#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/31/2013180.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_2013180_Fobs loop_ _publ_author_name 'Lutz, Martin' 'Bakker, Ruud' _publ_section_title ; Dichlorobis(DL-proline-\kO)zinc(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m18 _journal_page_last m20 _journal_volume 59 _journal_year 2003 _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 104.637 _cell_angle_gamma 90.000 _cell_length_a 18.6705 _cell_length_b 5.9427 _cell_length_c 13.3961 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file ln1157Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m023a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 256.72 _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 2 0 0 24414.25 22206.73 258.61 o 4 0 0 5091.45 5145.55 77.58 o 6 0 0 2229.72 2476.25 39.55 o 8 0 0 3653.56 4292.45 57.81 o 10 0 0 1462.30 1277.37 22.82 o 12 0 0 16537.29 16910.42 258.61 o 14 0 0 9625.70 9699.19 150.60 o 16 0 0 7709.59 8098.71 101.92 o 18 0 0 7860.08 7879.65 130.83 o 20 0 0 513.38 488.92 35.14 o 22 0 0 388.76 407.84 45.94 o 1 1 0 7739.13 7975.04 85.19 o 3 1 0 29851.03 27924.26 273.82 o 5 1 0 4670.80 4605.82 48.68 o 7 1 0 7415.15 7479.12 76.06 o 9 1 0 1742.41 1843.58 19.78 o 11 1 0 3096.34 2917.41 33.47 o 13 1 0 9741.27 9918.86 112.57 o 15 1 0 5341.32 5320.19 59.33 o 17 1 0 3881.56 3782.23 54.76 o 19 1 0 551.60 576.85 28.90 o 21 1 0 458.68 465.65 30.42 o 23 1 0 736.33 612.29 78.19 o 0 2 0 394.52 366.77 7.91 o 2 2 0 1900.04 2222.36 22.82 o 4 2 0 16649.96 16335.85 152.12 o 6 2 0 37720.88 37928.31 349.88 o 8 2 0 9198.26 8930.06 89.75 o 10 2 0 6502.16 6461.26 71.50 o 12 2 0 4129.61 4202.24 56.29 o 14 2 0 206.87 194.11 12.93 o 16 2 0 55.77 49.14 15.82 o 18 2 0 951.31 922.32 30.42 o 20 2 0 2667.83 2730.30 53.24 o 22 2 0 802.05 846.11 41.07 o 1 3 0 953.58 1008.12 12.02 o 3 3 0 988.04 952.59 12.47 o 5 3 0 1457.04 1181.84 15.21 o 7 3 0 11830.33 12071.70 123.22 o 9 3 0 8802.58 9112.15 89.75 o 11 3 0 3022.86 2859.45 33.47 o 13 3 0 16.81 12.02 8.67 o 15 3 0 987.96 934.19 22.82 o 17 3 0 361.52 315.35 19.78 o 19 3 0 1735.11 1694.80 42.59 o 21 3 0 2413.66 2427.12 77.58 o 0 4 0 1658.66 1641.10 27.38 o 2 4 0 601.56 595.26 11.26 o 4 4 0 1534.63 1513.47 21.30 o 6 4 0 1180.61 1122.21 18.25 o 8 4 0 592.28 522.24 11.56 o 10 4 0 108.71 122.46 11.71 o 12 4 0 57.13 73.63 14.15 o 14 4 0 821.96 736.88 27.38 o 16 4 0 1151.28 1156.59 44.12 o 18 4 0 131.08 98.42 29.97 o 20 4 0 287.90 209.47 45.03 o 1 5 0 169.98 179.35 10.19 o 3 5 0 1963.43 1969.69 27.38 o 5 5 0 227.80 241.27 11.26 o 7 5 0 529.68 510.98 14.60 o 9 5 0 7.86 14.60 16.89 o 11 5 0 67.31 72.87 17.19 o 13 5 0 216.77 199.89 22.97 o 15 5 