#------------------------------------------------------------------------------ #$Date: 2009-09-11 11:49:26 +0300 (Fri, 11 Sep 2009) $ #$Revision: 819 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221915.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_2221915_Fobs loop_ _publ_author_name 'Cai, Hong-ling' _publ_section_title ; Poly[(\m~2~-azido-\k^2^N^1^:N^1^)[\m~2~-5-(8-quinolyloxymethyl)tetrazolato-\k^4^N^1^,O,N^5^:N^4^]zinc(II)] ; _journal_coeditor_code BI2367 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m632 _journal_volume 65 _journal_year 2009 _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 90.308 _cell_angle_gamma 90.000 _cell_length_a 10.3518 _cell_length_b 14.1082 _cell_length_c 8.6262 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7687 _[local]_cod_data_source_file bi2367Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ht in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.87 _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 1 0 0 20521.05 -1.77 3.14 o 2 0 0 10694.65 10724.25 126.41 o 3 0 0 228.60 268.21 11.41 o 4 0 0 1285.22 1508.22 37.40 o 5 0 0 1366.16 1528.13 41.59 o 6 0 0 141.62 147.87 19.84 o 7 0 0 1059.30 1060.77 41.86 o 8 0 0 1186.67 1235.73 63.67 o 9 0 0 226.67 228.49 43.69 o 10 0 0 2060.45 2317.81 281.52 o 11 0 0 1300.51 1630.78 310.94 o 12 0 0 523.07 488.33 112.72 o 13 0 0 120.65 105.34 23.63 o 1 1 0 3792.20 -3.09 3.09 o 2 1 0 1073.20 1107.85 9.52 o 3 1 0 136.08 115.16 10.40 o 4 1 0 1628.38 1480.14 15.46 o 5 1 0 6082.16 5957.38 45.54 o 6 1 0 5530.59 5734.25 132.27 o 7 1 0 1784.26 1850.29 49.37 o 8 1 0 212.46 213.82 18.45 o 9 1 0 134.60 138.55 17.52 o 10 1 0 90.56 96.26 12.53 o 11 1 0 29.56 41.61 9.68 o 12 1 0 145.83 122.12 19.49 o 13 1 0 109.44 73.75 14.66 o 0 2 0 1646.22 1880.73 17.12 o 1 2 0 955.59 786.24 8.44 o 2 2 0 17.34 19.45 2.39 o 3 2 0 33.83 60.74 4.74 o 4 2 0 157.21 208.47 9.52 o 5 2 0 250.70 280.45 12.16 o 6 2 0 330.40 354.07 20.00 o 7 2 0 606.40 580.48 23.35 o 8 2 0 1137.23 1034.72 39.97 o 9 2 0 149.08 166.78 20.09 o 10 2 0 309.71 293.54 37.52 o 11 2 0 39.83 25.85 7.81 o 12 2 0 33.76 31.25 11.26 o 13 2 0 27.64 25.04 14.55 o 2 3 0 13578.26 13330.66 148.63 o 3 3 0 6927.91 6429.92 57.98 o 4 3 0 7687.10 7841.08 62.48 o 5 3 0 611.86 578.23 15.89 o 6 3 