 1721.80 1728.53 40.93 o -3 4 1 6339.53 6369.39 77.61 o -2 4 1 4.00 6.69 18.50 o -1 4 1 12037.62 13270.67 161.00 o 0 4 1 16.22 1.80 16.37 o 1 4 1 12012.01 13152.04 145.53 o 2 4 1 4.05 7.78 13.33 o 3 4 1 6348.56 6297.84 83.40 o 4 4 1 1720.18 1738.65 31.00 o 5 4 1 479.02 515.81 19.58 o 6 4 1 2351.73 2419.00 40.19 o 7 4 1 1188.24 1171.27 33.41 o 8 4 1 112.36 141.13 21.19 o 9 4 1 44.99 46.94 21.92 o 10 4 1 509.22 516.71 69.64 o -10 5 1 529.44 641.32 53.48 o -9 5 1 4.85 -27.02 22.78 o -8 5 1 20.74 39.14 21.52 o -7 5 1 515.79 580.23 34.10 o -6 5 1 179.01 197.16 22.22 o -5 5 1 696.83 826.59 22.11 o -4 5 1 111.64 114.60 16.77 o -3 5 1 11.51 15.44 14.89 o -2 5 1 610.43 807.71 25.13 o -1 5 1 653.70 710.47 19.40 o 0 5 1 813.17 946.66 22.85 o 1 5 1 653.36 727.53 20.02 o 2 5 1 611.30 780.92 20.98 o 3 5 1 12.01 16.63 13.24 o 4 5 1 111.70 102.86 15.20 o 5 5 1 696.25 804.41 25.93 o 6 5 1 179.16 189.55 21.52 o 7 5 1 516.79 558.29 33.39 o 8 5 1 21.01 59.51 24.84 o 9 5 1 4.69 -13.30 24.37 o 10 5 1 529.12 686.54 77.19 o -10 6 1 81.06 97.34 39.25 o -9 6 1 1.08 -13.83 30.41 o -8 6 1 1476.95 1563.71 45.22 o -7 6 1 1446.99 1410.76 43.05 o -6 6 1 1700.58 1582.87 43.86 o -5 6 1 53.06 62.92 20.49 o -4 6 1 1615.38 1587.93 37.75 o -3 6 1 6344.75 6734.96 92.38 o -2 6 1 4909.52 5235.20 74.16 o -1 6 1 538.52 599.00 18.13 o 0 6 1 801.19 872.28 21.41 o 1 6 1 538.65 600.38 21.25 o 2 6 1 4915.60 5251.79 66.31 o 3 6 1 6340.97 6754.91 92.67 o 4 6 1 1616.73 1642.19 40.77 o 5 6 1 52.77 53.71 20.01 o 6 6 1 1701.94 1644.12 63.60 o 7 6 1 1446.11 1439.20 48.17 o 8 6 1 1470.30 1400.65 50.28 o 9 6 1 1.09 -12.31 21.93 o 10 6 1 80.54 51.78 38.45 o -9 7 1 94.44 40.10 28.93 o -8 7 1 72.95 49.66 23.02 o -7 7 1 493.44 505.78 44.63 o -6 7 1 31.34 8.82 26.29 o -5 7 1 232.18 226.94 24.64 o -4 7 1 240.13 215.04 23.94 o -3 7 1 387.85 353.73 22.11 o -2 7 1 1649.95 1630.76 36.18 o -1 7 1 42.38 57.49 16.16 o 0 7 1 157.16 183.65 14.59 o 1 7 1 42.52 59.95 16.36 o 2 7 1 1657.66 1691.58 37.45 o 3 7 1 387.17 395.36 22.86 o 4 7 1 242.28 239.79 21.05 o 5 7 1 231.22 259.39 33.03 o 6 7 1 31.03 27.60 21.86 o 7 7 1 495.61 527.93 48.14 o 8 7 1 72.21 79.09 23.66 o 9 7 1 93.35 124.45 25.63 o -8 8 1 781.58 757.93 39.37 o -7 8 1 108.13 110.40 37.13 o -6 8 1 207.03 194.83 48.00 o -5 8 1 680.26 664.26 32.83 o -4 8 1 76.82 45.89 21.08 o -3 8 1 311.35 339.66 23.28 o -2 8 1 219.79 228.63 22.65 o -1 8 1 547.24 593.41 25.25 o 0 8 1 621.86 635.98 29.79 o 1 8 1 544.60 636.80 29.56 o 2 8 1 217.84 242.43 28.08 o 3 8 1 312.73 324.15 23.02 o 4 8 1 79.07 81.78 27.05 o 5 8 1 679.64 