#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/60/2206013.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_2206013_Fobs loop_ _publ_author_name 'Lloyd, Gareth O.' _publ_section_title ; catena-Poly[[[tetraaquazinc(II)]-\m-[(2E)-N,N'-bis(pyridin-4-ylmethyl)but-2-enediamide]] dinitrate] ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1204 _journal_page_last m1206 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.781 _cell_angle_gamma 90.000 _cell_length_a 6.5064 _cell_length_b 9.2945 _cell_length_c 18.8218 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.7521 _[local]_cod_data_source_file lh6427Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' XM in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 139.54 _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+1/2, -z+1/2' '-x, -y, -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 2412.96 2644.70 40.87 o 4 0 0 4336.01 4424.79 80.87 o 6 0 0 214.91 245.34 32.42 o 8 0 0 51.95 59.98 21.13 o 1 1 0 10036.33 10818.47 121.12 o 2 1 0 283.06 263.26 6.79 o 3 1 0 6596.00 6829.92 78.36 o 4 1 0 219.52 211.39 6.33 o 5 1 0 724.69 714.21 15.00 o 6 1 0 111.46 126.32 7.45 o 7 1 0 45.93 42.18 7.67 o 8 1 0 570.58 603.29 19.73 o 0 2 0 4634.77 4785.67 82.79 o 1 2 0 12977.79 14494.35 151.32 o 2 2 0 7028.46 7803.92 82.52 o 3 2 0 237.67 245.67 5.58 o 4 2 0 461.47 416.32 8.91 o 5 2 0 159.58 161.32 9.42 o 6 2 0 853.59 834.81 18.08 o 7 2 0 1.51 9.90 6.65 o 8 2 0 417.17 415.22 17.01 o 1 3 0 4325.15 4432.37 50.93 o 2 3 0 2.93 -2.12 2.12 o 3 3 0 3013.83 3126.87 40.96 o 4 3 0 20.51 25.78 9.38 o 5 3 0 1121.87 1082.06 20.43 o 6 3 0 198.67 204.05 9.30 o 7 3 0 1083.76 1033.66 24.92 o 8 3 0 41.13 44.88 17.50 o 0 4 0 1095.27 1119.76 26.83 o 1 4 0 1105.42 1168.35 15.53 o 2 4 0 7136.14 7378.98 88.72 o 3 4 0 1335.42 1513.01 20.18 o 4 4 0 727.81 711.29 13.53 o 5 4 0 5.70 9.24 4.05 o 6 4 0 150.09 163.78 8.84 o 7 4 0 12.47 29.27 8.01 o 1 5 0 6669.65 6663.41 76.81 o 2 5 0 3.77 19.68 3.51 o 3 5 0 1740.52 1623.92 21.85 o 4 5 0 159.86 138.68 9.36 o 5 5 0 1078.42 1073.03 21.77 o 6 5 0 28.76 36.88 8.64 o 7 5 0 102.82 90.22 10.14 o 0 6 0 123.61 136.19 7.62 o 1 6 0 54.64 57.36 3.84 o 2 6 0 577.96 539.38 9.93 o 3 6 0 2.85 -0.42 3.11 o 4 6 0 202.27 235.87 10.99 o 5 6 0 18.30 