0 2251.95 2391.78 59.95 o 7 3 0 2279.08 2365.44 76.63 o 8 3 0 1605.75 1604.38 58.37 o 9 3 0 1487.24 1608.13 151.76 o 10 3 0 44.16 50.86 8.91 o 11 3 0 0.53 3.92 3.98 o 12 3 0 52.92 47.50 10.18 o 13 3 0 118.52 124.31 26.25 o 0 4 0 108.20 102.12 12.18 o 1 4 0 34.47 32.10 3.03 o 2 4 0 2844.74 2786.23 30.76 o 4 4 0 129.01 131.80 12.68 o 5 4 0 277.75 259.98 12.35 o 6 4 0 83.69 96.56 8.08 o 7 4 0 90.98 89.65 9.08 o 8 4 0 706.20 789.32 45.74 o 9 4 0 1078.87 1070.16 101.06 o 10 4 0 618.79 666.48 68.70 o 11 4 0 400.12 384.15 64.72 o 12 4 0 17.90 24.35 9.30 o 13 4 0 415.49 401.53 71.39 o 1 5 0 647.86 699.51 9.99 o 2 5 0 1764.82 1867.74 23.12 o 3 5 0 364.91 409.56 14.39 o 4 5 0 4.81 8.08 3.75 o 5 5 0 404.78 420.64 14.88 o 6 5 0 158.63 127.58 8.23 o 7 5 0 20.46 23.49 8.50 o 8 5 0 0.14 6.95 4.59 o 9 5 0 71.95 77.02 11.90 o 10 5 0 28.46 34.76 8.89 o 11 5 0 0.42 9.11 8.65 o 12 5 0 44.18 44.49 23.61 o 0 6 0 6120.68 6072.84 57.03 o 1 6 0 4165.53 4065.39 29.79 o 2 6 0 1378.66 1321.87 14.31 o 3 6 0 1084.16 1055.95 20.36 o 4 6 0 2.73 10.11 6.38 o 5 6 0 1.10 10.15 6.67 o 6 6 0 2.03 19.03 8.07 o 7 6 0 609.37 621.83 35.25 o 8 6 0 1810.51 1922.08 192.46 o 9 6 0 1535.77 1680.11 165.37 o 10 6 0 1074.35 1128.37 174.93 o 11 6 0 926.55 1009.78 149.92 o 12 6 0 350.44 319.07 47.53 o 1 7 0 3.97 6.72 2.43 o 2 7 0 1057.57 1072.95 19.58 o 3 7 0 2691.21 2810.18 85.49 o 4 7 0 3619.29 3829.45 112.44 o 5 7 0 2957.19 3063.71 107.69 o 6 7 0 2985.52 3297.47 144.71 o 7 7 0 1541.66 1681.34 91.31 o 8 7 0 1100.35 1007.00 79.56 o 9 7 0 9.53 12.77 6.47 o 10 7 0 4.79 13.65 10.22 o 11 7 0 4.64 16.91 6.89 o 12 7 0 4.07 37.12 15.34 o 0 8 0 2278.62 2453.39 85.46 o 1 8 0 436.72 480.99 16.86 o 2 8 0 63.22 55.60 6.08 o 3 8 0 43.33 39.04 6.99 o 4 8 0 114.82 114.08 12.82 o 5 8 0 176.79 182.47 20.67 o 6 8 0 188.94 215.02 23.17 o 7 8 0 107.67 103.33 16.90 o 8 8 0 73.06 44.44 9.16 o 9 8 0 411.17 410.35 74.13 o 10 8 0 5.18 14.54 7.83 o 11 8 0 2.02 1.09 10.94 o 12 8 0 6.36 21.61 8.55 o 1 9 0 42.67 67.82 7.56 o 2 9 0 348.34 281.71 18.73 o 3 9 0 361.33 386.66 33.29 o 4 9 0 572.48 529.74 27.29 o 5 9 0 1481.73 1600.24 61.35 o 6 9 0 973.46 1101.44 59.96 o 7 9 0 766.56 864.26 76.75 o 8 9 0 241.11 238.98 30.95 o 9 9 0 138.84 176.40 41.55 o 10 9 0 5.20 13.64 7.21 o 11 9 0 14.20 7.13 13.48 o 0 10 