#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208801.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_2208801_Fobs loop_ _publ_author_name 'Schuy, Andrea' 'Ruschewitz, Uwe' _publ_section_title ; Poly[\m~4~-isonicotinato-\m~3~-nitrato-barium(II)] ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m992 _journal_page_last m993 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 93.525 _cell_angle_beta 106.058 _cell_angle_gamma 96.254 _cell_length_a 5.6416 _cell_length_b 8.0487 _cell_length_c 9.7998 _exptl_crystal_F_000 300.00 _reflns_d_resolution_high 0.6674 _[local]_cod_data_source_file bt2044Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sg40-a in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 124.49 _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' 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 2778.52 2847.24 28.09 o 2 0 0 3430.92 3204.43 39.79 o 3 0 0 2606.42 2449.03 23.68 o 4 0 0 80.71 77.68 8.26 o 5 0 0 2868.74 2815.49 82.73 o 6 0 0 457.78 476.33 10.53 o 7 0 0 58.12 61.90 9.63 o 8 0 0 197.35 99.88 12.73 o -8 1 0 4.61 0.62 10.97 o -7 1 0 436.61 485.82 12.06 o -6 1 0 105.99 117.07 9.94 o -5 1 0 410.67 394.32 9.87 o -4 1 0 3056.58 2891.07 52.82 o -3 1 0 268.01 237.11 7.40 o -2 1 0 7445.53 6871.66 305.42 o -1 1 0 759.36 628.94 96.97 o 0 1 0 503.12 530.37 19.91 o 1 1 0 6060.85 6235.38 53.12 o 2 1 0 4813.47 4449.16 128.21 o 3 1 0 1171.76 1110.90 28.70 o 4 1 0 1647.09 1617.84 19.17 o 5 1 0 53.61 49.88 8.18 o 6 1 0 618.83 689.91 15.67 o 7 1 0 429.99 407.68 54.54 o -8 2 0 277.12 253.02 15.80 o -7 2 0 0.60 4.17 8.73 o -6 2 0 1200.58 1226.45 29.67 o -5 2 0 354.29 357.71 7.93 o -4 2 0 379.66 369.29 7.27 o -3 2 0 3754.35 3462.80 88.60 o -2 2 0 1531.59 1387.35 12.95 o -1 2 0 4557.44 4570.84 29.72 o 0 2 0 9343.00 10595.84 230.83 o 1 2 0 3567.99 3527.42 96.07 o 2 2 0 2733.23 2540.63 23.81 o 3 2 0 1916.23 1852.32 19.74 o 4 2 0 361.61 368.41 16.90 o 5 2 0 881.15 939.54 15.23 o -8 3 0 173.70 141.39 39.39 o -7 3 0 434.60 487.94 25.99 o -6 3 0 32.71 23.74 6.96 o -5 3 0 1643.50 1628.06 47.39 o -4 3 0 2388.47 2347.70 13.94 o -3 3 0 1109.98 1150.67 28.13 o -2 3 0 7690.89 7637.83 113.34 o -1 3 0 3216.82 3031.56 18.25 o 0 3 0 6734.30 7344.39 32.21 o 1 3 0 7286.95 7501.82 43.28 o 2 3 0 19.58 