24.95 5.94 o 6 6 0 386.47 364.47 14.80 o 7 6 0 292.96 263.88 14.51 o 1 7 0 243.29 237.80 7.59 o 2 7 0 2.56 9.25 4.66 o 3 7 0 635.91 629.02 16.82 o 4 7 0 70.92 88.02 6.70 o 5 7 0 533.51 521.37 14.68 o 6 7 0 21.52 24.23 8.29 o 7 7 0 120.48 110.85 23.05 o 0 8 0 1124.15 1054.22 26.12 o 1 8 0 6.52 5.48 4.56 o 2 8 0 1069.50 1057.30 23.25 o 3 8 0 0.82 -4.29 5.49 o 4 8 0 566.10 522.53 19.14 o 5 8 0 223.92 212.41 12.87 o 6 8 0 250.66 216.86 16.06 o 1 9 0 817.41 765.26 23.52 o 2 9 0 171.78 169.79 10.17 o 3 9 0 398.18 404.60 15.40 o 4 9 0 0.19 5.73 7.72 o 5 9 0 228.80 244.38 14.32 o 0 10 0 1591.23 1561.58 95.71 o 1 10 0 221.67 228.06 10.70 o 2 10 0 127.57 132.45 10.33 o 3 10 0 52.56 64.75 9.41 o 4 10 0 591.73 617.42 42.25 o 1 11 0 42.88 48.99 7.96 o 2 11 0 5.25 8.00 8.48 o 3 11 0 233.08 253.34 28.90 o 0 12 0 3.65 -2.17 17.40 o 1 12 0 27.63 20.49 18.82 o 2 12 0 235.83 262.54 30.15 o -7 0 1 1700.01 1658.53 48.68 o -5 0 1 35.38 30.96 5.38 o -3 0 1 1067.85 1133.96 19.72 o -1 0 1 14513.58 16078.38 236.77 o 1 0 1 887.99 1000.53 19.14 o 3 0 1 11612.82 12257.89 212.28 o 5 0 1 90.49 105.90 7.49 o 7 0 1 2185.13 2174.07 59.81 o -8 1 1 230.58 236.53 13.63 o -7 1 1 20.14 15.05 6.81 o -6 1 1 507.48 521.31 13.41 o -5 1 1 31.38 34.06 4.44 o -4 1 1 2050.49 2131.55 27.11 o -3 1 1 397.16 508.97 16.92 o -2 1 1 4426.54 4733.97 50.59 o -1 1 1 4582.86 5070.46 57.03 o 0 1 1 972.86 940.48 12.11 o 1 1 1 12.47 20.71 1.37 o 2 1 1 372.19 437.79 10.75 o 3 1 1 2847.12 3034.05 39.29 o 4 1 1 1099.26 1059.61 16.55 o 5 1 1 11.44 11.85 3.78 o 6 1 1 804.81 842.53 18.07 o 7 1 1 6.55 -1.54 6.33 o 8 1 1 518.40 537.32 25.08 o -8 2 1 120.95 124.68 11.28 o -7 2 1 976.14 932.36 23.37 o -6 2 1 0.40 7.26 5.39 o -5 2 1 2294.80 2234.25 35.43 o -4 2 1 125.35 143.53 5.30 o -3 2 1 2355.87 2474.99 32.86 o -2 2 1 3065.14 3333.71 38.92 o -1 2 1 3051.46 3387.37 50.18 o 0 2 1 4682.07 4933.55 55.85 o 1 2 1 8146.96 8790.33 92.30 o 2 2 1 65.17 54.60 4.97 o 3 2 1 2372.80 2184.23 27.15 o 4 2 1 1010.72 1082.25 15.74 o 5 2 1 904.41 897.67 17.82 o 6 2 1 46.92 54.96 6.36 o 7 2 1 817.87 794.20 21.42 o 8 2 1 0.08 12.41 8.12 o -8 3 1 255.10 279.65 27.66 o -7 3 1 193.28 196.27 10.31 o -6 3 1 679.45 673.90 16.01 o -5 3 1 287.30 276.62 8.55 o -4 3 1 2213.93 2102.25 34.48 o -3 3 1 