#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:21:17 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180779 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/10/2011062.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_2011062_Fobs loop_ _publ_author_name 'Lah, Nina' 'Rep, Gregor' '\O)zinc(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 642 _journal_page_last 643 _journal_volume 56 _journal_year 2000 _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 90.820 _cell_angle_gamma 90.000 _cell_length_a 37.6050 _cell_length_b 7.7797 _cell_length_c 10.3470 _exptl_crystal_F_000 1215.94 _reflns_d_resolution_high 0.7554 _cod_data_source_file sk1361Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' natrijev cinkov heksanoat v c2-c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 390.64 _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 152602.11 157229.67 4772.35 o 4 0 0 37092.01 32549.04 311.19 o 6 0 0 66123.15 66456.04 1412.70 o 8 0 0 5761.20 5032.17 71.82 o 10 0 0 9558.91 8949.23 59.10 o 12 0 0 27.13 3.01 22.43 o 14 0 0 28.26 92.02 26.31 o 16 0 0 93.59 -5.12 27.87 o 18 0 0 5069.63 5539.03 38.89 o 20 0 0 5176.87 4878.88 34.53 o 22 0 0 7818.95 6887.71 48.82 o 24 0 0 8434.76 7927.52 100.31 o 26 0 0 6977.60 6378.97 46.65 o 28 0 0 3948.20 3440.80 35.26 o 30 0 0 5008.00 4182.48 98.40 o 32 0 0 5829.68 5387.67 47.76 o 34 0 0 1530.78 1392.96 53.80 o 36 0 0 1166.23 918.96 52.74 o 38 0 0 393.56 302.58 87.58 o 40 0 0 334.64 315.32 36.36 o 42 0 0 201.85 124.58 91.60 o 44 0 0 248.71 248.51 69.60 o 46 0 0 318.10 296.30 103.11 o 48 0 0 89.28 -32.88 111.43 o 1 1 0 1126.22 1162.57 8.37 o 3 1 0 26.26 51.48 6.64 o 5 1 0 542.27 595.07 18.33 o 7 1 0 1040.03 1151.83 10.93 o 9 1 0 0.11 20.14 16.45 o 11 1 0 1916.41 2052.71 14.46 o 13 1 0 7.40 -1.37 21.40 o 15 1 0 846.10 1048.88 13.96 o 17 1 0 656.04 666.49 13.24 o 19 1 0 2446.21 2424.35 23.44 o 21 1 0 3473.73 3233.46 57.98 o 23 1 0 4357.37 3838.41 35.96 o 25 1 0 2494.12 2189.60 38.29 o 27 1 0 2818.40 2634.87 50.90 o 29 1 0 1568.31 1445.53 27.35 o 31 1 0 569.91 647.34 22.44 o 33 1 0 379.81 407.32 153.33 o 35 1 0 0.24 -26.70 66.16 o 37 1 0 4.98 62.24 62.14 o 39 1 0 17.44 17.97 73.08 o 41 1 0 4.71 -79.35 79.35 o 43 1 0 0.06 54.97 80.77 o 45 1 0 6.22 63.63 81.57 o 47 1 0 10.33 46.91 85.29 o 49 1 0 1.20 -34.72 128.41 o 0 2 0 65660.80 70776.09 717.91 o 2 2 0 6087.98 6352.28 71.48 o 4 2 0 33767.12 35613.43 161.58 o 6 2 0 14210.91 15465.43 79.74 o 8 2 0 22598.59 25901.44 154.57 o 10 2 0 13228.32 13425.86 168.10 o 12 2 0 10379.65 10890.17 122.94 o 14 2 0 8240.89 7768.94 78.77 o 16 2 0 4238.49 4286.76 49.93 o 18 2 0 462.29 435.46 29.40 o 20 2 0 1250.39 1169.96 17.87 o 22 2 0 941.60 906.33 18.17 o 24 2 