0 1233.10 1347.42 65.57 o 1 10 0 3817.36 4398.33 142.01 o 2 10 0 3238.08 3415.39 120.04 o 3 10 0 1757.70 1908.58 70.92 o 4 10 0 501.24 551.79 32.05 o 5 10 0 7.37 8.88 5.89 o 6 10 0 64.33 73.61 11.33 o 7 10 0 134.48 155.20 26.25 o 8 10 0 326.66 357.05 63.96 o 9 10 0 747.96 741.19 111.19 o 10 10 0 263.40 270.07 52.81 o 11 10 0 212.09 193.99 49.35 o 1 11 0 1.54 4.07 2.69 o 2 11 0 17.91 25.06 7.91 o 3 11 0 401.34 414.79 48.63 o 4 11 0 13.34 23.18 6.31 o 5 11 0 487.40 495.73 68.92 o 6 11 0 8.06 15.59 5.44 o 7 11 0 10.89 13.88 5.58 o 8 11 0 113.06 119.86 24.99 o 9 11 0 0.36 8.79 11.98 o 10 11 0 9.23 26.12 12.23 o 0 12 0 1155.41 1221.03 81.59 o 1 12 0 724.19 794.67 50.64 o 2 12 0 369.07 356.63 49.96 o 3 12 0 887.78 894.10 90.66 o 4 12 0 21.28 26.19 7.41 o 5 12 0 1.43 5.24 5.94 o 6 12 0 14.71 18.77 6.24 o 7 12 0 224.70 217.75 57.58 o 8 12 0 301.89 306.20 51.29 o 9 12 0 204.31 184.44 37.68 o 10 12 0 80.74 62.40 14.46 o 1 13 0 271.03 274.26 32.17 o 2 13 0 678.70 766.84 64.49 o 3 13 0 765.55 876.55 86.93 o 4 13 0 1203.48 1296.85 116.20 o 5 13 0 1684.89 1769.98 269.34 o 6 13 0 1277.99 1529.99 263.08 o 7 13 0 549.04 606.40 80.96 o 8 13 0 180.87 179.32 38.23 o 9 13 0 50.39 62.21 17.83 o 0 14 0 864.23 1019.89 158.03 o 1 14 0 518.79 488.31 67.71 o 2 14 0 98.65 118.81 15.94 o 3 14 0 35.96 31.82 14.93 o 4 14 0 385.80 357.07 70.49 o 5 14 0 61.80 66.26 13.91 o 6 14 0 64.45 56.12 12.13 o 7 14 0 34.20 32.02 11.66 o 8 14 0 4.86 -1.71 13.67 o 1 15 0 0.36 12.29 7.83 o 2 15 0 49.08 45.58 10.87 o 3 15 0 213.54 189.93 32.94 o 4 15 0 362.01 316.20 49.55 o 5 15 0 4.46 3.62 8.40 o 6 15 0 44.46 26.08 9.78 o 7 15 0 38.84 66.13 22.06 o 0 16 0 688.17 854.73 154.58 o 1 16 0 432.11 413.36 69.98 o 2 16 0 506.01 540.14 101.61 o 3 16 0 348.87 337.71 56.91 o 4 16 0 77.27 82.04 15.24 o 5 16 0 23.23 22.19 7.63 o 6 16 0 7.16 15.92 7.20 o 1 17 0 6.97 7.16 6.93 o 2 17 0 76.13 88.63 19.27 o 3 17 0 179.93 158.75 29.32 o 4 17 0 233.11 209.90 45.41 o 0 18 0 127.23 105.13 31.85 o 1 18 0 0.38 1.30 8.24 o 2 18 0 3.54 36.47 28.13 o -13 1 1 5.25 15.08 8.44 o -12 1 1 12.02 14.66 6.67 o -11 1 1 329.15 317.78 57.97 o -10 1 1 1032.74 1127.15 107.65 o -9 1 1 1393.91 1443.76 132.70 o -8 1 1 279.59 311.79 24.78 o -5 1 1 3061.98 3016.49 40.53 o -4 1 1 208.63 213.87 41.36 o -1 1 1 212.33 