#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013173.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_2013173_Fobs loop_ _publ_author_name 'Popovi\'c, Zora' 'Pavlovi\'c, Gordana' 'Soldin, \N^3^)dichlorozinc(II) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m4 _journal_page_last m6 _journal_volume 59 _journal_year 2003 _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 91.587 _cell_angle_gamma 90.000 _cell_length_a 10.5620 _cell_length_b 11.4321 _cell_length_c 13.7109 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file jz1531Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZnCl2+L, p21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 271.93 _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 1336.16 1347.44 22.76 o 3 0 0 8620.63 8412.89 43.73 o 4 0 0 6894.28 6507.58 105.09 o 5 0 0 9774.22 8957.31 56.94 o 6 0 0 27538.37 27211.84 199.90 o 7 0 0 3171.63 3002.51 67.67 o 8 0 0 1873.91 1870.31 34.75 o 9 0 0 1164.69 1155.29 31.11 o 10 0 0 1873.27 1801.49 40.50 o 11 0 0 128.89 124.42 18.83 o 12 0 0 210.14 201.80 12.72 o 13 0 0 2035.44 1863.65 69.03 o 14 0 0 78.25 93.37 14.22 o 2 1 0 7.69 7.89 2.99 o 3 1 0 10594.92 10448.86 58.62 o 4 1 0 8221.79 7890.95 51.92 o 5 1 0 6.84 19.61 5.71 o 6 1 0 9.77 7.48 6.99 o 7 1 0 38.20 32.77 8.27 o 8 1 0 1440.01 1407.51 21.67 o 9 1 0 2560.06 2412.02 29.95 o 10 1 0 312.97 315.69 8.24 o 11 1 0 93.72 96.74 9.71 o 12 1 0 32.46 26.07 16.05 o 13 1 0 1.91 -17.36 17.36 o 14 1 0 143.01 143.86 12.06 o 0 2 0 30432.25 30196.26 360.49 o 1 2 0 1423.32 1426.67 9.73 o 2 2 0 16416.54 15883.88 214.66 o 3 2 0 146.81 185.75 12.52 o 4 2 0 1363.82 1336.30 14.38 o 5 2 0 1533.19 1309.75 20.78 o 7 2 0 12.95 9.80 8.23 o 8 2 0 6844.11 6404.87 44.72 o 9 2 0 7.44 -0.73 11.03 o 10 2 0 300.59 283.25 9.22 o 11 2 0 375.72 346.85 9.50 o 12 2 0 534.16 529.81 13.62 o 13 2 0 132.67 106.28 19.83 o 14 2 0 371.12 353.50 12.49 o 1 3 0 1608.17 1755.83 22.42 o 2 3 0 5526.55 5673.03 28.50 o 3 3 0 383.71 340.77 9.14 o 4 3 0 213.32 194.75 4.91 o 5 3 0 451.06 519.93 11.50 o 6 3 0 176.82 173.62 5.35 o 7 3 0 3.52 -4.64 8.82 o 8 3 0 443.37 427.99 11.06 o 9 3 0 123.84 118.18 6.39 o 10 3 0 2.85 13.54 15.41 o 11 3 0 7.94 32.96 13.50 o 12 3 0 79.79 64.46 20.05 o 13 3 0 312.95 300.93 12.31 