429.98 475.06 8.40 o -2 3 1 4471.14 4556.67 52.76 o -1 3 1 9889.33 10448.70 117.47 o 0 3 1 3730.83 3830.69 44.22 o 1 3 1 431.58 473.63 6.85 o 2 3 1 849.48 712.87 10.01 o 3 3 1 1149.20 1120.78 15.65 o 4 3 1 2304.95 2110.76 50.35 o 5 3 1 86.62 101.44 6.41 o 6 3 1 1156.14 1104.62 22.07 o 7 3 1 272.63 248.79 12.26 o 8 3 1 545.82 515.59 35.97 o -7 4 1 8.49 14.55 7.54 o -6 4 1 7.86 11.84 5.36 o -5 4 1 237.52 244.88 8.18 o -4 4 1 837.88 847.85 14.87 o -3 4 1 286.53 295.33 6.64 o -2 4 1 7.45 6.75 3.69 o -1 4 1 44.49 26.19 2.75 o 0 4 1 1.85 7.60 2.72 o 1 4 1 4767.47 4886.45 56.61 o 2 4 1 904.41 957.83 14.70 o 3 4 1 70.39 52.30 2.79 o 4 4 1 80.09 110.95 5.41 o 5 4 1 1123.20 1093.72 18.88 o 6 4 1 0.14 10.15 5.20 o 7 4 1 151.19 157.70 9.82 o -7 5 1 20.36 21.61 8.13 o -6 5 1 86.66 93.69 9.11 o -5 5 1 60.27 62.65 6.33 o -4 5 1 415.21 387.33 10.71 o -3 5 1 200.08 194.13 6.48 o -2 5 1 1386.14 1288.84 25.02 o -1 5 1 882.58 1018.60 14.76 o 0 5 1 1757.33 1704.85 24.03 o 1 5 1 578.25 683.14 13.80 o 2 5 1 8380.25 8378.73 89.78 o 3 5 1 1127.37 1115.52 16.26 o 4 5 1 153.73 152.70 6.53 o 5 5 1 2.47 0.74 4.80 o 6 5 1 1576.50 1458.67 31.31 o 7 5 1 23.75 28.22 8.58 o -7 6 1 283.69 254.03 19.72 o -6 6 1 41.52 50.58 8.39 o -5 6 1 836.49 812.72 18.16 o -4 6 1 182.86 191.43 8.45 o -3 6 1 356.75 330.69 8.66 o -2 6 1 34.95 56.34 5.30 o -1 6 1 1356.91 1344.51 18.66 o 0 6 1 0.60 0.88 2.76 o 1 6 1 589.14 520.32 10.57 o 2 6 1 1760.05 1839.83 26.49 o 3 6 1 616.08 638.70 14.00 o 4 6 1 496.81 501.05 12.97 o 5 6 1 1371.55 1281.36 26.35 o 6 6 1 42.79 43.23 8.00 o 7 6 1 58.73 63.81 10.07 o -7 7 1 0.40 -16.02 17.11 o -6 7 1 742.48 717.35 21.26 o -5 7 1 34.19 41.56 6.94 o -4 7 1 1020.59 1015.83 24.26 o -3 7 1 0.48 7.06 4.36 o -2 7 1 584.64 560.96 14.89 o -1 7 1 207.68 221.59 7.37 o 0 7 1 470.12 466.25 10.39 o 1 7 1 123.17 114.19 7.75 o 2 7 1 155.39 154.47 8.10 o 3 7 1 213.12 234.39 10.78 o 4 7 1 1864.19 1771.66 35.29 o 5 7 1 133.25 130.43 8.90 o 6 7 1 426.70 427.39 18.11 o 7 7 1 0.04 16.92 18.13 o -6 8 1 224.78 202.68 15.66 o -5 8 1 1145.37 1058.17 26.38 o -4 8 1 78.73 105.24 9.57 o -3 8 1 48.28 61.60 7.89 o -2 8 1 102.41 103.73 7.98 o -1 8 1 208.91 223.86 9.11 o 0 8 1 35.46 47.57 6.41 o 1 8 1 146.59 140.66 6.84 o 2 8 1 71.57 87.10 8.23 o 3 8 1 487.95 