#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/85/2018568.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_2018568_Fobs loop_ _publ_author_name 'Arlin, Jean-Baptiste' 'Kennedy, Alan R.' _publ_section_title ; Alkaline earth metal salts of 1-naphthoic acid ; _journal_coeditor_code FN3109 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m213 _journal_page_last m218 _journal_volume 68 _journal_year 2012 _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 94.520 _cell_angle_gamma 90.000 _cell_length_a 21.2740 _cell_length_b 11.3397 _cell_length_c 7.9619 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file fn3109SrNPHsup4.hkl _[local]_cod_data_source_block SrNPH #BEGIN Tags that were not found in dictionaries: _shelx_title ' srnap 123K colourless cut frag 0.2 0.2 0.1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 293.37 _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 7388.43 7857.09 163.47 o 6 0 0 11079.04 10694.55 190.95 o 8 0 0 1073.43 1225.31 47.21 o 10 0 0 9147.48 8494.76 200.81 o 12 0 0 33043.85 32027.29 691.22 o 14 0 0 14976.97 13418.57 311.44 o 16 0 0 3838.35 3296.86 202.22 o 18 0 0 1023.82 843.42 83.14 o 20 0 0 3663.06 3632.26 212.79 o 22 0 0 2114.82 2131.44 193.77 o 24 0 0 4338.96 4565.87 226.88 o 26 0 0 2009.75 2511.23 202.22 o 28 0 0 1912.09 2154.69 319.19 o 3 1 0 49350.30 50214.68 733.50 o 5 1 0 11839.02 11359.08 402.68 o 7 1 0 241.59 209.16 27.25 o 9 1 0 12945.40 13763.79 452.71 o 11 1 0 4476.17 4340.45 130.17 o 13 1 0 7493.74 7070.34 246.97 o 15 1 0 6380.71 6597.62 207.06 o 17 1 0 3808.92 3842.97 270.57 o 19 1 0 4247.96 4306.48 344.55 o 21 1 0 1167.21 1497.19 118.77 o 23 1 0 4814.49 5376.16 369.22 o 25 1 0 2736.80 2565.62 244.15 o 27 1 0 1373.71 1260.52 151.56 o 0 2 0 3778.06 3900.11 333.63 o 2 2 0 7567.32 7792.32 140.92 o 4 2 0 13091.93 13660.33 206.89 o 6 2 0 21031.04 21310.89 391.76 o 8 2 0 14366.41 14495.13 572.14 o 10 2 0 531.74 458.70 91.95 o 12 2 0 4226.95 4371.95 359.35 o 14 2 0 2250.77 2193.78 88.93 o 16 2 0 5122.39 5274.76 248.02 o 18 2 0 1329.36 1413.35 149.38 o 20 2 0 3645.38 3429.91 110.81 o 22 2 0 4714.50 4809.82 176.84 o 24 2 0 955.37 859.94 202.58 o 26 2 0 461.69 345.19 120.14 o 1 3 0 1688.86 1804.16 71.52 o 3 3 0 7753.18 7610.29 131.76 o 5 3 0 17133.73 18091.33 215.12 o 7 3 0 26334.66 27863.04 434.39 o 9 3 0 2478.02 2371.24 89.84 o 11 3 0 1486.82 1479.05 91.25 o 13 3 0 146.58 191.83 41.19 o 15 3 0 714.05 614.47 76.45 o 17 3 0 5310.03 5184.96 169.81 o 19 3 0 6817.37 7367.43 213.97 o 21 3 0 126.89 56.10 91.60 o 23 3 0 147.87 211.53 104.59 o 25 3 0 29.65 137.27 104.20 o 27 3 0 150.97 108.96 146.20 o 0 4 0 1280.95 1348.22 54.25 o 2 4 0 4598.25 5126.79 93.42 o 4 4 0 