o 14 3 0 6.10 -2.19 20.37 o 0 4 0 11996.22 11569.85 140.10 o 1 4 0 4.01 8.62 4.21 o 2 4 0 1862.77 1899.54 19.73 o 3 4 0 2578.72 2265.00 30.71 o 4 4 0 2073.88 1967.78 26.05 o 5 4 0 2272.95 2006.59 26.65 o 6 4 0 4258.33 4038.07 48.67 o 7 4 0 1907.19 1749.30 23.54 o 8 4 0 3358.36 3198.59 43.13 o 9 4 0 244.26 228.63 7.24 o 10 4 0 1309.56 1271.32 25.70 o 11 4 0 311.99 288.26 9.33 o 12 4 0 86.60 80.04 13.03 o 13 4 0 880.37 886.44 22.45 o 14 4 0 119.66 87.22 17.25 o 1 5 0 5991.99 5479.94 44.81 o 2 5 0 288.52 222.97 5.41 o 4 5 0 3520.84 3243.15 25.97 o 5 5 0 1332.89 1169.69 19.95 o 6 5 0 802.35 767.52 16.04 o 7 5 0 1223.38 1172.86 20.31 o 8 5 0 280.61 281.20 7.18 o 9 5 0 1769.13 1649.44 29.92 o 10 5 0 108.23 115.50 9.93 o 11 5 0 180.94 171.56 9.13 o 12 5 0 528.35 528.98 13.69 o 13 5 0 32.37 14.88 20.10 o 14 5 0 44.60 28.54 22.36 o 0 6 0 3182.15 3020.18 46.72 o 1 6 0 1010.47 878.97 18.92 o 2 6 0 824.72 849.78 41.81 o 3 6 0 1410.24 1407.94 37.27 o 4 6 0 350.01 327.69 18.22 o 5 6 0 1083.27 1014.10 36.97 o 6 6 0 373.90 348.23 12.15 o 7 6 0 3.97 27.53 14.32 o 8 6 0 44.91 66.17 10.45 o 9 6 0 0.29 -17.68 18.83 o 10 6 0 148.78 135.77 11.49 o 11 6 0 216.67 230.17 13.56 o 12 6 0 16.63 34.35 25.19 o 13 6 0 44.17 42.38 29.19 o 1 7 0 1512.27 1447.64 25.66 o 2 7 0 591.03 539.32 17.85 o 3 7 0 1497.66 1400.14 38.18 o 4 7 0 3572.18 3384.27 124.90 o 5 7 0 2189.05 2137.00 43.32 o 6 7 0 280.00 256.95 13.53 o 7 7 0 835.37 836.04 55.50 o 8 7 0 399.35 407.16 20.04 o 9 7 0 2490.90 2320.67 71.75 o 10 7 0 735.64 706.86 22.93 o 11 7 0 29.92 8.94 25.63 o 12 7 0 3.51 12.11 24.62 o 13 7 0 8.96 -14.56 29.58 o 0 8 0 575.49 583.08 27.37 o 1 8 0 122.60 107.70 6.52 o 2 8 0 484.39 465.60 15.20 o 3 8 0 679.50 615.64 34.33 o 4 8 0 2.74 -13.10 13.10 o 5 8 0 219.64 223.73 9.14 o 6 8 0 319.14 303.01 12.18 o 7 8 0 162.52 164.63 10.00 o 8 8 0 16.60 29.97 22.98 o 9 8 0 62.07 51.95 21.63 o 10 8 0 17.02 37.81 23.36 o 11 8 0 3.95 -31.53 31.53 o 12 8 0 3.42 10.36 19.58 o 1 9 0 1693.43 1604.81 32.18 o 2 9 0 620.74 589.68 40.68 o 3 9 0 1003.14 923.81 26.91 o 4 9 0 1195.76 1130.36 30.69 o 5 9 0 360.53 324.06 10.74 o 6 9 0 108.92 120.12 18.98 o 7 9 0 972.40 959.88 59.73 o 8 9 0 2.21 -21.25 21.25 o 9 9 0 545.50 508.69 25.33 o 10 9 0 54.93 61.35 32.21 o 