690.54 32.39 o 6 8 1 208.92 214.23 25.59 o 7 8 1 108.08 92.13 26.85 o 8 8 1 780.17 769.52 37.09 o -7 9 1 189.21 236.09 27.23 o -6 9 1 38.81 27.02 21.86 o -5 9 1 1724.68 1740.78 57.19 o -4 9 1 47.57 11.88 21.16 o -3 9 1 859.96 920.96 41.86 o -2 9 1 1255.54 1314.83 46.40 o -1 9 1 534.36 469.68 28.61 o 0 9 1 21.89 -11.14 20.73 o 1 9 1 530.42 546.07 48.85 o 2 9 1 1257.02 1353.58 41.83 o 3 9 1 862.64 847.27 34.98 o 4 9 1 47.88 25.51 20.70 o 5 9 1 1728.31 1884.73 69.35 o 6 9 1 37.78 24.61 22.71 o 7 9 1 187.98 182.32 25.65 o -6 10 1 6.51 -31.68 21.12 o -5 10 1 406.01 404.96 41.26 o -4 10 1 564.06 562.83 36.95 o -3 10 1 145.31 157.44 27.90 o -2 10 1 9.65 -24.83 23.24 o -1 10 1 456.50 454.40 29.68 o 0 10 1 53.03 26.90 22.51 o 1 10 1 456.37 477.48 30.12 o 2 10 1 9.69 20.26 22.52 o 3 10 1 145.21 93.44 27.50 o 4 10 1 563.52 604.84 39.58 o 5 10 1 406.97 428.58 49.85 o 6 10 1 6.45 -12.25 24.09 o -4 11 1 133.63 145.91 28.42 o -3 11 1 1206.76 1245.78 92.25 o -2 11 1 6.35 -6.14 24.18 o -1 11 1 102.83 63.26 37.58 o 0 11 1 4.40 -10.40 22.93 o 1 11 1 102.38 129.32 24.49 o 2 11 1 6.40 -34.66 37.78 o 3 11 1 1207.17 1230.41 60.89 o 4 11 1 133.70 98.23 27.13 o 1 0 2 5.47 6.96 8.05 o 2 0 2 628.27 684.20 16.51 o 3 0 2 51.86 128.49 17.81 o 4 0 2 5680.38 5705.61 69.86 o 5 0 2 631.62 590.52 20.88 o 6 0 2 2143.00 2146.65 39.93 o 7 0 2 378.85 350.87 19.24 o 8 0 2 107.00 101.70 17.94 o 9 0 2 48.90 29.48 27.33 o 10 0 2 774.56 817.62 64.89 o 11 0 2 4.22 -0.98 42.99 o -11 1 2 10.09 9.31 34.52 o -10 1 2 574.28 527.06 39.88 o -9 1 2 135.11 171.99 21.66 o -8 1 2 2254.29 2438.38 40.68 o -7 1 2 680.48 717.07 24.13 o -6 1 2 1913.59 1980.46 35.00 o -5 1 2 929.58 965.88 25.18 o -4 1 2 2029.97 1959.18 32.70 o -3 1 2 47.62 113.05 11.63 o -2 1 2 2836.07 2521.04 51.36 o -1 1 2 5628.14 5000.80 76.13 o 0 1 2 3348.14 3473.09 97.09 o 1 1 2 5623.80 5222.38 70.54 o 2 1 2 2828.66 2622.29 41.74 o 3 1 2 48.59 60.38 11.45 o 4 1 2 2028.93 2001.33 33.40 o 5 1 2 929.28 1046.50 25.96 o 6 1 2 1906.92 1972.70 35.27 o 7 1 2 678.70 734.05 26.28 o 8 1 2 2255.40 2378.83 46.94 o 9 1 2 134.82 162.72 20.00 o 10 1 2 575.45 510.14 42.77 o 11 1 2 9.81 -35.46 31.41 o -11 2 2 705.82 677.03 41.71 o -10 2 2 833.13 879.99 44.55 o -9 2 2 386.41 443.35 25.64 o -8 2 2 1218.47 1231.03 34.83 o -7 2 2 42.26 30.84 15.75 o -6 2 2 841.86 890.60 24.21 o -5 2 2 3006.46 2915.58 42.93 o -4 2 2 3963.25 3854.45 47.50 o -3 2 2 5909.46 5404.52 64.64 o -2 2 2 1715.76 1474.97 23.08 o -1 2 2 1625.75 1417.97 22.71 o 0 2 2 186.28 222.65 20.41 o 1 2 2 1627.32 1460.79 24.31 o 2 2 2 1710.87 