468.22 20.41 o 4 8 1 116.73 118.98 9.96 o 5 8 1 690.05 685.71 20.63 o 6 8 1 2.62 29.06 19.38 o -5 9 1 2.25 0.50 8.15 o -4 9 1 74.35 104.38 10.35 o -3 9 1 94.60 107.22 9.83 o -2 9 1 206.42 210.13 10.98 o -1 9 1 2.46 14.36 5.50 o 0 9 1 47.49 47.07 5.57 o 1 9 1 409.48 387.98 12.20 o 2 9 1 165.50 152.34 9.79 o 3 9 1 544.15 533.95 17.36 o 4 9 1 476.07 486.41 17.36 o 5 9 1 27.82 20.90 8.58 o -4 10 1 22.38 36.87 9.35 o -3 10 1 440.13 460.62 17.18 o -2 10 1 0.44 -4.31 6.92 o -1 10 1 220.81 228.22 10.86 o 0 10 1 4.51 34.01 7.57 o 1 10 1 472.48 464.45 14.11 o 2 10 1 8.80 4.54 8.55 o 3 10 1 803.50 796.51 22.65 o 4 10 1 120.75 156.59 12.82 o -3 11 1 0.19 -6.00 12.24 o -2 11 1 81.13 87.28 10.81 o -1 11 1 128.43 114.40 9.30 o 0 11 1 182.17 189.04 12.22 o 1 11 1 29.83 35.05 8.79 o 2 11 1 308.18 312.99 25.57 o 3 11 1 12.46 30.77 17.78 o -2 12 1 0.04 -5.90 16.54 o -1 12 1 41.24 42.94 19.55 o 0 12 1 51.14 53.66 20.36 o 1 12 1 11.66 48.32 19.61 o 2 12 1 48.87 20.53 18.67 o -8 0 2 9.11 0.95 10.74 o -6 0 2 102.11 103.20 11.18 o -4 0 2 1347.87 1386.66 24.52 o -2 0 2 835.37 1102.87 18.42 o 0 0 2 10289.86 11252.82 192.51 o 2 0 2 19470.86 20512.21 351.06 o 4 0 2 1466.88 1301.70 28.03 o 6 0 2 73.48 82.43 10.75 o 8 0 2 142.88 137.99 16.68 o -8 1 2 164.25 154.80 11.78 o -7 1 2 113.74 120.56 9.64 o -6 1 2 275.89 297.23 11.87 o -5 1 2 170.28 179.33 7.33 o -4 1 2 12.75 16.66 2.89 o -3 1 2 3661.27 3765.93 41.27 o -2 1 2 3347.33 3718.93 42.98 o -1 1 2 6630.46 7474.93 83.75 o 0 1 2 734.01 757.84 9.39 o 1 1 2 712.04 661.99 8.76 o 2 1 2 0.03 -0.71 1.64 o 3 1 2 198.03 176.94 4.81 o 4 1 2 14.49 10.74 3.12 o 5 1 2 149.74 127.75 6.09 o 6 1 2 52.86 55.37 6.02 o 7 1 2 533.84 508.78 16.74 o 8 1 2 24.94 28.11 11.29 o -8 2 2 44.10 57.79 10.30 o -7 2 2 92.58 121.12 9.71 o -6 2 2 106.43 121.74 9.16 o -5 2 2 234.59 241.01 8.35 o -4 2 2 1514.71 1480.24 20.16 o -3 2 2 256.29 289.37 6.95 o -2 2 2 244.85 323.31 8.46 o -1 2 2 43.88 38.20 2.52 o 0 2 2 1828.84 1862.55 22.08 o 1 2 2 9523.12 10003.54 104.93 o 2 2 2 668.47 633.75 9.58 o 3 2 2 2178.99 2346.22 29.47 o 4 2 2 1703.88 1602.19 21.64 o 5 2 2 1.00 2.11 3.89 o 6 2 2 1430.11 1332.24 25.02 o 7 2 2 16.07 11.34 7.01 o 8 2 2 286.98 288.07 21.43 o -8 3 2 203.27 205.27 25.12 o -7 3 2 7.97 22.34 7.28 o -6 3 2 0.16 