11 9 0 134.74 122.71 44.68 o 12 9 0 98.14 90.90 24.19 o 0 10 0 0.21 -20.72 20.72 o 1 10 0 17.47 21.11 15.88 o 2 10 0 397.83 382.42 12.58 o 3 10 0 396.85 354.85 12.51 o 4 10 0 965.36 859.82 43.62 o 5 10 0 76.17 63.25 12.52 o 6 10 0 115.30 106.55 10.40 o 7 10 0 59.61 65.85 21.81 o 8 10 0 72.72 77.98 24.29 o 9 10 0 45.09 27.88 25.45 o 10 10 0 82.85 50.40 27.14 o 11 10 0 15.31 45.94 29.27 o 1 11 0 1891.20 1754.47 40.25 o 2 11 0 246.76 244.69 11.23 o 3 11 0 362.11 362.20 12.08 o 4 11 0 1319.36 1275.63 36.03 o 5 11 0 607.54 585.13 31.60 o 6 11 0 227.91 228.64 12.72 o 7 11 0 145.68 130.81 19.51 o 8 11 0 122.93 128.61 13.74 o 9 11 0 446.68 446.08 18.14 o 10 11 0 307.98 276.30 16.95 o 0 12 0 1770.11 1839.51 61.09 o 1 12 0 0.64 -3.14 18.25 o 2 12 0 43.85 42.31 20.12 o 3 12 0 675.70 685.50 24.21 o 4 12 0 247.26 233.60 12.67 o 5 12 0 10.10 17.84 38.86 o 6 12 0 458.70 487.85 17.21 o 7 12 0 796.30 815.41 29.66 o 8 12 0 76.45 80.10 38.56 o 9 12 0 134.40 110.01 30.58 o 1 13 0 9.50 -4.77 19.89 o 2 13 0 20.92 21.28 21.96 o 3 13 0 1.71 -22.76 22.76 o 4 13 0 31.66 44.92 22.82 o 5 13 0 13.82 16.10 24.74 o 6 13 0 0.77 2.12 33.57 o 7 13 0 10.44 10.38 42.42 o 8 13 0 38.98 47.99 28.78 o 0 14 0 46.28 48.69 33.87 o 1 14 0 503.45 527.63 18.23 o 2 14 0 111.05 124.24 24.87 o 3 14 0 281.75 273.79 27.29 o 4 14 0 17.78 22.99 25.86 o 5 14 0 400.54 431.22 18.21 o 6 14 0 13.78 -13.97 28.11 o 7 14 0 40.64 24.86 33.64 o 1 15 0 104.48 114.48 14.89 o 2 15 0 130.66 141.96 18.76 o 3 15 0 0.44 4.73 27.52 o 4 15 0 148.60 162.08 17.84 o 5 15 0 0.12 5.68 27.29 o 0 16 0 398.72 401.32 25.10 o 1 16 0 6.85 20.52 28.78 o -14 1 1 55.50 74.45 29.19 o -13 1 1 107.86 96.65 18.01 o -12 1 1 962.61 978.85 29.78 o -11 1 1 837.58 844.90 27.05 o -10 1 1 272.05 271.09 16.78 o -9 1 1 99.75 109.15 8.71 o -8 1 1 47.45 41.21 14.38 o -7 1 1 12640.19 12209.92 82.54 o -6 1 1 12323.04 12007.50 85.89 o -5 1 1 26.53 31.29 8.92 o -4 1 1 12664.58 12729.00 185.77 o -3 1 1 30.71 39.98 3.78 o -2 1 1 2188.89 1997.00 17.90 o -1 1 1 31425.88 31868.90 347.34 o 1 1 1 1216.67 1300.95 11.60 o 2 1 1 20733.76 21657.62 73.71 o 3 1 1 125.79 169.33 8.01 o 4 1 1 1432.56 1373.20 29.94 o 5 1 1 276.76 322.16 10.10 o 6 1 1 7488.14 7329.38 57.42 o 7 1 1 3361.92 3298.65 41.91 o 8 1 1 31.87 