24.53 11.53 o 3 3 0 1680.28 1676.06 18.36 o 4 3 0 1314.50 1336.87 16.41 o 5 3 0 168.87 190.48 11.75 o 6 3 0 681.84 789.75 19.88 o -7 4 0 66.95 61.99 9.17 o -6 4 0 1048.03 1093.01 16.58 o -5 4 0 257.10 241.97 8.82 o -4 4 0 1782.49 1573.72 127.69 o -3 4 0 2532.97 2384.80 63.27 o -2 4 0 30.95 44.72 7.38 o -1 4 0 3341.15 3187.38 23.71 o 0 4 0 4018.93 4229.90 60.88 o 1 4 0 543.57 509.82 12.32 o 2 4 0 2038.21 1792.25 29.63 o 3 4 0 189.67 195.39 12.59 o 4 4 0 591.47 617.13 13.48 o 5 4 0 864.25 969.11 15.53 o 6 4 0 31.06 39.13 12.57 o -7 5 0 356.30 376.20 10.22 o -6 5 0 114.20 128.32 8.27 o -5 5 0 729.39 795.57 12.99 o -4 5 0 432.19 440.58 11.68 o -3 5 0 740.89 747.30 19.48 o -2 5 0 6231.70 6328.10 20.92 o -1 5 0 160.30 157.58 9.12 o 0 5 0 712.64 686.15 18.68 o 1 5 0 2061.15 2003.72 70.96 o 2 5 0 10.84 12.77 7.61 o 3 5 0 3136.90 3186.35 21.06 o 4 5 0 203.63 213.11 12.24 o 5 5 0 148.24 179.92 12.60 o 6 5 0 249.99 289.14 14.51 o -7 6 0 302.73 326.24 23.25 o -6 6 0 665.62 673.12 32.06 o -5 6 0 0.30 2.43 7.38 o -4 6 0 1537.88 1555.09 14.98 o -3 6 0 362.60 354.18 11.79 o -2 6 0 825.75 822.74 9.77 o -1 6 0 3197.43 3176.70 22.06 o 0 6 0 440.44 416.75 22.10 o 1 6 0 1392.87 1315.82 44.95 o 2 6 0 394.77 411.44 12.17 o 3 6 0 111.42 103.05 11.65 o 4 6 0 797.67 870.39 15.10 o 5 6 0 361.35 394.75 18.94 o 6 6 0 71.33 80.35 14.85 o -7 7 0 66.77 35.29 8.72 o -6 7 0 280.16 300.17 10.59 o -5 7 0 1036.84 1089.34 10.50 o -4 7 0 20.68 13.41 10.15 o -3 7 0 1641.64 1688.30 16.10 o -2 7 0 1221.30 1141.41 14.92 o -1 7 0 129.31 141.00 11.31 o 0 7 0 1766.73 1788.39 15.84 o 1 7 0 333.70 326.90 8.32 o 2 7 0 519.33 499.20 31.41 o 3 7 0 917.32 940.11 15.04 o 4 7 0 7.13 30.51 11.88 o 5 7 0 367.96 381.24 14.76 o -6 8 0 234.83 263.77 9.75 o -5 8 0 144.39 165.86 10.39 o -4 8 0 581.49 674.03 11.52 o -3 8 0 105.58 118.63 14.67 o -2 8 0 633.53 668.47 9.24 o -1 8 0 1590.24 1634.02 33.54 o 0 8 0 3.93 5.43 8.74 o 1 8 0 1016.56 1044.19 49.97 o 2 8 0 263.97 282.99 14.92 o 3 8 0 262.60 266.67 17.17 o 4 8 0 540.84 542.01 14.87 o 5 8 0 43.15 11.92 14.84 o -6 9 0 235.51 203.88 33.85 o -5 9 0 271.37 295.18 13.91 o -4 9 0 11.32 11.45 8.38 o -3 9 0 1008.59 1061.59 13.41 o -2 9 0 163.76 169.80 9.52 o -1 9 0 396.80 425.69 8.81 o 0 9 0 516.02 562.41 29.84 o 1 9 0 29.86 25.64 