# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' 65 in Cmmm '[CdBr2(4,4'-Bipy)]n'' _shelx_refln_list_code 4 _shelx_F_calc_maximum 161.31 _exptl_crystal_F_000 400.00 _reflns_d_resolution_high 0.8301 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z' _cell_length_a 11.7874 _cell_length_b 12.5541 _cell_length_c 3.9242 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _shelx_F_squared_multiplier 1.000 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 6 0 0 15196.02 14686.93 79.00 o 8 0 0 17310.96 17249.72 49.43 o 10 0 0 7478.65 7895.34 132.63 o 12 0 0 4178.27 4319.33 56.90 o 14 0 0 2629.42 2594.37 59.44 o 3 1 0 21478.69 21146.47 181.98 o 5 1 0 24211.41 25006.71 314.86 o 7 1 0 8682.72 8755.14 43.75 o 9 1 0 5546.90 5622.23 41.76 o 11 1 0 5612.39 5535.81 41.00 o 13 1 0 1783.29 1812.69 28.02 o 2 2 0 215.14 190.39 1.85 o 4 2 0 1567.23 1575.47 10.31 o 6 2 0 351.72 337.64 6.85 o 8 2 0 530.51 559.96 16.77 o 10 2 0 453.37 441.58 10.31 o 12 2 0 234.17 239.98 10.96 o 14 2 0 341.03 346.18 23.01 o 1 3 0 1481.64 1542.11 10.11 o 3 3 0 2816.30 2841.17 21.27 o 5 3 0 116.48 122.83 2.92 o 7 3 0 232.73 192.39 4.66 o 9 3 0 19.86 19.46 3.89 o 11 3 0 14.68 16.89 4.01 o 13 3 0 21.99 21.37 9.95 o 0 4 0 132.46 130.83 3.92 o 2 4 0 256.13 256.37 5.13 o 4 4 0 98.41 104.63 3.36 o 6 4 0 178.37 200.70 3.14 o 8 4 0 495.52 435.44 7.66 o 10 4 0 247.18 206.79 8.68 o 12 4 0 49.31 45.98 9.42 o 1 5 0 11034.08 10669.19 55.89 o 3 5 0 2720.56 2453.50 19.69 o 5 5 0 7001.05 7131.22 27.66 o 7 5 0 4584.31 4576.04 21.71 o 9 5 0 5092.09 5179.26 40.29 o 11 5 0 1198.13 1240.55 34.82 o 13 5 0 804.49 745.77 37.00 o 0 6 0 19168.20 18941.17 178.08 o 2 6 0 26020.39 25287.14 392.91 o 4 6 0 18128.43 18002.68 75.17 o 6 6 0 14977.29 14728.10 98.31 o 8 6 0 3656.87 3613.59 31.76 o 10 6 0 6935.36 7409.78 76.12 o 12 6 0 3010.08 3110.46 127.08 o 1 7 0 16265.62 16010.69 76.96 o 3 7 0 9054.27 8495.42 49.23 o 5 7 0 12407.86 12805.05 58.40 o 7 7 0 7727.19 7742.38 51.52 o 9 7 0 7211.32 7476.07 56.17 o 11 7 0 2777.09 2808.83 96.20 o 0 8 0 3349.66 3281.11 38.67 o 2 8 0 2178.70 2151.11 27.00 o 4 8 0 1820.45 1807.30 15.62 o 6 8 0 1594.28 1551.66 44.69 o 8 8 0 388.49 378.63 11.13 o 10 8 0 959.08 941.20 23.46 o 12 8 0 384.91 360.51 59.75 o 1 9 0 442.45 400.39 9.52 o 3 9 0 258.46 252.31 7.20 o 5 9 0 17.93 22.52 5.69 o 7 9 0 85.34 78.52 6.38 o 9 9 0 9.42 9.20 5.16 o 11 9 0 59.07 59.73 12.12 o 0 10 0 