0 954.71 850.97 35.07 o 26 2 0 1174.78 1246.73 23.83 o 28 2 0 1338.17 1387.16 26.36 o 30 2 0 532.95 568.79 22.37 o 32 2 0 125.54 101.52 68.19 o 34 2 0 586.14 536.37 26.47 o 36 2 0 428.68 368.60 85.73 o 38 2 0 463.13 454.23 67.30 o 40 2 0 292.76 233.88 88.93 o 42 2 0 191.08 243.59 37.14 o 44 2 0 86.97 84.55 85.17 o 46 2 0 54.97 11.57 93.91 o 48 2 0 78.66 43.91 102.79 o 1 3 0 4692.13 4772.16 70.22 o 3 3 0 3994.23 4603.36 31.94 o 5 3 0 6448.57 6969.53 51.45 o 7 3 0 4297.11 4373.48 30.40 o 9 3 0 4378.91 4628.50 68.87 o 11 3 0 1243.39 1320.13 15.18 o 13 3 0 594.54 617.01 12.78 o 15 3 0 1481.18 1660.52 18.51 o 17 3 0 2071.03 1963.47 20.86 o 19 3 0 1309.94 1161.37 18.49 o 21 3 0 1209.75 1214.75 20.15 o 23 3 0 745.01 791.36 48.75 o 25 3 0 741.13 751.67 20.48 o 27 3 0 466.04 417.13 19.04 o 29 3 0 220.89 203.59 25.59 o 31 3 0 3.36 5.47 58.61 o 33 3 0 425.61 372.69 94.61 o 35 3 0 299.26 225.30 25.11 o 37 3 0 229.45 157.68 47.11 o 39 3 0 180.52 145.12 124.73 o 41 3 0 85.14 -1.29 86.28 o 43 3 0 26.43 87.65 86.68 o 45 3 0 8.81 174.37 85.81 o 47 3 0 3.80 99.62 94.63 o 0 4 0 19570.68 19693.85 168.62 o 2 4 0 7262.86 8169.10 55.31 o 4 4 0 3142.38 3619.42 46.48 o 6 4 0 6137.97 6107.03 64.10 o 8 4 0 7652.72 7724.82 94.91 o 10 4 0 10445.49 10697.30 79.84 o 12 4 0 13051.53 13587.52 99.54 o 14 4 0 10904.46 11819.53 83.80 o 16 4 0 10290.47 10679.45 77.41 o 18 4 0 8644.80 9075.62 66.94 o 20 4 0 3330.76 3408.23 30.80 o 22 4 0 1057.49 1082.42 21.72 o 24 4 0 314.38 347.68 79.14 o 26 4 0 129.65 124.40 53.68 o 28 4 0 197.64 127.77 62.91 o 30 4 0 507.31 464.51 23.09 o 32 4 0 749.95 801.11 30.21 o 34 4 0 694.52 731.41 30.09 o 36 4 0 719.93 714.32 32.05 o 38 4 0 609.89 539.10 34.12 o 40 4 0 532.47 554.13 34.89 o 42 4 0 442.90 437.75 49.38 o 44 4 0 235.16 117.34 107.38 o 1 5 0 313.29 298.25 12.53 o 3 5 0 120.59 125.34 39.46 o 5 5 0 2.01 20.95 57.81 o 7 5 0 58.76 44.71 36.32 o 9 5 0 37.50 63.76 38.17 o 11 5 0 43.94 74.24 39.87 o 13 5 0 85.85 5.02 71.33 o 15 5 0 38.98 94.12 44.78 o 17 5 0 127.18 140.88 19.63 o 19 5 0 21.28 -9.96 52.22 o 21 5 0 5.48 -77.78 77.78 o 23 5 0 0.30 92.06 50.61 o 25 5 0 0.64 -55.88 55.88 o 27 5 0 13.61 -12.02 61.09 o 29 5 0 121.91 129.48 73.12 o 31 5 0 36.76 -18.88 113.00 o 33 5 0 4.32 -51.33 71.48 o 35 5 0 26.94 16.70 81.38 o 37 5 0 49.30 29.84 81.87 o 39 5 0 48.25 12.79 91.20 o 41 5 0 8.39 -12.66 105.21 o 43 5 0 0.87 -44.57 106.44 o 0 6 0 2059.74 2248.08 37.20 o 2 6 0 2630.05 2752.96 28.41 o 4 6 0 2851.37 2910.99 53.94 o 6 6 0 2046.98 2152.16 66.83 o 8 6 0 1201.64 1239.53 27.70 o 10 6 0 340.17 380.81 17.59 o 12 6 0 16.55 10.33 49.47 o 14 6 0 65.51 49.12 124.03 o 16 6 0 308.25 342.64 18.72 o 18 6 0 285.58 330.94 52.64 o 20 6 0 9.13 41.85 54.26 o 22 6 0 185.10 