1546.38 37.47 o 3 2 2 5917.40 5516.52 72.30 o 4 2 2 3952.79 3889.17 59.19 o 5 2 2 3016.59 2867.62 80.14 o 6 2 2 836.42 869.59 26.09 o 7 2 2 40.28 38.68 15.81 o 8 2 2 1223.51 1166.70 31.43 o 9 2 2 385.58 353.92 28.06 o 10 2 2 831.59 832.97 43.51 o 11 2 2 700.65 720.70 51.79 o -11 3 2 395.72 439.03 47.13 o -10 3 2 570.58 638.05 50.86 o -9 3 2 392.53 382.67 43.10 o -8 3 2 395.40 389.07 24.33 o -7 3 2 109.91 106.38 18.76 o -6 3 2 1289.64 1233.34 27.76 o -5 3 2 542.02 570.37 19.38 o -4 3 2 355.08 331.94 16.61 o -3 3 2 620.98 573.39 17.90 o -2 3 2 9174.39 9291.54 134.50 o -1 3 2 404.37 424.28 14.20 o 0 3 2 1692.81 1547.34 25.58 o 1 3 2 395.95 439.56 17.98 o 2 3 2 9174.69 9333.48 114.76 o 3 3 2 620.84 560.37 26.36 o 4 3 2 355.13 397.86 17.95 o 5 3 2 540.03 553.30 20.12 o 6 3 2 1287.00 1263.92 29.10 o 7 3 2 110.82 127.95 17.63 o 8 3 2 395.29 408.59 24.46 o 9 3 2 394.85 391.94 25.54 o 10 3 2 572.26 568.89 37.56 o 11 3 2 394.38 334.97 62.07 o -10 4 2 27.20 16.25 46.22 o -9 4 2 541.35 554.41 37.39 o -8 4 2 1753.80 1804.29 46.24 o -7 4 2 746.97 766.29 32.45 o -6 4 2 1223.88 1292.73 32.46 o -5 4 2 141.40 156.06 14.61 o -4 4 2 188.77 204.36 13.81 o -3 4 2 314.41 312.32 21.13 o -2 4 2 926.46 910.37 25.05 o -1 4 2 881.02 763.86 23.77 o 0 4 2 102.97 77.30 12.10 o 1 4 2 882.85 810.14 19.96 o 2 4 2 927.20 899.32 24.28 o 3 4 2 312.61 282.66 17.26 o 4 4 2 188.50 194.67 16.56 o 5 4 2 145.01 180.01 16.75 o 6 4 2 1225.15 1243.22 33.63 o 7 4 2 751.36 770.76 28.88 o 8 4 2 1752.80 1686.04 45.88 o 9 4 2 540.18 522.14 35.70 o 10 4 2 27.57 39.50 62.36 o -10 5 2 3.92 0.26 28.56 o -9 5 2 141.87 120.62 30.31 o -8 5 2 783.56 831.08 32.21 o -7 5 2 399.20 427.10 25.48 o -6 5 2 57.60 91.77 19.25 o -5 5 2 2921.87 2992.90 51.71 o -4 5 2 326.51 308.53 18.27 o -3 5 2 2622.32 2715.68 41.68 o -2 5 2 13335.69 15584.52 188.86 o -1 5 2 1410.72 1572.23 32.65 o 0 5 2 87.08 97.68 13.43 o 1 5 2 1408.42 1435.17 27.34 o 2 5 2 13346.36 15261.56 170.90 o 3 5 2 2627.77 2753.29 44.21 o 4 5 2 327.31 345.76 20.12 o 5 5 2 2920.56 2855.80 66.83 o 6 5 2 58.54 82.41 27.70 o 7 5 2 399.47 391.45 36.18 o 8 5 2 782.76 840.95 41.34 o 9 5 2 144.82 145.18 28.11 o 10 5 2 4.39 -21.50 32.45 o -10 6 2 149.83 121.78 42.32 o -9 6 2 34.28 -3.63 43.81 o -8 6 2 767.41 788.00 36.70 o -7 6 2 261.54 276.50 23.35 o -6 6 2 91.14 87.59 20.74 o -5 6 2 346.15 410.31 29.73 o -4 6 2 412.01 453.01 22.60 o -3 6 2 295.42 362.63 27.89 o -2 6 2 2781.57 2872.02 48.01 o -1 6 2 128.11 127.97 16.13 o 0 6 2 9.40 11.71 12.43 o 1 6 2 126.84 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