6.84 o 2 9 0 447.75 429.90 19.40 o 3 9 0 269.96 267.82 13.52 o 4 9 0 31.97 22.73 19.59 o -5 10 0 365.76 377.78 22.10 o -4 10 0 316.80 344.30 11.42 o -3 10 0 78.06 77.98 11.88 o -2 10 0 545.87 572.59 29.66 o -1 10 0 222.67 233.06 14.41 o 0 10 0 216.86 232.31 8.33 o 1 10 0 626.72 636.95 44.69 o 2 10 0 7.38 7.72 8.88 o 3 10 0 180.04 162.55 14.62 o -4 11 0 131.04 85.80 41.85 o -3 11 0 361.38 230.06 79.66 o -2 11 0 28.18 15.27 8.54 o -1 11 0 314.47 317.09 16.43 o 0 11 0 139.85 146.68 8.75 o 1 11 0 69.64 58.07 8.36 o 2 11 0 244.09 213.65 39.76 o -1 12 0 41.49 28.96 8.72 o 1 -12 1 23.23 15.34 10.43 o -2 -11 1 174.75 104.87 35.96 o -1 -11 1 90.30 72.61 9.06 o 0 -11 1 170.44 156.74 15.92 o 1 -11 1 585.45 582.82 11.38 o 2 -11 1 2.95 13.67 8.11 o 3 -11 1 280.67 270.12 13.89 o 4 -11 1 205.33 167.49 95.71 o -3 -10 1 240.68 287.19 14.29 o -2 -10 1 5.61 5.26 7.96 o -1 -10 1 381.86 405.38 18.62 o 0 -10 1 471.30 520.62 19.73 o 1 -10 1 53.67 47.29 6.85 o 2 -10 1 432.81 461.01 8.85 o 3 -10 1 57.62 58.94 10.50 o 4 -10 1 191.06 181.04 7.89 o 5 -10 1 339.86 247.91 57.23 o -4 -9 1 138.05 9.88 14.27 o -3 -9 1 73.33 47.08 17.52 o -2 -9 1 659.42 661.87 57.15 o -1 -9 1 1.92 8.78 7.29 o 0 -9 1 698.78 724.22 27.88 o 1 -9 1 1083.75 1068.38 39.61 o 2 -9 1 17.08 14.19 7.96 o 3 -9 1 880.63 903.05 48.53 o 4 -9 1 207.35 207.92 7.86 o 5 -9 1 115.71 99.45 8.15 o -5 -8 1 10.35 6.39 13.98 o -4 -8 1 400.19 463.78 13.78 o -3 -8 1 306.13 333.87 12.96 o -2 -8 1 134.64 136.18 11.92 o -1 -8 1 1183.57 1195.61 26.95 o 0 -8 1 35.62 34.38 7.92 o 1 -8 1 811.89 791.35 10.03 o 2 -8 1 902.33 951.15 15.62 o 3 -8 1 1.40 11.19 7.22 o 4 -8 1 922.81 947.31 14.25 o 5 -8 1 226.14 219.99 11.24 o 6 -8 1 125.03 82.25 17.83 o -6 -7 1 29.87 24.57 15.10 o -5 -7 1 375.74 410.95 14.66 o -4 -7 1 17.88 26.88 11.53 o -3 -7 1 966.70 1124.09 15.04 o -2 -7 1 631.11 624.57 41.72 o -1 -7 1 2.52 6.69 6.90 o 0 -7 1 2552.71 2631.51 16.04 o 1 -7 1 1186.55 1179.55 10.33 o 2 -7 1 1024.92 997.64 9.65 o 3 -7 1 976.37 1002.88 28.83 o 4 -7 1 67.11 64.05 7.29 o 5 -7 1 446.60 482.05 16.70 o 6 -7 1 506.99 506.38 53.41 o -6 -6 1 209.66 206.26 15.19 o -5 -6 1 79.94 85.47 12.57 o -4 -6 1 763.43 878.63 14.03 o -3 -6 1 325.86 385.36 12.50 o -2 -6 1 1304.24 1315.38 38.47 o -1 -6 1 3327.10 3296.70 36.87 