222.31 60.06 o 24 6 0 424.09 458.19 46.33 o 26 6 0 466.91 443.97 25.57 o 28 6 0 351.01 306.34 34.05 o 30 6 0 229.42 49.48 132.13 o 32 6 0 170.08 93.98 86.81 o 34 6 0 108.84 110.13 37.42 o 36 6 0 62.90 144.35 91.80 o 38 6 0 40.52 75.91 98.71 o 40 6 0 13.76 29.42 97.59 o 1 7 0 1103.55 1154.06 24.89 o 3 7 0 1151.23 1093.26 32.03 o 5 7 0 1112.73 1021.35 24.96 o 7 7 0 863.63 811.91 40.84 o 9 7 0 337.18 364.38 19.41 o 11 7 0 10.58 -19.14 56.61 o 13 7 0 7.06 -64.96 64.96 o 15 7 0 6.13 49.67 58.94 o 17 7 0 25.08 45.99 62.75 o 19 7 0 6.71 74.14 62.34 o 21 7 0 3.12 7.84 68.45 o 23 7 0 4.57 -2.06 167.96 o 25 7 0 3.83 31.00 70.33 o 27 7 0 1.51 34.50 73.77 o 29 7 0 0.49 -82.00 85.02 o 31 7 0 2.08 64.71 80.88 o 33 7 0 12.87 102.53 82.58 o 35 7 0 44.85 134.65 88.07 o 0 8 0 1248.78 1307.95 44.06 o 2 8 0 1167.94 1144.25 30.94 o 4 8 0 895.66 888.71 33.57 o 6 8 0 513.91 510.47 49.88 o 8 8 0 269.96 264.93 108.32 o 10 8 0 228.51 183.56 80.38 o 12 8 0 309.18 135.62 75.24 o 14 8 0 479.15 428.31 61.07 o 16 8 0 689.68 758.66 94.02 o 18 8 0 705.13 769.77 79.47 o 20 8 0 497.55 531.17 87.43 o 22 8 0 330.31 238.83 94.39 o 24 8 0 275.39 275.23 92.74 o 26 8 0 262.68 245.36 96.53 o 28 8 0 237.58 210.88 120.05 o 30 8 0 184.32 188.51 94.69 o 1 9 0 2.55 50.65 135.46 o 3 9 0 6.92 -5.63 76.83 o 5 9 0 19.36 -64.49 80.87 o 7 9 0 34.30 24.71 78.86 o 9 9 0 27.71 79.80 74.95 o 11 9 0 11.21 -81.75 81.75 o 13 9 0 12.87 69.74 78.70 o 15 9 0 41.27 175.30 81.13 o 17 9 0 71.65 167.24 85.99 o 19 9 0 68.06 75.11 91.05 o 21 9 0 46.57 6.37 95.80 o 23 9 0 22.23 188.67 91.63 o 0 10 0 11.48 0.00 122.56 o 2 10 0 16.12 14.41 92.07 o 4 10 0 39.24 72.18 90.08 o 6 10 0 97.41 48.02 97.89 o 8 10 0 166.71 55.11 96.76 o 10 10 0 186.28 245.70 31.70 o -49 1 1 65.54 55.58 96.26 o -47 1 1 54.70 60.13 90.12 o -45 1 1 71.44 8.70 90.06 o -43 1 1 155.94 22.09 89.96 o -41 1 1 142.61 -85.08 85.08 o -39 1 1 174.87 141.52 80.11 o -37 1 1 129.25 78.21 66.63 o -35 1 1 171.69 132.80 50.50 o -33 1 1 54.31 -18.94 108.75 o -31 1 1 153.79 115.84 24.31 o -29 1 1 730.35 701.03 21.45 o -27 1 1 278.57 271.41 83.10 o -25 1 1 516.91 454.19 16.66 o -23 1 1 846.14 823.08 18.26 o -21 1 1 1655.27 1525.26 21.10 o -19 1 1 2021.27 1693.05 20.41 o -17 1 1 3697.88 3850.09 73.70 o -15 1 1 9706.06 10108.28 372.64 o -13 1 1 7865.29 7590.27 315.29 o -11 1 1 8790.76 8941.30 616.27 o -9 1 1 11073.41 11516.13 929.67 o -7 1 1 13730.39 14745.24 1536.95 o -5 1 1 19301.60 21931.35 2812.98 o -3 1 1 20516.64 24235.39 3736.84 o -1 1 1 5928.80 6391.94 795.45 o 1 1 1 9062.56 8094.80 1029.24 o 3 1 1 4538.44 6884.57 1026.49 o 5 1 1 1955.20 2116.52 335.26 o 7 1 1 2584.02 2003.02 211.00 o 9 1 1 193.31 140.13 14.74 o 11 1 1 116.66 58.23 22.10 o 13 1 1 4328.54 4257.13 