0 1783.96 1884.80 47.16 o 17 5 0 253.66 240.51 65.72 o 0 6 0 649.26 621.88 39.70 o 2 6 0 135.28 142.39 16.89 o 4 6 0 222.62 214.95 16.73 o 6 6 0 1940.79 1812.69 33.47 o 8 6 0 1165.67 1230.52 34.99 o 10 6 0 48.44 20.99 18.41 o 12 6 0 363.86 350.03 38.33 o 14 6 0 36.45 36.81 40.92 o 1 7 0 600.90 603.62 31.95 o 3 7 0 66.79 43.20 26.93 o 5 7 0 413.66 420.16 32.10 o 7 7 0 1164.73 1082.66 39.55 o 9 7 0 154.38 203.54 45.03 o -23 1 1 1395.29 1444.41 41.07 o -21 1 1 91.72 97.97 26.62 o -19 1 1 50.87 30.27 24.95 o -17 1 1 389.53 373.92 15.21 o -15 1 1 194.99 191.67 8.82 o -13 1 1 3343.76 3543.85 47.16 o -11 1 1 907.34 905.13 11.56 o -9 1 1 191.30 101.47 3.65 o -7 1 1 2762.44 2601.15 25.86 o -5 1 1 238.33 191.22 3.50 o -3 1 1 1166.31 1375.80 13.69 o -1 1 1 468.82 423.21 5.17 o 1 1 1 49.57 87.32 2.74 o 3 1 1 306.66 350.34 5.78 o 5 1 1 21063.48 21583.18 197.76 o 7 1 1 11598.71 11833.48 123.22 o 9 1 1 19.86 33.77 4.87 o 11 1 1 2319.31 2527.98 33.47 o 13 1 1 2893.93 2828.88 39.55 o 15 1 1 11.16 5.78 6.08 o 17 1 1 3048.79 2986.78 48.68 o 19 1 1 1966.91 1849.36 57.81 o 21 1 1 758.58 767.92 71.80 o -22 2 1 1275.18 1249.54 38.03 o -20 2 1 284.16 297.40 26.01 o -18 2 1 460.48 483.29 32.10 o -16 2 1 3.44 11.87 9.74 o -14 2 1 1069.63 1013.59 22.82 o -12 2 1 3103.22 3084.59 39.55 o -10 2 1 12141.61 12204.20 121.70 o -8 2 1 10976.98 11106.79 101.92 o -6 2 1 10117.08 10432.88 95.84 o -4 2 1 1687.08 1749.26 18.25 o -2 2 1 7016.52 7535.55 71.50 o 0 2 1 1985.79 1893.78 22.82 o 2 2 1 13125.11 13128.19 124.74 o 4 2 1 5481.44 5434.74 59.33 o 6 2 1 7156.84 6951.10 74.54 o 8 2 1 6612.65 6472.21 62.37 o 10 2 1 151.52 164.90 7.91 o 12 2 1 318.66 308.96 10.34 o 14 2 1 48.05 47.31 13.39 o 16 2 1 69.36 37.42 15.97 o 18 2 1 2271.94 2223.73 57.81 o 20 2 1 2475.64 2484.93 59.33 o 22 2 1 522.97 589.17 41.23 o -21 3 1 233.94 245.53 52.79 o -19 3 1 2754.07 2736.54 53.24 o -17 3 1 841.18 904.37 27.38 o -15 3 1 13.02 9.43 8.67 o -13 3 1 2393.98 2301.16 30.42 o -11 3 1 4702.34 4646.59 48.68 o -9 3 1 1190.74 1130.58 18.25 o -7 3 1 4735.04 4722.96 51.72 o -5 3 1 15896.74 16350.61 152.12 o -3 3 1 2780.99 2611.80 25.86 o -1 3 1 1956.69 1749.26 21.30 o 1 3 1 4037.73 4056.81 42.59 o 3 3 1 122.48 158.97 7.91 o 5 3 1 5943.51 6259.24 60.85 o 7 3 1 6498.31 6626.92 76.06 o 9 3 1 379.20 373.61 8.21 o 11 3 1 6645.02 6629.36 73.02 o 13 3 1 6456.57 6413.50 71.50 o 15 3 1 469.46 436.90 16.73 o 17 3 1 132.75 118.50 23.27 o 19 3 1 562.11 531.97 31.95 o 21 3 1 196.39 169.92 53.85 o -20 4 1 613.55 538.51 48.83 o -18 4 1 2687.32 2732.12 85.19 o -16 4 1 5758.24 5743.24 89.75 o -14 4 1 6312.92 6546.15 85.19 o -12 4 1 3379.14 3464.75 42.59 o -10 4 1 412.87 400.23 10.50 o -8 4 1 252.95 247.96 