o 0 -6 1 27.28 35.69 6.31 o 1 -6 1 1916.80 1838.53 16.33 o 2 -6 1 1834.18 1775.53 24.43 o 3 -6 1 189.31 169.83 7.40 o 4 -6 1 2780.22 2733.07 37.36 o 5 -6 1 210.61 202.06 11.05 o 6 -6 1 366.63 384.42 32.67 o 7 -6 1 457.67 408.36 163.89 o -6 -5 1 456.59 466.59 14.64 o -5 -5 1 369.11 415.91 12.65 o -4 -5 1 143.63 125.33 15.10 o -3 -5 1 1936.17 1916.59 17.64 o -2 -5 1 545.76 516.17 9.50 o -1 -5 1 993.19 938.95 9.46 o 0 -5 1 2842.56 2836.03 15.97 o 1 -5 1 605.20 609.34 10.46 o 2 -5 1 2015.88 1838.04 38.92 o 3 -5 1 1641.12 1676.19 49.08 o 4 -5 1 112.98 115.29 7.58 o 5 -5 1 805.22 810.63 8.54 o 6 -5 1 243.94 263.07 15.83 o 7 -5 1 99.59 92.94 10.79 o -6 -4 1 28.05 32.34 11.85 o -5 -4 1 410.04 462.22 12.67 o -4 -4 1 1111.60 1195.61 14.80 o -3 -4 1 80.37 86.29 11.45 o -2 -4 1 5138.17 4934.67 180.72 o -1 -4 1 3832.55 3736.11 77.65 o 0 -4 1 757.27 756.27 12.49 o 1 -4 1 3971.25 3805.69 34.89 o 2 -4 1 10.28 2.85 8.41 o 3 -4 1 1892.09 1895.61 25.06 o 4 -4 1 2108.71 2007.13 13.12 o 5 -4 1 53.61 43.64 6.38 o 6 -4 1 611.26 683.29 12.95 o 7 -4 1 162.74 170.46 9.80 o -6 -3 1 1003.93 1128.44 16.58 o -5 -3 1 950.31 987.80 14.44 o -4 -3 1 1073.47 1100.28 14.81 o -3 -3 1 3023.26 3050.12 22.28 o -2 -3 1 2.44 5.58 10.40 o -1 -3 1 5297.95 5074.92 132.33 o 0 -3 1 10815.70 12532.97 321.19 o 1 -3 1 14.86 12.52 9.33 o 2 -3 1 3485.17 3100.70 15.93 o 3 -3 1 471.26 423.67 8.75 o 4 -3 1 1379.73 1305.07 25.03 o 5 -3 1 2098.02 1994.60 151.59 o 6 -3 1 20.40 22.50 7.95 o 7 -3 1 354.78 408.63 13.81 o -5 -2 1 1489.71 1589.84 16.99 o -4 -2 1 958.95 918.80 21.80 o -3 -2 1 95.75 87.17 13.25 o -2 -2 1 8134.68 8121.02 51.38 o -1 -2 1 2999.64 2829.14 40.52 o 0 -2 1 3362.95 3523.86 74.31 o 1 -2 1 6390.85 6119.01 166.96 o 2 -2 1 344.02 344.06 8.95 o 3 -2 1 4526.83 4335.06 140.86 o 4 -2 1 1678.22 1630.68 36.64 o 5 -2 1 290.59 304.92 8.51 o 6 -2 1 802.69 853.81 15.80 o 7 -2 1 82.07 86.48 9.34 o -7 -1 1 218.31 235.52 14.92 o -6 -1 1 771.61 815.37 23.71 o -5 -1 1 54.84 61.86 7.16 o -4 -1 1 1748.90 1739.91 22.67 o -3 -1 1 3528.56 3326.07 67.36 o -2 -1 1 1474.38 1417.75 16.22 o -1 -1 1 5363.40 5652.95 70.97 o 0 -1 1 754.57 784.63 13.95 o 1 -1 1 851.40 787.15 22.08 o 2 -1 1 4353.88 3932.77 63.87 o 3 -1 1 253.07 280.49 7.35 o 4 -1 1 1807.56 1775.98 37.20 o 5 -1 1 937.63 