10.42 5.05 o -5 3 2 834.27 840.03 19.05 o -4 3 2 45.44 46.29 4.21 o -3 3 2 2384.31 2387.39 29.58 o -2 3 2 1290.99 1466.05 18.79 o -1 3 2 607.79 690.42 17.18 o 0 3 2 5937.61 6296.44 71.56 o 1 3 2 3548.45 3512.73 38.21 o 2 3 2 1950.61 2129.98 24.38 o 3 3 2 317.01 308.88 6.69 o 4 3 2 166.32 158.93 5.45 o 5 3 2 916.51 846.75 17.38 o 6 3 2 0.15 3.01 5.00 o 7 3 2 1014.44 943.71 26.36 o 8 3 2 8.82 8.87 14.50 o -7 4 2 1.24 2.67 7.08 o -6 4 2 1129.66 1081.83 21.85 o -5 4 2 144.70 155.64 6.79 o -4 4 2 573.15 586.80 11.68 o -3 4 2 806.91 839.04 12.80 o -2 4 2 5526.34 5756.91 90.97 o -1 4 2 310.63 291.86 5.84 o 0 4 2 2039.31 2092.91 25.72 o 1 4 2 34.36 40.92 2.37 o 2 4 2 459.80 395.80 6.82 o 3 4 2 104.29 120.06 4.54 o 4 4 2 1285.21 1261.29 20.00 o 5 4 2 134.12 116.27 6.95 o 6 4 2 91.57 87.02 7.43 o 7 4 2 44.12 51.21 7.66 o -7 5 2 168.08 152.96 11.75 o -6 5 2 61.15 65.21 8.26 o -5 5 2 833.07 840.36 18.02 o -4 5 2 2.50 -3.84 3.84 o -3 5 2 330.13 349.74 11.44 o -2 5 2 4.44 5.44 3.73 o -1 5 2 8512.67 8956.01 102.20 o 0 5 2 8.53 13.47 3.55 o 1 5 2 5031.92 4944.42 57.90 o 2 5 2 543.00 569.59 11.65 o 3 5 2 1914.63 1870.09 29.44 o 4 5 2 263.00 233.93 7.75 o 5 5 2 1269.58 1168.76 26.50 o 6 5 2 63.14 65.30 8.50 o 7 5 2 45.34 66.05 9.87 o -7 6 2 28.18 39.69 9.19 o -6 6 2 175.90 187.91 11.58 o -5 6 2 336.38 341.43 13.55 o -4 6 2 236.27 243.87 11.60 o -3 6 2 73.44 95.87 5.82 o -2 6 2 1853.36 1905.36 27.47 o -1 6 2 369.18 413.46 8.61 o 0 6 2 71.92 73.30 4.42 o 1 6 2 356.24 362.34 10.26 o 2 6 2 3025.72 2927.78 39.50 o 3 6 2 122.90 132.44 7.22 o 4 6 2 954.20 911.16 18.62 o 5 6 2 51.21 55.22 6.68 o 6 6 2 167.18 199.66 20.03 o 7 6 2 74.42 95.29 14.14 o -7 7 2 110.61 105.99 23.07 o -6 7 2 6.70 15.85 8.04 o -5 7 2 302.24 305.33 11.94 o -4 7 2 63.67 75.69 7.30 o -3 7 2 275.82 300.31 9.86 o -2 7 2 14.63 10.29 5.99 o -1 7 2 982.59 961.76 17.50 o 0 7 2 407.53 413.96 9.72 o 1 7 2 768.06 736.73 13.89 o 2 7 2 184.15 185.85 9.02 o 3 7 2 1869.45 1850.56 35.22 o 4 7 2 10.97 3.88 6.26 o 5 7 2 1046.21 991.37 24.24 o 6 7 2 22.23 19.87 8.18 o 7 7 2 545.32 554.25 39.08 o -6 8 2 120.70 140.86 12.16 o -5 8 2 0.15 14.71 8.40 o -4 8 2 795.28 776.50 30.22 o -3 8 2 401.42 393.82 14.20 o -2 8 2 469.45 415.05 13.71 o -1 8 2 480.98 500.00 13.01 o 0 8 2 1613.95 