245.20 214.21 11.47 o 2 10 0 558.71 535.44 12.12 o 4 10 0 144.87 125.90 5.73 o 6 10 0 251.75 199.32 9.29 o 8 10 0 10.92 7.22 5.55 o 10 10 0 25.66 28.30 13.65 o 1 11 0 371.40 348.50 12.12 o 3 11 0 916.12 900.45 13.82 o 5 11 0 1340.72 1222.89 23.57 o 7 11 0 450.88 447.20 14.36 o 9 11 0 295.48 282.71 14.97 o 0 12 0 8733.52 9210.10 68.55 o 2 12 0 3369.26 3441.12 39.29 o 4 12 0 4164.45 4278.12 43.71 o 6 12 0 2217.95 2271.22 30.64 o 8 12 0 2755.54 2754.38 32.10 o 1 13 0 4046.24 4198.92 50.08 o 3 13 0 3907.63 4084.09 48.72 o 5 13 0 4295.99 4369.39 39.80 o 7 13 0 2650.84 2697.89 49.08 o 0 14 0 1686.97 1751.12 35.43 o 2 14 0 1049.21 1117.29 25.49 o 4 14 0 1216.77 1210.53 22.85 o 1 15 0 6.72 10.41 18.61 o 0 0 1 5687.64 5747.65 35.57 o 2 0 1 4739.10 4988.11 29.63 o 4 0 1 518.45 522.37 6.67 o 6 0 1 1573.89 1606.01 18.22 o 8 0 1 46.51 30.21 3.20 o 10 0 1 137.79 114.09 5.46 o 12 0 1 51.65 48.03 6.01 o 1 1 1 188.63 211.13 2.41 o 3 1 1 182.96 184.19 2.99 o 5 1 1 1864.53 1963.04 9.19 o 7 1 1 129.99 137.78 3.80 o 9 1 1 161.75 165.52 4.63 o 11 1 1 649.46 578.77 9.25 o 13 1 1 79.12 75.70 5.68 o 2 2 1 10593.80 10611.46 57.72 o 4 2 1 11982.06 12022.13 43.02 o 6 2 1 6291.36 6192.04 21.29 o 8 2 1 4595.57 4621.96 30.17 o 10 2 1 3222.64 3176.36 34.96 o 12 2 1 1691.67 1730.10 23.09 o 3 3 1 21089.77 20486.37 70.11 o 5 3 1 23263.40 23267.80 107.67 o 7 3 1 13626.86 13781.70 51.47 o 9 3 1 10199.49 10306.52 50.91 o 11 3 1 5505.59 5630.84 38.70 o 13 3 1 2521.07 2490.50 30.35 o 0 4 1 18346.61 18540.05 83.87 o 2 4 1 20323.33 20290.91 60.71 o 4 4 1 15349.48 15296.34 64.48 o 6 4 1 11426.91 11448.08 40.66 o 8 4 1 3503.36 3420.97 18.46 o 10 4 1 5283.87 5304.79 37.02 o 12 4 1 2440.67 2417.12 31.72 o 1 5 1 2471.99 2495.38 13.24 o 3 5 1 167.96 109.76 3.44 o 5 5 1 1934.45 1908.37 15.79 o 7 5 1 1208.53 1185.61 13.45 o 9 5 1 1887.54 1834.79 18.47 o 11 5 1 319.17 314.30 12.02 o 13 5 1 235.53 188.38 11.10 o 0 6 1 809.65 812.77 9.61 o 2 6 1 120.78 89.89 2.28 o 4 6 1 233.61 207.48 4.53 o 6 6 1 52.40 44.42 3.38 o 8 6 1 1236.95 1223.31 11.79 o 10 6 1 32.38 38.48 5.21 o 12 6 1 8.93 14.46 7.87 o 1 7 1 74.07 60.85 2.46 o 3 7 1 657.43 665.75 6.76 o 5 7 1 22.56 37.70 3.17 o 7 7 1 15.12 16.65 2.78 o 9 7 1 161.67 157.05 6.31 o 11 7 1 5.20 15.28 7.28 o 0 8 1 3942.00 3969.57 26.86 o 2 8 1 2642.78 2612.71 17.36 o 4 8 1 2271.57 2188.88 18.54 o 6 8 1 1878.97 1816.90 15.35 o 8 8 1 602.87 593.40 10.86 o 