1286.69 1306.28 54.96 o 6 4 0 3296.74 3333.26 69.69 o 8 4 0 15540.81 16559.29 366.68 o 10 4 0 1676.71 1691.74 214.55 o 12 4 0 655.50 695.61 67.28 o 14 4 0 36.80 29.47 62.85 o 16 4 0 242.41 170.18 99.00 o 18 4 0 17.44 24.69 84.95 o 20 4 0 2827.08 2791.78 132.68 o 22 4 0 50.57 187.12 116.74 o 24 4 0 15.46 -100.77 98.77 o 26 4 0 7.11 54.32 133.52 o 1 5 0 4801.06 5651.92 189.54 o 3 5 0 615.86 599.44 37.50 o 5 5 0 179.91 154.17 49.40 o 7 5 0 32.57 14.53 39.11 o 9 5 0 245.41 312.29 109.57 o 11 5 0 939.00 870.10 122.95 o 13 5 0 36.47 -58.74 67.06 o 15 5 0 465.62 355.76 84.94 o 17 5 0 308.27 161.39 165.94 o 19 5 0 1784.25 1983.26 252.95 o 21 5 0 24.49 37.49 95.12 o 23 5 0 196.52 297.28 207.86 o 25 5 0 161.20 201.83 165.71 o 0 6 0 395.07 345.83 85.26 o 2 6 0 170.28 308.15 105.69 o 4 6 0 5493.02 5581.17 289.59 o 6 6 0 1873.86 1329.89 148.67 o 8 6 0 131.47 42.19 54.47 o 10 6 0 3235.77 3188.96 572.49 o 12 6 0 2327.37 2546.03 109.65 o 14 6 0 134.76 151.15 133.17 o 16 6 0 261.97 150.15 91.60 o 18 6 0 1473.28 1570.15 135.07 o 20 6 0 1284.06 1422.21 118.24 o 22 6 0 724.77 735.69 147.62 o 24 6 0 45.67 203.15 411.84 o 1 7 0 2598.48 2576.66 81.73 o 3 7 0 3171.48 3198.11 160.30 o 5 7 0 3186.66 2749.96 138.81 o 7 7 0 1397.71 1583.26 153.60 o 9 7 0 1044.22 970.68 68.28 o 11 7 0 413.34 396.24 85.61 o 13 7 0 3771.31 4073.52 173.71 o 15 7 0 1694.12 1622.53 120.08 o 17 7 0 1400.85 1337.36 140.81 o 19 7 0 810.23 996.38 121.96 o 21 7 0 765.96 1043.02 335.39 o 23 7 0 103.14 112.71 105.41 o 0 8 0 2503.38 2243.12 140.08 o 2 8 0 2545.12 2276.47 186.37 o 4 8 0 2882.29 2757.82 122.93 o 6 8 0 5085.29 5625.93 319.19 o 8 8 0 2045.12 2073.05 209.62 o 10 8 0 2380.50 2117.73 112.75 o 12 8 0 5943.31 6607.77 226.50 o 14 8 0 271.17 39.05 186.02 o 16 8 0 2106.69 2092.99 136.28 o 18 8 0 1651.87 1756.40 158.11 o 20 8 0 190.67 67.64 141.92 o 22 8 0 1233.21 1278.79 279.38 o 1 9 0 2010.56 1997.73 179.32 o 3 9 0 3621.35 3613.28 210.68 o 5 9 0 1004.53 1087.26 147.62 o 7 9 0 8587.18 8533.64 222.81 o 9 9 0 4876.66 4761.86 565.80 o 11 9 0 3444.70 3318.08 159.68 o 13 9 0 2027.74 2119.19 241.68 o 15 9 0 2147.33 2473.74 142.20 o 17 9 0 757.30 1068.30 146.77 o 19 9 0 1651.46 1694.84 334.34 o 21 9 0 1341.33 1423.02 229.62 o 0 10 0 1600.48 1513.02 129.30 o 2 10 0 3139.72 3234.74 114.25 o 4 10 0 3749.72 3760.26 292.41 o 6 10 0 2647.40 2509.93 125.07 o 8 10 0 1752.92 1807.87 233.23 o 10 10 0 5588.07 5929.90 204.31 o 12 10 0 3117.78 3274.86 205.39 o 14 10 0 2069.83 2085.14 181.64 o 16 10 0 3692.40 3869.96 265.82 o 18 10 0 474.57 549.75 163.14 o 20 10 0 713.83 909.59 215.26 o 1 11 0 1135.68 1208.40 125.33 o 3 11 0 996.97 1090.72 98.29 o 5 11 0 4640.55 4214.13 303.69 o 7 11 0 6256.76 6919.96 