#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/16/2221640.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_2221640_Fobs loop_ _publ_author_name 'Li, Cai-Yun' 'Li, Pei-Fan' 'Jin, Hui-Min' _publ_section_title ; Poly[di-\m~2~-azido-\m~3~-pyrazine-2-carboxylato-cadmium(II)] ; _journal_coeditor_code DN2435 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m502 _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 100.335 _cell_angle_gamma 90.000 _cell_length_a 11.8572 _cell_length_b 9.8390 _cell_length_c 6.6250 _exptl_crystal_F_000 528.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file dn2435Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 192.98 _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 3379.87 2427.98 39.23 o 3 0 0 127.92 155.99 18.66 o 4 0 0 1986.11 2033.18 84.43 o 5 0 0 11381.18 11311.50 444.12 o 6 0 0 22618.50 25056.81 1226.03 o 7 0 0 10618.59 11415.12 307.77 o 8 0 0 4421.35 5059.08 297.58 o 9 0 0 133.58 217.66 64.00 o 10 0 0 0.65 44.45 27.99 o 11 0 0 1381.59 1506.14 146.48 o 12 0 0 3088.65 3711.67 313.19 o 13 0 0 1779.53 2309.50 241.39 o 14 0 0 1196.14 1347.50 188.10 o 15 0 0 39.98 51.04 58.86 o 2 1 0 13310.96 13365.91 151.99 o 3 1 0 4669.42 3821.26 76.31 o 4 1 0 5432.55 4692.11 154.51 o 5 1 0 1233.33 857.72 39.34 o 6 1 0 1347.69 1406.23 49.06 o 7 1 0 216.18 250.06 16.48 o 8 1 0 1201.25 1256.19 90.18 o 9 1 0 2365.32 2423.98 88.20 o 10 1 0 5560.57 6611.36 302.31 o 11 1 0 1811.05 2239.33 135.74 o 12 1 0 860.91 931.68 82.34 o 13 1 0 144.59 268.96 50.19 o 14 1 0 39.95 43.37 31.97 o 15 1 0 895.45 1097.90 130.12 o 0 2 0 251.68 254.96 6.71 o 1 2 0 3816.03 4212.64 102.51 o 2 2 0 1566.60 1868.10 28.47 o 3 2 0 406.22 541.69 23.90 o 4 2 0 6241.09 8312.54 179.48 o 5 2 0 2814.03 3585.86 139.29 o 6 2 0 180.70 146.76 12.55 o 7 2 0 196.98 191.36 15.51 o 8 2 0 624.51 679.32 36.43 o 9 2 0 2.55 9.94 9.89 o 10 2 0 527.28 567.01 40.60 o 11 2 0 5.46 9.49 17.41 o 12 2 0 169.75 224.91 45.63 o 13 2 0 167.93 236.21 49.75 o 14 2 0 27.95 39.06 46.20 o 1 3 0 5437.56 6081.49 147.70 o 2 3 0 2438.09 2230.71 39.87 o 3 3 0 2830.03 2730.18 71.73 o 4 3 0 6434.99 6870.17 119.88 o 5 3 0 306.03 236.86 11.86 o 6 3 0 18.25 66.32 12.33 o 7 3 0 753.13 787.70 40.56 o 8 3 0 3030.24 3114.80 149.20 o 9 3 0 3247.09 3383.28 134.39 o 10 3 0 2071.53 2222.64 123.19 o 11 3 0 672.75 814.22 79.38 o 12 3 0 65.08 100.53 32.30 o 13 3 0 6.53 14.24 23.66 o 14 3 0 0.50 74.24 47.98 o 0 4 0 16237.96 16632.18 498.26 o 1 4 0 16296.94 16142.77 508.94 o 2 4 0 6220.30 6307.10 117.89 o 3 4 0 16.47 54.87 5.43 o 4 4 0 1174.82 1175.10 28.88 o 5 4 0 2496.77 2318.30 53.54 o 6 4 0 7141.67 6830.32 224.87 o 7 4 0 7817.58 8638.35 281.06 o 8 4 0 4145.81 4194.78 150.78 o 9 4 0 291.19 335.22 48.99 o 10 4 0 348.34 303.28 31.54 o 11 4 0 553.17 587.56 51.09 o 12 4 0 969.02 1093.37 101.34 