12.27 14.86 o 9 1 1 598.48 614.47 20.15 o 10 1 1 954.20 971.26 32.11 o 11 1 1 290.33 260.70 12.72 o 12 1 1 668.62 712.46 24.70 o 13 1 1 13.34 -1.52 25.55 o 14 1 1 865.11 844.54 28.87 o -14 2 1 26.33 50.22 28.28 o -13 2 1 6.30 0.97 24.21 o -12 2 1 13.49 8.85 23.95 o -11 2 1 198.47 191.62 12.19 o -10 2 1 2010.08 1916.09 41.70 o -9 2 1 158.87 163.78 9.46 o -8 2 1 246.80 231.51 8.97 o -7 2 1 185.74 214.10 16.41 o -6 2 1 111.74 113.91 6.19 o -5 2 1 2088.70 1972.14 71.52 o -4 2 1 2572.35 2588.75 28.43 o -3 2 1 8274.19 8113.88 131.78 o -1 2 1 4009.07 3924.24 71.90 o 0 2 1 495.11 508.16 8.45 o 1 2 1 545.46 549.10 9.30 o 2 2 1 26716.61 27207.49 90.72 o 3 2 1 7369.76 7597.94 57.39 o 5 2 1 30.35 24.72 10.51 o 6 2 1 168.92 154.20 46.72 o 7 2 1 129.02 128.89 7.15 o 8 2 1 1292.72 1387.51 31.52 o 9 2 1 349.51 345.03 12.06 o 10 2 1 303.43 291.83 12.24 o 11 2 1 337.56 310.16 13.42 o 12 2 1 52.70 34.86 24.38 o 13 2 1 147.48 133.71 17.78 o 14 2 1 136.27 157.50 18.07 o -14 3 1 1.80 9.14 37.65 o -13 3 1 72.08 21.17 28.35 o -12 3 1 545.43 536.41 19.13 o -11 3 1 94.20 74.92 22.29 o -10 3 1 3.64 -4.86 18.82 o -9 3 1 739.08 717.71 21.68 o -8 3 1 415.39 420.66 19.20 o -7 3 1 110.76 136.78 12.02 o -6 3 1 272.68 248.98 9.83 o -5 3 1 3718.42 3619.00 40.30 o -4 3 1 5853.93 5675.00 76.29 o -3 3 1 1255.94 1213.78 18.76 o -2 3 1 24.24 40.39 6.88 o -1 3 1 3387.06 3467.09 25.98 o 0 3 1 455.58 454.16 25.40 o 1 3 1 38781.09 38437.01 545.50 o 2 3 1 24840.59 25800.14 589.88 o 3 3 1 4232.83 4241.89 77.42 o 4 3 1 1595.42 1666.95 66.53 o 5 3 1 1094.93 1025.39 27.90 o 6 3 1 3296.30 3189.47 39.44 o 7 3 1 4558.50 4455.01 75.76 o 8 3 1 77.14 73.48 9.72 o 9 3 1 25.15 20.37 20.19 o 10 3 1 381.32 361.89 17.99 o 11 3 1 529.61 558.14 23.44 o 12 3 1 43.53 9.43 25.75 o 13 3 1 16.49 9.79 44.68 o 14 3 1 425.83 444.96 18.49 o -14 4 1 60.47 92.32 18.46 o -13 4 1 195.32 190.37 15.66 o -12 4 1 1.58 -26.20 26.20 o -11 4 1 2.93 6.38 20.92 o -10 4 1 138.36 134.84 10.68 o -9 4 1 1531.89 1464.82 36.26 o -8 4 1 863.17 773.83 26.52 o -7 4 1 1204.36 1159.11 74.55 o -6 4 1 100.71 109.26 6.57 o -5 4 1 1143.66 1182.01 26.31 o -4 4 1 1663.78 1691.98 25.70 o -3 4 1 4174.46 3795.30 98.89 o -2 4 1 37.47 30.59 7.56 o -1 4 1 6.28 7.94 8.47 o 0 4 1 12.27 14.93 6.08 o 1 4 