196.11 4.29 o 2 1 1 1519.81 1510.97 25.51 o 6 1 1 520.75 508.94 24.57 o 7 1 1 266.93 247.82 24.15 o 8 1 1 1123.92 1156.33 44.07 o 9 1 1 2.70 24.91 5.96 o 10 1 1 386.50 412.88 49.54 o 11 1 1 475.17 468.38 84.31 o 12 1 1 307.04 283.07 50.94 o 13 1 1 349.68 295.36 63.21 o -13 2 1 501.98 415.94 76.19 o -12 2 1 334.48 282.14 54.54 o -11 2 1 393.58 398.74 80.96 o -10 2 1 168.23 191.66 26.13 o -9 2 1 204.87 225.59 28.35 o -8 2 1 283.26 282.01 25.20 o -7 2 1 937.50 939.55 35.46 o -6 2 1 1503.42 1551.43 42.11 o 0 2 1 8941.85 8532.01 42.09 o 1 2 1 408.47 452.44 7.07 o 3 2 1 537.48 575.21 30.10 o 8 2 1 209.53 266.72 22.85 o 9 2 1 1328.88 1433.19 134.12 o 10 2 1 558.72 589.99 61.75 o 11 2 1 122.93 120.57 22.04 o 12 2 1 8.02 14.78 8.55 o 13 2 1 2.66 18.39 8.02 o -13 3 1 33.68 29.27 8.42 o -12 3 1 24.62 22.39 7.86 o -11 3 1 34.72 34.76 9.80 o -10 3 1 63.41 56.47 8.17 o -9 3 1 8.10 12.41 4.69 o -8 3 1 348.78 373.44 31.36 o -7 3 1 78.10 96.63 9.05 o -6 3 1 73.98 82.15 6.77 o -2 3 1 302.84 295.37 11.16 o -1 3 1 290.26 327.74 18.64 o 0 3 1 5525.23 5919.55 49.51 o 5 3 1 411.06 383.43 17.73 o 6 3 1 309.36 323.01 25.13 o 7 3 1 1.41 5.52 4.29 o 8 3 1 50.70 56.17 7.99 o 9 3 1 22.17 22.51 7.57 o 10 3 1 327.06 337.54 43.79 o 11 3 1 118.81 120.36 21.01 o 12 3 1 11.54 9.41 6.67 o 13 3 1 3.76 18.61 14.94 o -13 4 1 138.86 125.69 45.44 o -12 4 1 86.53 90.27 17.98 o -11 4 1 231.47 221.85 40.57 o -10 4 1 156.74 148.20 20.66 o -9 4 1 201.30 199.01 20.40 o -8 4 1 11.68 17.77 5.15 o -7 4 1 88.10 85.03 10.08 o -6 4 1 422.85 408.24 19.37 o -5 4 1 1823.16 1674.07 44.49 o -1 4 1 73.32 108.10 19.14 o 0 4 1 694.88 683.01 10.22 o 2 4 1 58.18 33.48 17.51 o 3 4 1 213.33 315.07 39.21 o 5 4 1 1055.54 1069.70 28.67 o 8 4 1 2411.64 2475.59 223.74 o 9 4 1 576.02 572.46 52.89 o 10 4 1 496.14 450.63 47.54 o 11 4 1 36.45 22.73 9.41 o 12 4 1 11.77 26.33 9.87 o 13 4 1 1.12 13.49 11.48 o -12 5 1 148.65 120.90 24.50 o -11 5 1 396.41 378.88 63.25 o -10 5 1 826.11 873.16 148.73 o -9 5 1 2245.63 2466.32 235.22 o -8 5 1 1825.30 2052.27 262.60 o -5 5 1 260.91 216.46 19.68 o -4 5 1 4921.07 5525.81 90.41 o -3 5 1 21.48 31.36 4.18 o -2 5 1 381.64 372.32 42.77 o 0 5 1 370.25 301.88 7.16 o 4 5 1 6133.12 6270.87 124.80 o 5 5 1 184.32 162.95 15.95 o 6 5 1 103.44 101.90 11.23 o 7 5 1 4.11 6.28 