o 13 4 0 1541.49 1645.00 134.76 o 14 4 0 1336.78 1414.47 138.21 o 1 5 0 1354.97 1129.84 36.48 o 2 5 0 12609.83 12668.01 380.40 o 3 5 0 15237.02 15643.10 322.85 o 4 5 0 9445.53 9705.48 208.59 o 5 5 0 3863.91 4076.35 97.01 o 6 5 0 656.22 650.03 26.88 o 7 5 0 24.44 40.25 15.08 o 8 5 0 2103.94 2212.68 92.54 o 9 5 0 4262.55 4162.84 172.47 o 10 5 0 3272.25 3111.69 151.01 o 11 5 0 1080.87 1102.10 76.48 o 12 5 0 494.37 502.12 69.42 o 13 5 0 3.20 56.27 35.11 o 0 6 0 4483.89 4824.90 163.26 o 1 6 0 1086.46 1020.25 30.70 o 2 6 0 379.73 323.14 17.92 o 3 6 0 181.01 238.40 13.53 o 4 6 0 842.46 866.92 28.85 o 5 6 0 1917.91 2053.40 58.56 o 6 6 0 3570.56 3758.56 135.73 o 7 6 0 822.99 833.92 43.14 o 8 6 0 410.63 423.17 33.70 o 9 6 0 32.53 62.86 31.52 o 10 6 0 3.68 60.55 21.96 o 11 6 0 197.98 203.51 32.69 o 12 6 0 757.54 613.44 77.62 o 13 6 0 447.01 355.43 78.73 o 1 7 0 5.41 14.42 8.47 o 2 7 0 36.71 58.51 12.20 o 3 7 0 630.74 653.60 25.83 o 4 7 0 1.65 1.27 5.04 o 5 7 0 57.57 76.05 12.97 o 6 7 0 14.78 76.24 11.25 o 7 7 0 17.66 24.12 11.94 o 8 7 0 184.49 174.72 23.85 o 9 7 0 763.49 668.32 60.73 o 10 7 0 13.90 38.09 20.40 o 11 7 0 0.18 32.88 28.13 o 12 7 0 10.76 65.76 40.97 o 0 8 0 2788.24 2824.22 122.51 o 1 8 0 2615.07 2630.81 82.11 o 2 8 0 327.74 310.97 21.45 o 3 8 0 14.19 30.07 8.46 o 4 8 0 9.02 67.61 10.40 o 5 8 0 769.70 779.96 35.79 o 6 8 0 3905.92 4041.73 140.86 o 7 8 0 3449.98 3186.54 127.05 o 8 8 0 731.19 765.65 50.33 o 9 8 0 112.48 164.56 32.56 o 10 8 0 65.43 94.11 28.73 o 11 8 0 264.36 193.76 44.45 o 1 9 0 1514.65 1417.40 55.44 o 2 9 0 2827.48 2760.16 143.46 o 3 9 0 4103.79 4140.91 151.28 o 4 9 0 5456.30 5194.58 161.52 o 5 9 0 2292.56 2302.76 100.68 o 6 9 0 473.01 515.13 41.75 o 7 9 0 127.48 170.00 31.37 o 8 9 0 1112.91 1164.92 88.86 o 9 9 0 1512.16 1562.96 112.86 o 10 9 0 1464.16 1432.04 115.94 o 0 10 0 1397.71 1466.86 87.20 o 1 10 0 1112.29 1202.42 67.60 o 2 10 0 1135.37 1067.02 92.89 o 3 10 0 84.24 78.24 18.63 o 4 10 0 398.00 446.08 40.95 o 5 10 0 1208.40 1259.86 71.74 o 6 10 0 1709.17 1681.39 105.17 o 7 10 0 1156.07 1133.76 88.56 o 8 10 0 700.54 634.29 75.22 o 9 10 0 154.08 152.73 37.54 o 1 11 0 2.13 47.39 36.70 o 2 11 0 4.30 -11.47 20.74 o 3 11 0 100.96 180.73 58.81 o 4 11 0 300.27 318.40 86.90 o 5 11 0 12.00 43.31 20.15 o 6 11 0 0.67 22.10 23.85 o 7 11 0 1.80 -2.51 51.96 o 0 12 0 638.08 654.18 109.68 o 1 12 0 208.48 266.94 50.41 o 2 12 0 4.58 7.15 18.89 o 3 12 0 0.02 -16.04 21.60 o 4 12 0 107.31 120.41 44.34 o 5 12 0 275.15 370.65 87.33 o -15 1 1 293.67 338.06 72.47 o -14 1 1 1015.67 1144.32 119.88 o -13 1 1 438.30 622.21 74.52 o -12 1 1 241.81 265.32 43.56 o -11 1 1 552.49 661.27 59.15 o -10 1 1 295.20 375.93 43.37 o -9 1 1 1136.13 1108.27 49.20 o -8 1 1 3553.94 3669.92 162.57 o -7 1 1 2263.47 2226.08 69.34 o -6 1 1 221.68 170.01 20.92 o -5 1 1 