10.65 o -6 4 1 3118.28 3049.60 39.55 o -4 4 1 8793.13 8736.56 86.71 o -2 4 1 23732.28 23768.42 243.40 o 0 4 1 12612.15 12474.37 135.39 o 2 4 1 1388.62 1315.71 18.25 o 4 4 1 732.28 707.68 14.60 o 6 4 1 627.87 641.35 14.30 o 8 4 1 1163.22 1175.76 21.30 o 10 4 1 2619.30 2481.88 41.07 o 12 4 1 5846.74 5853.53 74.54 o 14 4 1 4753.80 4841.76 65.41 o 16 4 1 2142.33 2163.34 42.59 o 18 4 1 952.47 908.48 36.51 o -17 5 1 5822.41 6219.39 120.18 o -15 5 1 3128.76 3180.89 69.98 o -13 5 1 1372.52 1307.19 34.99 o -11 5 1 970.69 1028.05 28.90 o -9 5 1 417.33 429.75 14.76 o -7 5 1 1036.29 959.44 18.25 o -5 5 1 4333.97 4272.22 51.72 o -3 5 1 1386.04 1375.65 21.30 o -1 5 1 9417.25 9386.43 98.88 o 1 5 1 24136.36 23489.43 243.40 o 3 5 1 637.78 637.55 14.60 o 5 5 1 20.96 7.30 7.45 o 7 5 1 1690.63 1498.10 25.86 o 9 5 1 755.17 798.95 21.30 o 11 5 1 3579.90 3842.47 62.37 o 13 5 1 4561.83 4643.24 63.89 o 15 5 1 1672.54 1688.56 45.64 o 17 5 1 1015.00 1030.94 59.48 o -14 6 1 588.06 558.59 41.23 o -12 6 1 2203.07 2260.24 53.24 o -10 6 1 2831.50 2843.48 66.93 o -8 6 1 4441.44 4550.14 74.54 o -6 6 1 3229.68 3319.32 59.33 o -4 6 1 876.35 923.69 25.86 o -2 6 1 1806.20 1792.61 38.03 o 0 6 1 251.11 257.70 18.25 o 2 6 1 1460.36 1407.59 30.42 o 4 6 1 5589.73 5385.91 73.02 o 6 6 1 2738.29 2761.64 44.12 o 8 6 1 3203.06 3349.13 57.81 o 10 6 1 1463.07 1428.13 41.07 o 12 6 1 597.47 629.79 33.47 o 14 6 1 969.61 999.14 48.68 o -9 7 1 3018.60 2959.09 73.02 o -7 7 1 1894.50 1873.09 53.24 o -5 7 1 2281.61 2355.32 60.85 o -3 7 1 461.89 440.55 30.58 o -1 7 1 32.63 61.15 27.23 o 1 7 1 95.55 34.08 38.03 o 3 7 1 874.15 934.49 39.55 o 5 7 1 6424.01 6800.50 104.96 o 7 7 1 4527.87 4661.35 86.71 o 9 7 1 687.48 588.11 61.15 o -24 0 2 246.46 181.03 45.33 o -22 0 2 343.50 360.23 42.90 o -20 0 2 1064.44 1159.78 44.12 o -18 0 2 16355.96 15957.37 334.82 o -16 0 2 15062.79 15112.18 182.55 o -14 0 2 3958.10 4228.40 54.76 o -12 0 2 24.06 28.14 7.76 o -10 0 2 214.32 222.25 6.54 o -8 0 2 6079.94 5737.61 65.41 o -6 0 2 31141.63 29720.07 319.46 o -4 0 2 40892.47 39558.30 471.58 o -2 0 2 402.52 461.69 5.32 o 0 0 2 27713.36 26496.44 273.82 o 2 0 2 61397.71 54840.25 654.13 o 4 0 2 3600.11 3970.10 44.12 o 6 0 2 2881.48 2958.48 38.03 o 8 0 2 12952.69 13065.21 167.34 o 10 0 2 4959.74 4667.89 69.98 o 12 0 2 13404.94 13584.56 167.34 o 14 0 2 4923.75 5105.39 82.15 o 16 0 2 708.27 713.30 28.90 o 18 0 2 657.76 610.77 31.95 o 20 0 2 755.50 711.78 45.79 o 22 0 2 435.64 418.03 50.66 o -23 1 2 635.54 663.41 36.51 o -21 1 2 2747.62 2739.58 51.72 o -19 1 2 3091.77 2993.93 53.24 o -17 1 2 3491.65 3471.90 56.29 o -15 1 2 2321.24 2284.58 28.90 o -13 1 2 3581.77 3642.73 45.64 o -11 1 2 6531.40 6552.84 60.85 