193.09 o 15 1 1 36.51 44.70 26.78 o 17 1 1 3490.39 3326.32 130.71 o 19 1 1 729.54 617.00 14.70 o 21 1 1 1713.99 1777.01 22.40 o 23 1 1 1846.68 1832.99 24.40 o 25 1 1 2887.16 2640.14 71.82 o 27 1 1 2931.31 2646.09 31.83 o 29 1 1 2204.95 1910.18 38.82 o 31 1 1 1646.70 1533.39 47.60 o 33 1 1 822.47 763.99 24.80 o 35 1 1 460.58 401.97 22.59 o 37 1 1 258.55 198.44 73.37 o 39 1 1 161.21 28.84 78.93 o 41 1 1 90.23 97.50 148.98 o 43 1 1 47.91 -57.25 97.50 o 45 1 1 15.35 24.83 84.54 o 47 1 1 26.94 167.54 88.67 o 49 1 1 30.20 -105.04 159.27 o -48 2 1 35.84 -128.61 156.29 o -46 2 1 2.59 94.15 95.25 o -44 2 1 0.16 -86.82 86.82 o -42 2 1 5.77 85.37 115.22 o -40 2 1 0.14 -11.29 72.94 o -38 2 1 2.39 -19.67 72.95 o -36 2 1 42.67 -55.93 89.70 o -34 2 1 63.76 101.95 65.42 o -32 2 1 85.47 150.07 59.54 o -30 2 1 3.54 -9.80 57.13 o -28 2 1 194.11 144.03 52.05 o -26 2 1 1135.16 1082.69 30.19 o -24 2 1 1187.33 1177.70 21.76 o -22 2 1 1681.57 1658.35 24.81 o -20 2 1 1590.00 1622.77 20.67 o -18 2 1 4389.27 3929.84 73.76 o -16 2 1 9001.11 9247.03 334.07 o -14 2 1 863.11 848.87 59.95 o -12 2 1 3239.33 3589.63 182.14 o -10 2 1 2676.54 3053.42 175.62 o -8 2 1 5636.62 6462.55 518.23 o -6 2 1 3660.72 4464.94 433.97 o -4 2 1 5538.67 5672.53 671.19 o -2 2 1 7.63 17.38 17.95 o 0 2 1 3368.43 3418.87 344.64 o 2 2 1 122.21 164.16 16.18 o 4 2 1 12120.63 13609.41 1396.43 o 6 2 1 12378.82 13163.99 1364.46 o 8 2 1 10795.64 11382.49 1001.00 o 10 2 1 6771.95 7258.13 542.77 o 12 2 1 4399.79 5142.97 267.67 o 14 2 1 1535.97 1505.77 77.63 o 16 2 1 500.31 451.91 11.95 o 18 2 1 3.44 21.27 30.90 o 20 2 1 27.39 31.80 58.44 o 22 2 1 69.41 37.30 40.27 o 24 2 1 46.17 39.60 43.57 o 26 2 1 44.10 86.92 51.51 o 28 2 1 135.87 144.52 22.88 o 30 2 1 410.07 384.54 86.46 o 32 2 1 4.24 19.47 57.49 o 34 2 1 21.54 -7.77 61.28 o 36 2 1 6.96 -32.89 91.97 o 38 2 1 0.02 -8.30 148.46 o 40 2 1 0.60 82.54 137.38 o 42 2 1 2.03 -72.55 78.54 o 44 2 1 0.43 102.42 85.75 o 46 2 1 30.06 -77.99 97.65 o 48 2 1 2.56 44.38 94.44 o -47 3 1 76.85 202.43 105.30 o -45 3 1 101.31 43.92 97.01 o -43 3 1 23.31 103.53 87.88 o -41 3 1 40.24 47.88 131.93 o -39 3 1 63.26 -36.22 79.91 o -37 3 1 107.93 67.39 82.90 o -35 3 1 155.27 156.49 76.93 o -33 3 1 581.41 503.09 24.62 o -31 3 1 526.92 532.99 23.88 o -29 3 1 180.84 208.95 28.37 o -27 3 1 1291.94 1220.69 27.75 o -25 3 1 2294.50 2452.21 33.38 o -23 3 1 2836.01 2788.92 29.06 o -21 3 1 3490.00 3487.66 94.81 o -19 3 1 5991.91 5747.45 169.59 o -17 3 1 5277.51 5169.34 125.91 o -15 3 1 3030.34 3332.16 107.08 o -13 3 1 5791.87 6328.07 180.69 o -11 3 1 7078.93 7804.75 219.24 o -9 3 1 8205.62 8798.02 298.35 o -7 3 1 5983.95 6372.38 334.58 o -5 3 1 2828.46 3101.82 227.23 o -3 3 1 1850.56 2127.65 151.70 o -1 3 1 4626.66 4677.21 278.02 o 1 3 1 2053.28 2024.61 126.71 o 3 3 1 1082.94 986.56 53.16 o 5 3 1 1153.62 1096.31 43.76 o 7 3 1 397.64 426.89 9.65 o 9 3 1 975.53 1001.74 41.69 o 11 3 1 3898.14 4061.02 222.14 o 13 3 1 16423.76 17293.38 827.62 o 15 3 1 5640.25 5432.02 206.61 o 17 3 1 1190.63 1305.10 48.17 o 19 3 1 4739.76 4682.57 156.97 o 21 3 1 4486.48 4138.41 145.59 o 23 3 1 3738.10 3755.31 92.99 o 25 3 1 1827.15 1725.03 84.12 o 27 3 1 1018.51 992.11 45.04 o 29 3 1 550.23 592.72 22.57 o 31 3 1 363.60 333.63 20.82 o 33 3 1 439.06 430.49 35.01 o 35 3 1 335.70 340.70 26.60 o 37 3 1 221.89 103.92 83.85 o 39 3 1 108.46 158.87 49.14 o 41 3 1 90.79 114.49 86.42 o 43 3 1 93.91 173.34 91.51 o 45 3 1 104.01 269.14 93.33 o 47 3 1 32.95 129.22 97.32 o -44 4 1 14.94 46.38 103.05 o -42 4 1 4.50 22.70 96.21 o -40 4 1 1.18 -39.65 85.93 o -38 4 1 4.49 -44.33 83.22 o -36 4 1 38.87 -34.70 83.58 o -34 4 1 100.91 151.55 73.90 o -32 4 1 248.18 285.27 54.57 o -30 4 1 221.50 210.31 28.63 o -28 4 1 82.52 61.86 127.98 o -26 4 1 8.38 49.07 52.94 o -24 4 1 14.72 -6.25 51.35 o -22 4 1 19.09 40.44 45.53 o -20 4 1 9.23 105.03 42.33 o -18 4 1 869.20 907.95 32.63 o -16 4 1 2309.88 2444.56 53.06 o -14 4 1 3.60 60.38 39.63 o -12 4 1 473.22 552.10 14.10 o -10 4 1 339.08 332.29 11.93 o -8 4 1 983.95 1018.22 56.32 o -6 4 1 2431.97 2644.12 138.16 o -4 4 1 3856.16 4654.88 138.77 o -2 4 1 4444.63 5091.63 218.26 o 0 4 1 8960.43 9206.45 376.21 o 2 4 1 5066.34 5719.76 242.66 o 4 4 1 540.05 641.05 15.23 o 6 4 1 21.91 34.62 12.38 o 8 4 1 8.70 -32.50 32.50 o 10 4 1 70.77 114.42 17.39 o 12 4 1 252.57 253.46 12.16 o 14 4 1 35.51 -16.52 56.03 o 16 4 1 2.42 17.13 47.14 o 18 4 1 108.73 98.64 17.90 o 20 4 1 214.25 211.87 20.43 o 22 4 1 227.85 193.13 23.84 o 24 4 1 306.69 322.83 17.49 o 26 4 1 233.22 220.03 29.10 o 28 4 1 2.75 81.01 53.89 o 30 4 1 17.73 -44.59 60.58 o 32 4 1 16.80 -42.20 76.56 o 34 4 1 4.39 -69.52 70.00 o 36 4 1 0.07 -79.39 79.39 o 38 4 1 3.88 -28.87 152.52 o 40 4 1 2.43 -59.41 105.33 o 42 4 1 3.26 50.71 148.22 o 44 4 1 1.40 94.28 178.04 o -43 5 1 156.84 269.12 107.51 o -41 5 1 231.49 320.08 106.83 o -39 5 1 230.99 96.04 193.68 o -37 5 1 275.00 206.67 47.39 o -35 5 1 278.47 171.79 41.70 o -33 5 1 161.17 68.95 79.26 o -31 5 1 202.26 134.06 74.01 o -29 5 1 383.64 385.21 26.80 o -27 5 1 210.13 258.18 20.50 o -25 5 1 140.74 109.01 24.89 o -23 5 1 377.60 384.90 69.04 o -21 5 1 772.72 750.47 106.95 o -19 5 1 1149.77 1189.16 158.19 o -17 5 1 3071.40 3191.86 332.23 o -15 5 1 6584.11 6326.81 687.89 o -13 5 1 8238.21 8041.50 695.19 o -11 5 1 8628.83 8994.65 824.93 o -9 5 1 7669.92 8141.03 826.17 o -7 5 1 7242.33 7582.57 517.69 o -5 5 1 7046.32 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