1 1991.50 2108.67 23.04 o 2 4 1 1133.32 1038.39 17.43 o 3 4 1 900.90 919.15 17.80 o 4 4 1 13582.28 14150.14 106.30 o 5 4 1 1114.16 1053.04 32.89 o 6 4 1 2400.45 2273.12 91.11 o 7 4 1 1.31 31.54 17.01 o 8 4 1 255.77 243.99 9.36 o 9 4 1 16.15 23.29 18.17 o 10 4 1 2492.00 2466.55 49.61 o 11 4 1 748.17 738.44 38.86 o 12 4 1 401.38 419.98 15.92 o 13 4 1 1.70 28.72 26.19 o 14 4 1 58.74 59.87 31.22 o -14 5 1 89.23 108.62 31.15 o -13 5 1 182.07 172.36 19.43 o -12 5 1 475.67 474.50 16.25 o -11 5 1 965.21 1004.60 28.08 o -10 5 1 129.12 125.11 12.35 o -9 5 1 4.33 -7.15 29.11 o -8 5 1 48.94 29.79 24.50 o -7 5 1 6914.66 6430.10 165.50 o -6 5 1 912.58 848.08 23.94 o -5 5 1 140.23 139.46 6.73 o -4 5 1 2867.51 2719.83 34.05 o -3 5 1 1522.14 1622.36 29.86 o -2 5 1 1152.08 1052.82 19.40 o -1 5 1 13434.84 13023.68 198.85 o 0 5 1 31.65 46.15 3.74 o 1 5 1 3992.43 4184.26 36.14 o 2 5 1 6060.77 5885.44 83.17 o 3 5 1 6536.24 6142.83 155.22 o 4 5 1 9948.40 9722.91 115.91 o 5 5 1 733.36 715.11 20.74 o 6 5 1 3973.55 3667.04 45.82 o 7 5 1 1116.33 1175.96 29.18 o 8 5 1 20.30 11.38 16.21 o 9 5 1 2587.35 2574.30 47.85 o 10 5 1 310.66 268.84 12.50 o 11 5 1 52.19 36.79 22.72 o 12 5 1 683.13 695.72 30.17 o 13 5 1 8.80 18.70 28.05 o 14 5 1 68.32 67.85 31.27 o -13 6 1 23.24 55.04 40.98 o -12 6 1 0.02 -5.75 35.69 o -11 6 1 2146.32 1838.30 69.10 o -10 6 1 927.15 846.04 37.65 o -9 6 1 98.20 79.69 14.37 o -8 6 1 4365.79 4216.28 81.05 o -7 6 1 25.74 42.34 10.74 o -6 6 1 48.84 49.90 20.11 o -5 6 1 5454.96 5136.11 74.70 o -4 6 1 786.34 764.68 29.79 o -3 6 1 4275.00 4011.84 58.82 o -2 6 1 9592.50 9084.43 86.04 o -1 6 1 1326.01 1378.76 32.81 o 0 6 1 508.75 404.04 19.96 o 1 6 1 2831.50 2787.61 45.97 o 2 6 1 10689.56 10304.27 92.84 o 3 6 1 2666.55 2527.83 46.88 o 4 6 1 373.58 363.21 17.54 o 5 6 1 7766.69 7535.86 91.64 o 6 6 1 16.15 -8.17 20.72 o 7 6 1 298.90 295.32 16.33 o 8 6 1 3820.75 3709.71 77.57 o 9 6 1 156.27 140.33 15.27 o 10 6 1 543.48 503.69 24.50 o 11 6 1 895.39 922.40 42.49 o 12 6 1 322.73 326.02 22.23 o 13 6 1 169.80 151.21 22.23 o -13 7 1 0.19 4.39 40.07 o -12 7 1 35.56 105.70 37.50 o -11 7 1 108.41 69.86 36.74 o -10 7 1 19.17 16.33 31.91 o -9 7 1 17.00 -11.19 29.34 o -8 7 1 0.20 -9.83 25.10 o -7 7 1 58.61 48.84 24.80 o -6 7 1 0.46 -17.69 20.87 o -5 7 1 373.95 356.26 16.18 o -4 7 1 319.19 292.14 15.57 o -3 7 1 25.50 6.80 16.94 o -2 7 1 0.86 9.98 13.46 o -1 7 1 1693.42 1536.02 37.35 o 0 7 1 3.89 -8.47 13.31 o 1 7 1 138.56 110.84 8.47 o 2 7 1 1103.68 1017.36 32.06 o 3 7 1 184.17 144.11 9.68 o 4 7 1 73.03 55.04 9.38 o 5 7 1 2117.53 2176.41 52.77 o 6 7 1 1.15 -12.85 20.56 o 7 7 1 301.58 316.94 16.03 o 8 7 1 4.50 5.44 25.86 o 9 7 1 60.41 73.34 29.34 o 10 7 1 120.61 121.58 16.48 o 11 7 1 19.83 49.45 32.66 o 12 7 1 1.15 20.26 37.35 o 13 7 1 28.17 -37.50 44.76 o -12 8 1 47.39 72.43 37.05 o -11 8 1 142.03 120.06 40.22 o -10 8 1 406.88 425.51 21.77 o -9 8 1 728.69 694.98 35.54 o -8 8 1 211.39 187.66 16.33 o -7 8 1 7.59 -14.37 26.31 o -6 8 1 25.56 26.16 21.62 o -5 8 1 14.55 45.36 20.26 o -4 8 1 1.80 -20.26 20.26 o -3 8 1 6137.56 5782.69 81.20 o -2 8 1 4.67 8.17 16.48 o -1 8 1 416.25 389.68 18.45 o 0 8 1 554.94 487.36 21.02 o 1 8 1 242.98 225.76 11.34 o 2 8 1 127.19 143.65 9.68 o 3 8 1 1679.14 1664.25 44.61 o 4 8 1 599.27 587.61 29.64 o 5 8 1 41.98 35.08 22.08 o 6 8 1 555.70 563.57 27.22 o 7 8 1 57.19 38.86 25.71 o 8 8 1 81.03 54.89 29.49 o 9 8 1 12.39 27.22 29.34 o 10 8 1 703.24 669.87 34.33 o 11 8 1 2.80 -34.33 34.93 o 12 8 1 68.76 74.40 39.47 o -12 9 1 54.67 31.30 40.37 o -11 9 1 141.61 153.93 19.81 o -10 9 1 200.43 235.89 19.66 o -9 9 1 228.89 183.27 19.20 o -8 9 1 583.77 527.28 26.92 o -7 9 1 251.80 235.74 16.03 o -6 9 1 202.45 187.35 15.27 o -5 9 1 187.60 161.95 13.76 o -4 9 1 2740.24 2627.18 61.09 o -3 9 1 56.80 24.95 21.47 o -2 9 1 100.79 107.36 11.19 o -1 9 1 120.66 119.16 10.28 o 0 9 1 378.43 342.20 18.75 o 1 9 1 28.36 19.81 20.26 o 2 9 1 729.74 667.15 32.51 o 3 9 1 270.84 256.91 13.46 o 4 9 1 132.82 117.19 12.25 o 5 9 1 2.69 -23.14 23.14 o 6 9 1 387.76 376.37 18.75 o 7 9 1 21.76 -24.65 26.61 o 8 9 1 75.68 30.55 32.96 o 9 9 1 74.78 80.14 33.42 o 10 9 1 101.36 101.16 18.75 o 11 9 1 43.90 7.56 41.13 o 12 9 1 104.11 127.78 22.08 o -11 10 1 324.18 324.35 24.50 o -10 10 1 65.28 76.06 34.78 o -9 10 1 72.66 75.15 35.99 o -8 10 1 1434.26 1570.50 60.79 o -7 10 1 344.65 333.27 18.90 o -6 10 1 172.62 171.48 16.18 o -5 10 1 1128.43 1110.81 46.72 o -4 10 1 84.82 71.52 27.82 o -3 10 1 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