o -9 1 2 161.36 142.08 4.11 o -7 1 2 8409.20 8541.08 74.54 o -5 1 2 27358.95 27103.71 243.40 o -3 1 2 12226.41 11750.42 104.96 o -1 1 2 47059.11 44864.50 425.94 o 1 1 2 2465.49 2511.39 25.86 o 3 1 2 23.53 33.31 2.59 o 5 1 2 5326.70 5407.51 57.81 o 7 1 2 8814.68 8642.55 89.75 o 9 1 2 9177.53 9289.98 109.53 o 11 1 2 7677.59 7694.67 82.15 o 13 1 2 5993.20 5917.73 68.46 o 15 1 2 1829.09 1843.27 30.42 o 17 1 2 672.15 662.04 22.82 o 19 1 2 903.52 947.88 44.12 o 21 1 2 209.24 168.70 32.55 o -22 2 2 1243.38 1259.88 36.51 o -20 2 2 138.91 119.26 24.80 o -18 2 2 1229.12 1151.42 30.42 o -16 2 2 235.09 221.03 12.47 o -14 2 2 421.26 424.42 11.56 o -12 2 2 16845.53 16834.97 167.34 o -10 2 2 15503.22 15711.24 152.12 o -8 2 2 2897.40 2814.12 27.38 o -6 2 2 5522.31 5869.96 56.29 o -4 2 2 7910.66 8267.26 74.54 o -2 2 2 274.37 176.31 5.63 o 0 2 2 6408.19 6715.76 62.37 o 2 2 2 4288.26 4210.30 47.16 o 4 2 2 1690.82 1335.33 14.91 o 6 2 2 24531.41 25398.11 258.61 o 8 2 2 4542.05 4771.33 62.37 o 10 2 2 155.44 126.87 8.37 o 12 2 2 5455.12 5459.38 79.10 o 14 2 2 1623.45 1528.53 25.86 o 16 2 2 403.82 392.02 19.78 o 18 2 2 2089.57 2149.04 54.76 o 20 2 2 2231.24 2258.26 57.81 o -21 3 2 285.69 355.51 68.15 o -19 3 2 43.36 18.10 17.80 o -17 3 2 134.92 131.59 18.41 o -15 3 2 2942.33 2912.54 39.55 o -13 3 2 1418.30 1454.14 18.25 o -11 3 2 4507.64 4543.30 45.64 o -9 3 2 11002.06 10871.00 124.74 o -7 3 2 3659.40 3813.41 39.55 o -5 3 2 240.73 240.51 8.37 o -3 3 2 1062.31 1050.26 12.78 o -1 3 2 207.81 184.98 5.48 o 1 3 2 5194.96 5051.54 50.20 o 3 3 2 35080.08 35996.50 334.67 o 5 3 2 12131.60 12072.16 117.13 o 7 3 2 151.47 91.12 8.67 o 9 3 2 229.50 249.18 8.82 o 11 3 2 378.70 368.14 13.84 o 13 3 2 7.84 7.00 6.85 o 15 3 2 2441.59 2466.82 34.99 o 17 3 2 2592.25 2496.64 44.12 o 19 3 2 2913.37 2907.67 59.33 o -20 4 2 2.42 20.08 20.08 o -18 4 2 120.80 120.63 31.34 o -16 4 2 183.85 154.71 35.75 o -14 4 2 1791.09 1736.03 47.16 o -12 4 2 2145.16 2088.04 36.51 o -10 4 2 316.76 316.72 10.34 o -8 4 2 104.29 132.04 9.74 o -6 4 2 36.20 26.32 6.54 o -4 4 2 39.16 33.16 5.32 o -2 4 2 214.27 206.89 7.91 o 0 4 2 3872.40 3851.29 44.12 o 2 4 2 4023.34 4012.54 45.64 o 4 4 2 594.68 535.47 13.08 o 6 4 2 2139.61 2120.29 28.90 o 8 4 2 506.95 500.94 15.21 o 10 4 2 140.54 88.54 11.41 o 12 4 2 26.65 8.82 9.43 o 14 4 2 76.41 51.72 19.17 o 16 4 2 1638.30 1553.63 38.03 o 18 4 2 1312.44 1284.83 36.51 o -17 5 2 9.49 46.09 33.31 o -15 5 2 167.85 169.46 35.75 o -13 5 2 68.72 63.44 27.23 o -11 5 2 710.18 720.15 21.30 o -9 5 2 4.01 13.69 15.82 o -7 5 2 237.99 242.79 18.25 o -5 5 2 411.05 362.36 12.93 o -3 5 2 3160.24 3092.05 39.55 o -1 5 2 1642.14 1593.94 24.34 o 1 5 2 1059.53 1023.03 19.78 