10 8 1 1104.46 1093.04 21.70 o 1 9 1 8466.95 8421.42 33.07 o 3 9 1 7914.81 7998.78 48.19 o 5 9 1 8508.96 8446.95 56.28 o 7 9 1 4854.25 4990.52 31.56 o 9 9 1 3765.39 3784.90 33.80 o 11 9 1 2802.64 2902.27 52.08 o 0 10 1 13056.54 13316.48 73.57 o 2 10 1 6347.36 6422.07 32.00 o 4 10 1 6591.52 6659.38 65.67 o 6 10 1 4277.40 4316.81 32.32 o 8 10 1 3954.63 3989.12 42.18 o 10 10 1 2210.56 2162.22 29.96 o 1 11 1 948.53 912.02 9.83 o 3 11 1 1472.01 1445.90 14.94 o 5 11 1 1910.17 1805.75 35.32 o 7 11 1 829.88 802.83 19.16 o 9 11 1 581.27 563.29 22.65 o 0 12 1 250.73 225.17 8.39 o 2 12 1 166.49 148.24 6.73 o 4 12 1 12.68 17.81 4.84 o 6 12 1 88.55 76.77 5.83 o 8 12 1 16.34 16.93 5.52 o 1 13 1 283.17 263.16 8.80 o 3 13 1 203.12 194.52 7.99 o 5 13 1 21.78 31.58 6.14 o 0 14 1 361.97 303.10 14.66 o 2 14 1 131.04 123.81 8.05 o 4 14 1 224.19 205.36 8.33 o 2 0 2 17041.28 17027.99 536.42 o 4 0 2 17712.41 17891.72 103.19 o 6 0 2 10308.64 10662.13 107.38 o 8 0 2 8411.23 8786.50 68.27 o 10 0 2 5103.41 5133.89 45.97 o 12 0 2 2817.42 2882.95 108.08 o 1 1 2 9048.60 9046.31 78.61 o 3 1 2 8949.92 8960.00 48.15 o 5 1 2 10898.27 11066.00 81.82 o 7 1 2 5389.65 5374.10 39.20 o 9 1 2 3953.81 4070.77 52.09 o 11 1 2 3135.41 3122.64 31.81 o 0 2 2 2870.97 3043.11 26.99 o 2 2 2 338.20 315.79 6.23 o 4 2 2 705.31 702.56 9.18 o 6 2 2 277.48 246.35 5.26 o 8 2 2 189.05 186.81 7.29 o 10 2 2 319.22 295.95 9.44 o 12 2 2 168.11 157.33 7.52 o 1 3 2 743.25 753.58 8.46 o 3 3 2 1107.66 1141.32 10.48 o 5 3 2 96.59 70.06 3.42 o 7 3 2 160.72 141.37 4.23 o 9 3 2 15.76 13.50 4.20 o 11 3 2 9.55 14.81 4.25 o 0 4 2 45.57 59.13 3.70 o 2 4 2 26.14 29.72 2.78 o 4 4 2 30.33 36.69 2.57 o 6 4 2 30.15 32.47 2.90 o 8 4 2 122.81 145.68 7.70 o 10 4 2 103.60 114.08 8.08 o 12 4 2 31.04 22.52 5.20 o 1 5 2 4681.23 4828.07 24.07 o 3 5 2 2350.06 2222.61 16.93 o 5 5 2 4115.26 4100.84 24.60 o 7 5 2 2616.45 2598.62 28.60 o 9 5 2 2679.44 2632.87 38.58 o 11 5 2 1029.60 982.71 17.56 o 0 6 2 13198.57 13142.32 65.20 o 2 6 2 12788.11 13338.34 60.08 o 4 6 2 10341.32 10562.50 42.01 o 6 6 2 8081.71 8307.58 40.62 o 8 6 2 3177.68 3112.81 31.22 o 10 6 2 4054.10 4157.46 64.93 o 1 7 2 8658.37 8815.05 34.67 o 3 7 2 6054.86 6149.80 29.17 o 5 7 2 7480.28 7538.98 36.50 o 7 7 2 4790.18 4783.19 37.70 o 9 7 2 4208.19 4108.10 41.13 o 11 7 2 2040.74 2039.85 30.12 o 0 8 2 2006.18 2006.46 22.18 o 2 8 2 1207.53 1129.25 10.75 o 4 8 2 1119.52 