1022.82 1162.49 71.34 o -4 1 1 2654.25 2494.09 60.86 o -3 1 1 22746.55 23836.87 348.68 o -2 1 1 10285.20 10139.37 123.78 o -1 1 1 20397.39 20425.19 192.35 o 0 1 1 2998.93 2841.92 34.60 o 1 1 1 957.13 1147.66 20.07 o 2 1 1 1.26 64.65 6.48 o 3 1 1 6794.48 6741.71 115.71 o 4 1 1 6385.89 5828.24 163.35 o 5 1 1 10262.04 10014.79 183.47 o 6 1 1 3991.70 4403.99 133.47 o 7 1 1 948.78 928.47 82.37 o 8 1 1 488.41 518.81 33.49 o 9 1 1 218.39 210.04 28.47 o 10 1 1 194.89 324.90 41.18 o 11 1 1 2418.85 2810.26 168.40 o 12 1 1 707.35 862.13 85.86 o 13 1 1 157.46 204.93 51.19 o 14 1 1 177.87 206.95 52.80 o -15 2 1 110.18 161.17 52.13 o -14 2 1 474.22 533.20 77.16 o -13 2 1 1719.89 1992.83 147.26 o -12 2 1 3771.89 4405.37 258.10 o -11 2 1 5859.02 6530.36 326.10 o -10 2 1 2519.44 2648.64 120.93 o -9 2 1 28.55 54.63 13.63 o -8 2 1 141.62 173.31 17.01 o -7 2 1 6179.25 6641.74 221.92 o -6 2 1 7593.21 7330.90 266.81 o -5 2 1 20988.73 21041.44 378.06 o -4 2 1 23364.65 23231.42 574.71 o -3 2 1 4121.19 3792.44 130.94 o -2 2 1 1649.84 2037.12 45.68 o -1 2 1 9161.98 9689.86 151.03 o 0 2 1 2363.43 1606.47 28.13 o 1 2 1 15515.17 14174.20 169.59 o 2 2 1 10607.37 9362.80 263.90 o 3 2 1 10683.97 10290.02 170.34 o 4 2 1 16.42 51.88 12.55 o 5 2 1 2784.08 3079.73 107.81 o 6 2 1 4886.07 4859.42 150.51 o 7 2 1 11571.14 13924.01 443.84 o 8 2 1 6886.39 6956.19 430.84 o 9 2 1 6268.45 6218.06 460.65 o 10 2 1 983.38 1144.51 83.08 o 11 2 1 12.98 43.10 24.33 o 12 2 1 1101.75 1160.99 102.09 o 13 2 1 2035.24 2207.96 167.91 o 14 2 1 1848.22 1961.40 175.66 o -14 3 1 638.83 665.77 87.03 o -13 3 1 646.57 673.19 75.83 o -12 3 1 21.63 94.10 33.24 o -11 3 1 108.78 141.04 29.84 o -10 3 1 946.93 1017.35 87.11 o -9 3 1 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1228.75 66.58 o -6 8 1 706.87 732.58 42.95 o -5 8 1 1085.19 1099.74 58.10 o -4 8 1 688.59 704.67 42.74 o -3 8 1 202.86 183.88 21.20 o -2 8 1 143.49 171.45 24.17 o -1 8 1 396.26 386.93 20.52 o 0 8 1 1625.23 1558.86 54.02 o 1 8 1 3659.50 3722.75 134.69 o 2 8 1 2359.22 2351.91 78.60 o 3 8 1 2543.03 2493.50 105.70 o 4 8 1 366.13 377.33 24.74 o 5 8 1 9.63 16.47 10.34 o 6 8 1 63.01 123.23 15.78 o 7 8 1 1965.61 1942.47 90.84 o 8 8 1 1304.60 1232.49 70.92 o 9 8 1 873.06 772.54 58.67 o 10 8 1 256.29 186.88 35.07 o 11 8 1 43.64 9.02 26.30 o -10 9 1 0.01 21.66 23.03 o -9 9 1 67.40 77.21 29.70 o -8 9 1 168.66 200.81 36.95 o -7 9 1 32.08 41.40 21.48 o -6 9 1 5.75 6.37 15.54 o -5 9 1 3.38 46.72 17.92 o -4 9 1 13.50 36.07 14.91 o -3 9 1 629.94 616.15 47.14 o -2 9 1 42.68 83.09 21.18 o -1 9 1 3.82 47.70 23.01 o 0 9 1 0.07 26.92 19.90 o 1 9 1 8.05 9.93 8.82 o 2 9 1 162.22 185.02 17.44 o 3 9 1 591.69 499.09 35.42 o 4 9 1 0.76 -8.18 8.18 o 5 9 1 83.05 69.19 14.26 o 6 9 1 80.44 101.06 16.46 o 7 9 1 22.71 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