o 3 5 2 687.71 675.43 18.25 o 5 5 2 675.24 672.38 18.25 o 7 5 2 263.26 220.73 21.45 o 9 5 2 2349.49 2427.12 41.07 o 11 5 2 2472.93 2441.87 50.20 o 13 5 2 147.57 144.06 24.64 o 15 5 2 10.69 24.64 22.82 o -14 6 2 448.80 456.82 55.22 o -12 6 2 3213.55 3125.97 71.50 o -10 6 2 568.21 617.31 38.18 o -8 6 2 47.76 29.06 19.02 o -6 6 2 57.13 63.74 25.71 o -4 6 2 1898.28 1871.87 34.99 o -2 6 2 527.94 463.21 38.18 o 0 6 2 1855.86 1815.43 39.55 o 2 6 2 1231.60 1190.82 31.95 o 4 6 2 633.44 618.07 30.42 o 6 6 2 1342.99 1233.11 28.90 o 8 6 2 0.90 19.47 19.62 o 10 6 2 1117.00 1028.20 41.07 o 12 6 2 664.82 589.17 33.47 o -9 7 2 325.58 308.81 36.81 o -7 7 2 701.54 649.56 34.99 o -5 7 2 817.30 888.40 36.51 o -3 7 2 4.22 21.60 18.86 o -1 7 2 65.17 20.23 21.75 o 1 7 2 1006.22 1025.31 41.07 o 3 7 2 156.64 124.44 29.66 o 5 7 2 8.55 27.23 31.19 o 7 7 2 279.92 226.36 32.25 o -23 1 3 162.80 172.81 26.17 o -21 1 3 182.80 146.34 24.64 o -19 1 3 732.14 716.19 28.90 o -17 1 3 201.57 169.62 10.80 o -15 1 3 1229.70 1209.22 15.21 o -13 1 3 7791.32 7961.95 89.75 o -11 1 3 14513.68 14904.23 138.43 o -9 1 3 97.53 78.50 3.19 o -7 1 3 8612.20 9433.74 85.19 o -5 1 3 8881.44 9296.98 80.63 o -3 1 3 8305.97 8921.39 77.58 o -1 1 3 2713.97 2687.86 24.34 o 1 1 3 65904.38 65065.34 654.13 o 3 1 3 18628.64 19499.40 182.55 o 5 1 3 34.96 22.36 3.04 o 7 1 3 387.53 424.57 9.43 o 9 1 3 2458.54 2372.81 31.95 o 11 1 3 3546.21 3645.77 45.64 o 13 1 3 211.34 179.35 15.21 o 15 1 3 1734.58 1668.18 36.51 o 17 1 3 3175.46 3225.15 53.24 o 19 1 3 1677.05 1710.01 42.59 o 21 1 3 74.38 128.39 37.73 o -22 2 3 87.26 72.56 28.90 o -20 2 3 118.70 90.82 20.23 o -18 2 3 21.64 39.10 17.65 o -16 2 3 1814.68 1819.84 44.12 o -14 2 3 5867.63 5856.73 71.50 o -12 2 3 4118.32 4106.86 42.59 o -10 2 3 1521.31 1481.07 16.73 o -8 2 3 465.57 435.83 6.54 o -6 2 3 1625.34 1626.04 16.73 o -4 2 3 15.87 19.17 3.80 o -2 2 3 8.15 4.72 3.04 o 0 2 3 11516.00 11738.10 108.01 o 2 2 3 9831.76 9503.72 88.23 o 4 2 3 9331.78 9874.75 92.79 o 6 2 3 2117.48 2199.54 22.82 o 8 2 3 685.07 734.30 12.93 o 10 2 3 3.88 5.48 5.48 o 12 2 3 752.32 764.87 16.73 o 14 2 3 1782.80 1751.85 33.47 o 16 2 3 2372.06 2349.54 36.51 o 18 2 3 1515.02 1411.85 33.47 o 20 2 3 606.92 589.78 47.31 o -21 3 3 646.64 691.09 62.67 o -19 3 3 1550.84 1542.37 45.64 o -17 3 3 3355.31 3416.22 65.41 o -15 3 3 110.58 87.01 15.06 o -13 3 3 185.27 189.24 8.37 o -11 3 3 5262.82 5271.51 59.33 o -9 3 3 1537.49 1444.86 18.25 o -7 3 3 3830.62 3734.16 45.64 o -5 3 3 15751.35 16183.43 147.56 o -3 3 3 10456.65 10659.39 101.92 o -1 3 3 1236.26 1198.58 15.21 o 1 3 3 1449.30 1476.20 16.73 o 3 3 3 18.05 44.57 5.63 o 5 3 3 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