973.77 14.83 o 6 -1 1 1.81 9.11 8.31 o 7 -1 1 589.32 626.25 53.61 o -8 0 1 338.60 199.90 34.91 o -7 0 1 273.49 300.48 10.60 o -6 0 1 366.51 383.74 9.20 o -5 0 1 3603.09 3564.77 86.96 o -4 0 1 186.81 201.48 8.07 o -3 0 1 2745.87 2636.70 78.28 o -2 0 1 5122.58 4930.57 70.07 o -1 0 1 1216.26 1244.08 19.88 o 0 0 1 9857.44 11519.90 367.07 o 1 0 1 919.81 850.54 23.75 o 2 0 1 984.52 870.66 21.78 o 3 0 1 2683.57 2365.13 14.50 o 4 0 1 703.30 702.79 13.69 o 5 0 1 1392.56 1486.87 18.15 o 6 0 1 578.16 626.87 25.70 o 7 0 1 11.21 8.67 11.31 o -8 1 1 1.35 3.86 10.42 o -7 1 1 469.66 396.22 74.99 o -6 1 1 587.95 606.92 14.80 o -5 1 1 56.17 66.16 6.26 o -4 1 1 4288.26 4153.94 36.76 o -3 1 1 1938.24 1890.92 30.48 o -2 1 1 2040.52 1849.86 48.41 o -1 1 1 7670.91 8112.72 168.45 o 0 1 1 606.79 642.34 21.88 o 1 1 1 15498.35 15219.65 558.93 o 2 1 1 6123.78 5920.90 129.80 o 3 1 1 1087.77 1072.64 28.47 o 4 1 1 2854.27 2924.25 18.99 o 5 1 1 379.08 390.04 14.30 o 6 1 1 366.73 403.95 12.84 o 7 1 1 523.74 467.57 53.10 o -8 2 1 367.00 316.22 13.11 o -7 2 1 131.81 136.24 7.31 o -6 2 1 871.06 883.40 35.58 o -5 2 1 765.75 779.54 17.64 o -4 2 1 10.24 7.93 6.77 o -3 2 1 3251.29 2950.46 33.79 o -2 2 1 6062.92 5841.08 69.41 o -1 2 1 2421.48 2266.88 22.20 o 0 2 1 19.14 27.91 13.48 o 1 2 1 232.94 279.47 18.35 o 2 2 1 2361.79 2177.23 67.84 o 3 2 1 4020.30 3920.79 203.93 o 4 2 1 16.02 20.00 10.26 o 5 2 1 642.87 653.09 14.18 o -8 3 1 113.68 85.23 12.83 o -7 3 1 719.83 764.77 9.88 o -6 3 1 395.54 405.85 7.54 o -5 3 1 730.20 716.22 8.53 o -4 3 1 2493.39 2434.15 46.81 o -3 3 1 273.74 270.50 11.36 o -2 3 1 3005.92 2844.99 22.73 o -1 3 1 4217.42 4102.25 77.21 o 0 3 1 7.05 2.26 9.48 o 1 3 1 6301.38 6461.77 197.48 o 2 3 1 591.00 558.19 12.78 o 3 3 1 1101.23 1078.39 16.37 o 4 3 1 2203.28 2242.90 19.85 o 5 3 1 79.17 90.35 11.12 o 6 3 1 383.73 441.01 14.53 o -8 4 1 260.72 226.07 35.41 o -7 4 1 15.61 13.33 7.77 o -6 4 1 920.62 942.60 12.05 o -5 4 1 961.49 896.83 40.13 o -4 4 1 731.59 609.69 76.71 o -3 4 1 3460.94 3515.87 22.11 o -2 4 1 176.12 150.49 11.17 o -1 4 1 4133.56 4124.04 30.13 o 0 4 1 5080.75 5014.16 279.18 o 1 4 1 2729.41 2778.26 37.26 o 2 4 1 5306.15 4832.47 304.19 o 3 4 1 662.83 679.76 14.85 o 4 4 1 256.89 251.45 12.36 o 5 4 1 1039.59 1145.43 16.39 o 6 