3.21 o 8 5 1 212.26 201.71 18.10 o 9 5 1 596.59 637.09 64.77 o 10 5 1 491.44 563.98 91.56 o 11 5 1 714.28 798.91 87.18 o 12 5 1 425.70 447.22 77.63 o -12 6 1 4.27 14.91 7.64 o -11 6 1 55.44 53.10 11.27 o -10 6 1 34.25 35.30 13.69 o -9 6 1 8.60 14.35 9.56 o -8 6 1 323.04 278.35 36.12 o -7 6 1 497.82 508.67 41.64 o -6 6 1 797.30 783.89 37.59 o -5 6 1 75.49 78.27 9.15 o -1 6 1 587.18 560.39 15.72 o 0 6 1 724.41 791.93 13.24 o 2 6 1 6.50 7.36 4.07 o 3 6 1 294.88 291.95 27.32 o 4 6 1 2207.74 -2.99 2.99 o 5 6 1 37.95 43.43 4.53 o 6 6 1 769.22 860.63 38.74 o 7 6 1 383.54 423.25 30.20 o 8 6 1 986.58 1000.46 102.82 o 9 6 1 353.38 335.41 43.88 o 10 6 1 81.17 63.33 12.01 o 11 6 1 53.02 29.15 9.28 o 12 6 1 37.35 25.93 8.64 o -12 7 1 18.83 34.85 10.65 o -11 7 1 18.02 15.77 12.29 o -10 7 1 117.37 99.79 20.64 o -9 7 1 101.74 119.01 20.61 o -8 7 1 4.30 6.03 7.87 o -7 7 1 168.68 182.38 22.26 o -6 7 1 295.23 290.84 26.84 o -5 7 1 98.74 107.35 13.40 o -4 7 1 55.88 61.72 6.61 o -3 7 1 0.15 14.42 5.02 o -2 7 1 867.65 885.53 28.78 o 0 7 1 653.59 674.19 32.49 o 2 7 1 1719.70 1638.13 44.83 o 3 7 1 1511.10 -1.44 1.44 o 5 7 1 940.77 1013.42 91.15 o 6 7 1 479.79 475.04 48.80 o 7 7 1 222.86 226.04 25.57 o 8 7 1 33.99 22.07 7.55 o 9 7 1 36.66 28.96 7.32 o 10 7 1 153.08 137.31 24.16 o 11 7 1 202.83 195.27 40.36 o 12 7 1 210.26 209.08 44.67 o -12 8 1 321.32 276.67 64.72 o -11 8 1 383.33 363.65 59.53 o -10 8 1 213.70 241.76 40.13 o -9 8 1 176.86 194.90 36.27 o -8 8 1 23.58 32.42 11.33 o -7 8 1 136.87 150.43 20.65 o -6 8 1 148.54 166.02 23.32 o -5 8 1 1052.05 1066.71 43.35 o -4 8 1 1644.64 1573.73 65.77 o -1 8 1 1737.97 1692.15 45.72 o 0 8 1 1701.93 1810.76 44.28 o 1 8 1 2021.80 2057.21 50.59 o 2 8 1 298.08 364.06 38.82 o 3 8 1 582.88 526.73 20.52 o 4 8 1 1915.54 2045.07 73.36 o 5 8 1 2335.91 2453.50 88.76 o 7 8 1 1854.80 2115.48 210.66 o 8 8 1 1901.16 2058.46 221.98 o 9 8 1 691.86 781.06 116.38 o 10 8 1 378.27 374.93 53.10 o 11 8 1 193.43 170.13 41.16 o 12 8 1 25.89 30.66 12.34 o -11 9 1 50.29 32.58 8.06 o -10 9 1 115.50 137.44 23.85 o -9 9 1 333.54 321.45 87.38 o -8 9 1 731.02 729.28 94.18 o -7 9 1 67.91 112.41 18.45 o -6 9 1 120.46 138.40 21.69 o -5 9 1 113.80 116.80 12.82 o -4 9 1 32.29 37.87 5.92 o -3 9 1 13.27 2.31 8.24 o -2 9 1 195.27 182.26 12.85 