391.06 o 9 11 0 1295.32 1394.33 472.44 o 11 11 0 1352.80 1540.22 175.50 o 13 11 0 2749.37 3246.13 232.93 o 15 11 0 1370.38 1812.92 215.27 o 17 11 0 1007.57 769.37 255.60 o 19 11 0 592.50 705.61 211.16 o 0 12 0 1534.51 1320.81 268.81 o 2 12 0 1993.85 2222.03 238.86 o 4 12 0 1858.99 1702.37 172.63 o 6 12 0 55.14 328.81 218.08 o 8 12 0 2616.54 3073.31 225.05 o 10 12 0 1369.62 1419.91 595.04 o 12 12 0 3012.22 3736.04 330.81 o 14 12 0 251.41 -98.85 203.56 o 16 12 0 847.46 735.99 224.59 o 1 13 0 1850.78 1890.88 145.85 o 3 13 0 532.65 520.23 324.12 o 5 13 0 262.14 184.57 176.27 o 7 13 0 312.90 256.41 169.40 o 9 13 0 444.23 404.17 172.97 o 11 13 0 524.86 271.43 180.37 o 13 13 0 381.93 -88.57 334.34 o 0 14 0 456.68 347.14 246.26 o 2 14 0 104.17 67.53 128.57 o 4 14 0 495.14 441.66 175.22 o 6 14 0 78.26 142.27 181.38 o 8 14 0 57.59 333.07 591.52 o -27 1 1 395.22 292.16 144.95 o -25 1 1 12.90 317.55 102.89 o -23 1 1 88.25 196.59 94.66 o -21 1 1 82.42 -25.34 91.25 o -19 1 1 10.81 -10.99 61.45 o -17 1 1 3846.22 3479.59 114.50 o -15 1 1 1007.69 847.72 51.47 o -13 1 1 1845.81 1445.86 56.42 o -11 1 1 226.05 290.53 32.10 o -9 1 1 4193.19 4412.09 168.40 o -7 1 1 15.46 10.07 26.17 o -5 1 1 648.51 662.44 59.89 o -3 1 1 1505.94 1495.93 89.84 o -1 1 1 12265.88 11487.75 874.07 o 1 1 1 6981.47 7052.14 181.79 o 3 1 1 14193.65 15527.94 162.67 o 5 1 1 6105.14 5726.34 80.71 o 7 1 1 5482.21 5474.53 95.42 o 9 1 1 3144.26 3272.91 74.73 o 11 1 1 311.40 287.64 43.67 o 13 1 1 1217.19 1452.64 76.97 o 15 1 1 201.60 262.09 67.06 o 17 1 1 513.83 526.53 77.60 o 19 1 1 146.73 192.10 69.98 o 21 1 1 1817.36 1814.75 366.04 o 23 1 1 233.63 265.22 110.95 o 25 1 1 12.08 11.67 116.77 o 27 1 1 38.82 131.45 102.05 o -26 2 1 20.40 106.30 127.34 o -24 2 1 54.63 85.61 97.52 o -22 2 1 714.84 503.87 102.55 o -20 2 1 1456.24 1067.29 93.62 o -18 2 1 7299.98 7805.10 327.29 o -16 2 1 2698.43 2585.95 229.00 o -14 2 1 3291.65 3342.41 233.23 o -12 2 1 2613.21 2600.88 166.29 o -10 2 1 165.72 170.96 28.67 o -8 2 1 3709.05 3714.60 164.53 o -6 2 1 8387.47 7748.20 161.71 o -4 2 1 11821.43 11839.55 209.62 o -2 2 1 702.75 717.20 35.94 o 0 2 1 8287.77 8607.24 280.79 o 2 2 1 8948.46 9834.61 107.86 o 4 2 1 15199.65 16385.19 354.07 o 6 2 1 20376.30 22843.95 369.57 o 8 2 1 15635.66 16823.20 235.37 o 10 2 1 8275.38 8708.74 165.03 o 12 2 1 77.65 15.01 52.66 o 14 2 1 56.63 11.95 69.32 o 16 2 1 408.94 449.60 65.68 o 18 2 1 1651.72 1729.19 106.65 o 20 2 1 1779.81 1737.67 104.29 o 22 2 1 635.24 1033.99 252.95 o 24 2 1 896.85 662.77 138.51 o 26 2 1 391.88 404.92 161.00 o -27 3 1 272.76 121.19 159.28 o -25 3 1 174.95 403.64 135.43 o -23 3 1 1296.50 1513.81 128.59 o -21 3 1 1401.19 1397.27 97.31 o -19 3 1 