1536.25 24.33 o 1 8 2 241.04 239.09 8.62 o 2 8 2 2873.91 2771.52 48.43 o 3 8 2 5.82 0.12 5.97 o 4 8 2 672.47 657.41 19.20 o 5 8 2 50.53 44.65 8.73 o 6 8 2 463.85 429.95 36.70 o -5 9 2 135.77 137.81 11.96 o -4 9 2 98.07 100.01 13.66 o -3 9 2 465.52 452.43 17.19 o -2 9 2 13.80 6.28 6.43 o -1 9 2 872.54 839.49 18.51 o 0 9 2 48.98 50.92 5.79 o 1 9 2 1381.06 1314.89 27.26 o 2 9 2 58.58 71.48 8.06 o 3 9 2 1038.74 999.94 24.68 o 4 9 2 83.80 89.81 10.07 o 5 9 2 267.97 263.82 14.82 o -4 10 2 57.31 75.18 10.38 o -3 10 2 0.15 10.98 8.06 o -2 10 2 172.32 181.22 11.52 o -1 10 2 259.64 273.04 13.02 o 0 10 2 1485.96 1419.38 30.85 o 1 10 2 19.02 21.23 6.62 o 2 10 2 1113.75 1059.82 29.73 o 3 10 2 0.83 -2.59 7.66 o 4 10 2 520.71 531.64 20.31 o -3 11 2 115.18 143.85 17.45 o -2 11 2 13.35 21.55 7.80 o -1 11 2 28.10 34.40 7.68 o 0 11 2 12.91 20.13 8.26 o 1 11 2 444.61 415.38 16.36 o 2 11 2 49.04 59.75 10.12 o 3 11 2 142.17 169.70 25.45 o -1 12 2 31.14 70.10 20.22 o 0 12 2 220.02 218.73 27.71 o 1 12 2 0.12 -3.65 16.42 o -7 0 3 170.21 201.24 16.23 o -5 0 3 1270.56 1328.97 29.33 o -3 0 3 1758.14 1748.65 28.88 o -1 0 3 1360.38 1517.43 23.88 o 1 0 3 1727.34 1731.00 27.06 o 3 0 3 1393.75 1169.06 24.67 o 5 0 3 1979.97 2002.83 41.72 o 7 0 3 1231.27 1151.79 38.22 o -8 1 3 356.90 349.03 17.07 o -7 1 3 319.28 338.07 14.05 o -6 1 3 560.35 568.21 16.08 o -5 1 3 269.93 282.39 7.92 o -4 1 3 1299.96 1343.69 18.27 o -3 1 3 413.92 470.34 7.28 o -2 1 3 856.85 896.26 12.01 o -1 1 3 28.83 36.36 1.92 o 0 1 3 4641.66 4773.74 54.18 o 1 1 3 4268.56 4401.06 50.27 o 2 1 3 1559.43 1604.73 20.05 o 3 1 3 1138.05 1137.69 15.56 o 4 1 3 114.00 86.84 4.31 o 5 1 3 5.67 6.72 3.78 o 6 1 3 548.70 544.86 14.07 o 7 1 3 0.15 -4.75 6.30 o 8 1 3 421.25 441.44 17.46 o -8 2 3 24.73 17.66 8.08 o -7 2 3 758.92 760.65 20.69 o -6 2 3 1943.22 1845.31 32.78 o -5 2 3 2245.59 2262.10 32.28 o -4 2 3 280.76 293.98 8.74 o -3 2 3 5587.72 5988.41 69.05 o -2 2 3 959.02 1029.57 14.03 o -1 2 3 630.94 644.49 10.40 o 0 2 3 541.14 576.64 10.16 o 1 2 3 6876.11 7550.08 79.79 o 2 2 3 1.72 2.39 1.80 o 3 2 3 1374.45 1171.54 16.49 o 4 2 3 539.73 554.74 23.41 o 5 2 3 245.39 222.74 8.81 o 6 2 3 0.87 4.21 5.08 o 7 2 3 788.29 782.70 19.09 o 8 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