o -1 9 1 2190.96 2348.76 57.72 o 0 9 1 1076.23 1135.65 31.31 o 1 9 1 2870.07 2986.19 74.95 o 4 9 1 801.92 881.23 108.10 o 5 9 1 150.51 170.95 17.26 o 6 9 1 244.50 248.60 37.37 o 7 9 1 189.76 184.47 25.24 o 8 9 1 197.49 167.52 23.82 o 9 9 1 75.73 70.41 16.59 o 10 9 1 17.21 18.94 11.02 o 11 9 1 39.00 31.77 12.12 o -11 10 1 14.47 24.59 14.38 o -10 10 1 0.77 23.80 9.84 o -9 10 1 92.77 89.69 16.08 o -8 10 1 2.04 14.10 7.85 o -7 10 1 181.62 210.60 36.26 o -6 10 1 143.70 150.14 18.90 o -5 10 1 32.69 29.92 6.76 o -4 10 1 250.92 240.99 22.72 o -3 10 1 318.55 374.95 37.64 o -2 10 1 787.64 827.52 111.91 o 0 10 1 547.36 565.86 27.31 o 1 10 1 0.64 4.91 4.15 o 2 10 1 63.58 70.77 7.39 o 3 10 1 18.31 14.14 6.09 o 4 10 1 441.15 450.86 34.99 o 5 10 1 28.91 35.70 9.09 o 6 10 1 137.43 121.28 15.41 o 7 10 1 9.32 4.48 6.17 o 8 10 1 24.63 14.21 11.38 o 9 10 1 34.79 41.21 10.75 o 10 10 1 34.71 15.94 12.05 o 11 10 1 0.95 15.57 14.13 o -10 11 1 283.01 293.01 34.36 o -9 11 1 559.17 630.65 107.26 o -8 11 1 1583.26 1920.23 214.28 o -7 11 1 1457.70 1655.41 299.38 o -6 11 1 1192.19 1325.23 152.35 o -5 11 1 23.58 16.06 7.50 o -4 11 1 191.30 243.20 32.30 o -3 11 1 4.10 1.11 6.29 o -2 11 1 431.51 472.46 26.17 o -1 11 1 1477.31 1547.66 54.43 o 0 11 1 2264.78 2507.34 81.73 o 1 11 1 899.79 921.34 32.98 o 2 11 1 1516.59 1813.39 182.57 o 3 11 1 1119.69 1065.01 107.08 o 4 11 1 2726.41 2751.09 236.07 o 5 11 1 108.95 94.08 14.22 o 6 11 1 1.86 0.48 6.87 o 7 11 1 66.97 54.63 9.97 o 8 11 1 34.49 15.18 8.38 o 9 11 1 60.80 83.24 24.12 o 10 11 1 216.59 205.68 41.33 o -10 12 1 11.93 33.36 13.23 o -9 12 1 0.58 15.33 10.84 o -8 12 1 47.72 11.76 26.71 o -7 12 1 298.99 278.41 51.47 o -6 12 1 422.58 424.74 97.57 o -5 12 1 1516.17 1731.72 186.45 o -4 12 1 439.52 505.06 57.20 o -3 12 1 918.70 1030.81 104.85 o -2 12 1 2067.33 2402.87 199.32 o -1 12 1 1873.27 1914.53 174.81 o 0 12 1 461.99 492.37 31.12 o 1 12 1 4.12 11.73 7.07 o 2 12 1 245.80 243.71 33.67 o 3 12 1 335.32 327.50 44.32 o 4 12 1 29.30 18.89 8.09 o 5 12 1 988.25 997.93 102.54 o 6 12 1 375.01 344.82 60.02 o 7 12 1 147.24 177.18 29.15 o 8 12 1 142.06 109.58 23.90 o 9 12 1 146.58 129.66 32.59 o 10 12 1 125.08 110.35 32.56 o -9 13 1 18.97 30.54 10.04 o -8 13 1 5.40 18.29 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