4 1 7.61 11.71 12.92 o -7 5 1 616.73 653.25 18.71 o -6 5 1 9.02 8.79 6.37 o -5 5 1 699.85 700.52 15.55 o -4 5 1 1002.51 973.51 10.04 o -3 5 1 115.19 101.22 7.76 o -2 5 1 4721.66 3832.84 684.71 o -1 5 1 199.31 187.22 10.13 o 0 5 1 515.81 475.55 10.20 o 1 5 1 1790.08 1754.23 30.89 o 2 5 1 290.33 268.04 11.34 o 3 5 1 1960.66 1966.91 18.21 o 4 5 1 525.48 551.29 14.05 o 5 5 1 8.45 7.56 12.42 o 6 5 1 192.85 205.54 20.55 o -7 6 1 117.69 111.38 14.77 o -6 6 1 772.28 802.21 10.77 o -5 6 1 23.76 28.80 8.79 o -4 6 1 716.40 724.34 9.04 o -3 6 1 843.53 797.45 51.16 o -2 6 1 5.04 11.73 7.93 o -1 6 1 3532.99 3597.38 16.62 o 0 6 1 1312.78 1386.99 44.62 o 1 6 1 815.09 836.07 41.27 o 2 6 1 2129.21 2025.48 62.25 o 3 6 1 372.61 374.50 12.82 o 4 6 1 522.57 556.69 14.01 o 5 6 1 460.91 496.56 15.01 o 6 6 1 2.64 0.01 14.93 o -7 7 1 113.57 75.34 22.66 o -6 7 1 54.25 44.70 8.76 o -5 7 1 1065.80 1107.55 10.56 o -4 7 1 310.07 305.24 9.27 o -3 7 1 1557.80 1572.55 11.43 o -2 7 1 809.61 794.26 9.74 o -1 7 1 33.21 27.40 8.73 o 0 7 1 2064.34 2230.46 111.08 o 1 7 1 1083.79 1109.09 66.88 o 2 7 1 444.61 434.81 23.90 o 3 7 1 450.63 435.64 12.87 o 4 7 1 56.15 54.60 12.13 o 5 7 1 132.36 109.14 14.72 o -6 8 1 369.46 400.28 10.20 o -5 8 1 98.46 96.78 18.94 o -4 8 1 824.49 736.49 153.95 o -3 8 1 563.74 576.55 43.28 o -2 8 1 315.94 322.04 8.57 o -1 8 1 1619.23 1612.49 81.79 o 0 8 1 12.50 40.05 13.85 o 1 8 1 613.91 584.61 29.40 o 2 8 1 983.05 945.51 61.67 o 3 8 1 18.23 12.94 12.02 o 4 8 1 279.45 297.26 14.30 o 5 8 1 45.74 29.65 15.49 o -6 9 1 113.64 93.97 10.56 o -5 9 1 357.45 363.93 10.32 o -4 9 1 1.99 10.88 8.54 o -3 9 1 668.91 740.77 10.02 o -2 9 1 597.47 637.33 12.15 o -1 9 1 131.91 124.16 12.91 o 0 9 1 959.23 1035.65 51.22 o 1 9 1 222.57 218.51 16.53 o 2 9 1 267.51 242.46 18.42 o 3 9 1 451.56 415.25 14.87 o 4 9 1 2.40 1.98 14.25 o -5 10 1 145.10 129.69 22.00 o -4 10 1 557.65 561.07 12.05 o -3 10 1 7.97 5.07 10.32 o -2 10 1 386.66 414.39 9.68 o -1 10 1 368.65 382.36 21.99 o 0 10 1 25.28 19.46 9.17 o 1 10 1 532.15 526.58 40.59 o 2 10 1 74.78 55.16 9.28 o 3 10 1 14.68 3.83 14.47 o -4 11 1 94.44 57.04 37.66 o -3 11 1 436.30 461.24 55.17 o -2 11 1 40.07 39.24 9.72 o -1 11 1 198.26 185.26 39.37 o 0 11 1 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