8308.43 8410.54 227.80 o -17 3 1 447.78 437.23 90.43 o -15 3 1 7133.86 6879.54 372.03 o -13 3 1 2535.22 2175.01 161.71 o -11 3 1 7648.04 7089.12 573.20 o -9 3 1 15945.10 15321.71 1341.93 o -7 3 1 2935.91 2433.82 78.56 o -5 3 1 3835.83 3587.23 72.35 o -3 3 1 457.23 494.64 19.74 o -1 3 1 389.82 443.88 25.16 o 1 3 1 15331.95 15177.35 173.72 o 3 3 1 8730.95 8599.20 114.99 o 5 3 1 48092.13 51649.62 780.00 o 7 3 1 17313.89 18988.58 216.70 o 9 3 1 6429.20 6848.01 208.92 o 11 3 1 777.57 686.19 56.77 o 13 3 1 355.80 336.70 67.44 o 15 3 1 2156.44 2434.16 104.94 o 17 3 1 2322.23 2027.41 135.28 o 19 3 1 6775.21 6896.39 201.87 o 21 3 1 160.95 130.49 124.26 o 23 3 1 2260.72 1895.94 126.54 o 25 3 1 757.86 654.10 145.33 o 27 3 1 887.85 1065.72 144.91 o -26 4 1 962.98 1035.62 132.78 o -24 4 1 1409.42 1604.48 141.56 o -22 4 1 1774.72 1744.35 133.88 o -20 4 1 473.93 706.46 186.02 o -18 4 1 4324.80 4499.79 463.98 o -16 4 1 7337.76 7566.02 359.00 o -14 4 1 5507.24 5258.22 150.35 o -12 4 1 5896.98 5602.92 536.21 o -10 4 1 9844.18 9260.56 166.88 o -8 4 1 3693.55 3301.80 91.25 o -6 4 1 11748.92 12706.97 311.08 o -4 4 1 4808.01 4693.75 85.20 o -2 4 1 991.96 808.75 31.00 o 0 4 1 7733.22 7579.85 122.67 o 2 4 1 18757.70 19606.82 351.95 o 4 4 1 32131.27 33852.13 648.94 o 6 4 1 15580.58 15901.93 208.07 o 8 4 1 8331.31 8350.44 153.60 o 10 4 1 6705.73 5788.04 125.13 o 12 4 1 543.01 661.18 71.56 o 14 4 1 5771.23 6200.92 213.50 o 16 4 1 4346.50 4610.43 417.13 o 18 4 1 1212.20 1109.27 126.83 o 20 4 1 5376.56 5714.88 278.32 o 22 4 1 1460.60 1598.02 133.72 o 24 4 1 1416.96 1282.06 143.76 o 26 4 1 968.87 793.43 129.59 o -25 5 1 1300.13 1420.23 196.59 o -23 5 1 1515.40 1796.53 169.46 o -21 5 1 1951.52 2119.25 150.48 o -19 5 1 3483.00 3482.09 164.24 o -17 5 1 3732.09 3695.57 153.91 o -15 5 1 4809.19 4354.87 383.31 o -13 5 1 5839.36 5413.43 230.41 o -11 5 1 4434.50 4069.82 120.81 o -9 5 1 6680.88 6363.44 201.87 o -7 5 1 10521.10 10995.37 185.39 o -5 5 1 3393.21 3701.31 255.77 o -3 5 1 17916.09 18955.79 318.37 o -1 5 1 10208.54 9487.43 528.81 o 1 5 1 24161.37 25202.75 332.93 o 3 5 1 7446.33 7477.87 145.50 o 5 5 1 2634.72 2479.43 158.54 o 7 5 1 2750.28 2601.45 75.55 o 9 5 1 3123.83 2888.16 333.28 o 11 5 1 13453.55 14842.93 368.51 o 13 5 1 18836.46 19425.53 644.72 o 15 5 1 1693.98 1931.34 170.87 o 17 5 1 3158.68 3093.01 485.83 o 19 5 1 104.76 -20.10 102.17 o 21 5 1 1499.95 1587.45 172.63 o 23 5 1 3812.71 3653.95 186.48 o 25 5 1 3240.24 3258.74 219.49 o -24 6 1 1964.17 1816.33 422.41 o -22 6 1 1387.77 1505.07 215.61 o -20 6 1 743.27 691.61 111.75 o -18 6 1 690.65 720.90 193.77 o -16 6 1 3073.19 3147.84 148.75 o -14 6 1 5198.44 5222.52 179.62 o -12 6 1 16539.81 16029.61 316.58 o -10 6 1 1474.48 1633.75 251.19 o -8 6 1 2407.33 2743.73 117.67 o -6 6 1 1905.03 1716.46 69.42 o -4 6 1 10468.86 9304.00 242.74 o -2 6 1 23570.89 24390.52 463.59 o 0 6 1 27341.54 28461.01 374.27 o 2 6 1 1085.31 790.37 63.77 o 4 6 1 2659.49 2747.00 283.61 o 6 6 1 414.52 390.16 49.32 o 8 6 1 8664.65 8462.96 245.41 o 10 6 1 5443.16 5436.95 619.35 o 12 6 1 10171.78 10780.55 566.51 o 14 6 1 1443.82 1371.70 102.56 o 16 6 1 5705.83 6043.06 424.17 o 18 6 1 1887.08 1804.97 130.96 o 20 6 1 2396.29 2327.86 157.83 o 22 6 1 1446.63 1627.13 122.04 o 24 6 1 1106.72 1183.11 129.48 o -23 7 1 2241.04 1936.17 153.70 o -21 7 1 2192.44 2136.67 279.73 o -19 7 1 917.49 938.26 263.17 o -17 7 1 109.36 484.24 124.26 o -15 7 1 2530.41 2397.94 167.78 o -13 7 1 251.78 228.64 99.00 o -11 7 1 9641.73 9062.45 695.10 o -9 7 1 4198.70 4128.24 358.65 o -7 7 1 3028.40 2734.66 323.06 o -5 7 1 2924.29 2873.46 104.65 o -3 7 1 9254.04 8086.54 184.15 o -1 7 1 6703.57 6458.35 250.84 o 1 7 1 9951.16 10028.99 189.17 o 3 7 1 3866.21 3979.32 209.97 o 5 7 1 332.30 399.12 194.47 o 7 7 1 483.44 702.05 85.70 o 9 7 1 3988.48 4439.18 160.82 o 11 7 1 3008.06 3342.28 130.65 o 13 7 1 6931.87 6475.52 245.20 o 15 7 1 4137.90 4275.57 173.46 o 17 7 1 1482.47 1779.33 139.39 o 19 7 1 1044.83 1165.56 138.31 o 21 7 1 1647.64 1960.44 161.96 o 23 7 1 346.19 111.55 344.91 o -22 8 1 437.82 152.09 147.97 o -20 8 1 1665.42 1672.27 412.20 o -18 8 1 523.26 134.28 153.99 o -16 8 1 784.90 767.44 152.34 o -14 8 1 246.86 294.90 93.27 o -12 8 1 96.22 323.38 83.33 o -10 8 1 843.82 935.61 94.57 o -8 8 1 3320.79 3078.44 223.36 o -6 8 1 9839.55 10278.53 239.04 o -4 8 1 3546.31 3779.70 238.86 o -2 8 1 3457.74 3468.08 266.69 o 0 8 1 168.30 251.81 162.76 o 2 8 1 1574.21 1450.27 78.24 o 4 8 1 859.64 934.92 93.98 o 6 8 1 1185.58 1167.16 81.21 o 8 8 1 1521.73 1542.31 107.64 o 10 8 1 745.65 736.78 238.51 o 12 8 1 2759.03 2936.46 137.33 o 14 8 1 706.44 641.57 109.04 o 16 8 1 2234.85 2381.74 162.86 o 18 8 1 751.43 591.12 126.41 o 20 8 1 1374.40 1462.56 172.21 o 22 8 1 335.39 82.14 168.22 o -21 9 1 321.33 244.52 164.59 o -19 9 1 777.63 738.12 185.79 o -17 9 1 10.17 194.47 140.70 o -15 9 1 120.76 -70.44 136.95 o -13 9 1 35.10 147.62 160.25 o -11 9 1 1704.94 1885.71 118.58 o -9 9 1 555.14 515.35 81.27 o -7 9 1 7746.58 8526.68 262.46 o -5 9 1 44.68 120.53 119.08 o -3 9 1 102.27 138.03 56.12 o -1 9 1 15.40 0.41 122.95 o 1 9 1 254.97 87.30 59.54 o 3 9 1 1636.55 1537.83 85.37 o 5 9 1 2395.10 2421.64 136.40 o 7 9 1 579.48 481.95 147.66 o 9 9 1 187.96 217.12 99.45 o 11 9 1 61.84 -20.12 101.67 o 13 9 1 128.29 60.53 119.43 o 15 9 1 383.69 525.77 119.60 o 17 9 1 2216.11 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