1054.76 12.77 o 6 8 2 878.60 800.67 11.41 o 8 8 2 306.76 315.27 10.97 o 10 8 2 602.80 568.29 16.54 o 1 9 2 245.56 239.93 5.23 o 3 9 2 205.63 165.82 5.65 o 5 9 2 13.78 11.45 3.04 o 7 9 2 39.40 45.99 4.85 o 9 9 2 8.07 14.39 7.30 o 0 10 2 34.51 54.92 4.71 o 2 10 2 240.89 245.09 6.96 o 4 10 2 85.34 75.29 5.34 o 6 10 2 114.83 121.55 6.55 o 8 10 2 28.01 19.65 5.42 o 1 11 2 326.72 299.71 8.10 o 3 11 2 452.63 424.02 9.84 o 5 11 2 772.61 701.03 13.04 o 7 11 2 346.07 334.14 11.11 o 0 12 2 4714.29 4778.95 70.28 o 2 12 2 2490.16 2479.75 22.64 o 4 12 2 2673.39 2674.19 23.16 o 6 12 2 1670.74 1663.33 20.04 o 1 13 2 2725.12 2822.04 27.21 o 3 13 2 2483.02 2397.68 23.23 o 0 0 3 30.21 45.53 14.00 o 2 0 3 545.95 448.57 16.65 o 4 0 3 235.66 216.58 12.13 o 6 0 3 301.75 246.60 8.39 o 8 0 3 165.87 164.81 8.64 o 10 0 3 25.85 24.85 11.19 o 1 1 3 11.64 19.25 4.75 o 3 1 3 12.00 17.51 7.81 o 5 1 3 285.82 241.62 6.77 o 7 1 3 79.89 77.15 5.38 o 9 1 3 153.92 163.63 7.92 o 0 2 3 6223.75 6293.47 53.22 o 2 2 3 3772.36 3784.37 30.05 o 4 2 3 3661.26 3725.88 40.35 o 6 2 3 2450.75 2443.25 35.26 o 8 2 3 1502.04 1402.33 36.76 o 10 2 3 1406.99 1362.37 25.37 o 1 3 3 8941.30 9178.94 79.59 o 3 3 3 7311.81 7475.37 65.33 o 5 3 3 7954.65 8416.99 49.09 o 7 3 3 5190.05 5338.99 65.01 o 9 3 3 4056.50 4249.39 59.77 o 0 4 3 7124.83 7568.89 77.26 o 2 4 3 5735.81 5870.03 33.35 o 4 4 3 5049.02 5245.06 55.67 o 6 4 3 3715.96 3791.96 31.67 o 8 4 3 1892.65 1839.27 39.05 o 10 4 3 1998.24 2015.41 30.53 o 1 5 3 481.64 440.10 10.38 o 3 5 3 228.45 225.04 7.48 o 5 5 3 719.09 672.94 12.64 o 7 5 3 426.47 399.52 12.49 o 9 5 3 556.91 460.84 13.86 o 0 6 3 81.75 61.44 6.84 o 2 6 3 163.28 172.14 6.18 o 4 6 3 116.35 116.52 5.28 o 6 6 3 83.45 81.17 5.99 o 8 6 3 203.94 166.24 9.13 o 1 7 3 79.11 87.58 5.04 o 3 7 3 144.05 116.09 5.35 o 5 7 3 10.84 14.51 4.27 o 7 7 3 7.61 14.04 4.90 o 0 8 3 1521.70 1620.56 25.00 o 2 8 3 961.10 865.78 13.18 o 4 8 3 911.57 836.66 15.06 o 6 8 3 674.86 600.50 13.39 o 8 8 3 319.40 337.87 12.72 o 1 9 3 3446.35 3514.29 27.82 o 3 9 3 3023.79 3123.34 35.87 o 5 9 3 3367.75 3406.58 26.04 o 7 9 3 2182.62 2137.84 37.88 o 0 10 3 4334.57 4619.28 56.81 o 2 10 3 2948.60 2941.15 22.84 o 4 10 3 2783.47 2857.64 25.10 o 1 11 3 511.20 487.52 13.12 o 3 11 3 496.57 452.47 11.82 o 0 0 4 6039.47 5730.77 89.79 o 2 0 4 4440.12 4672.84 97.35 o 4 0 4 4046.35 4160.77 55.24 o 6 0 4 2883.29 2980.65 83.18 o 1 1 4 2197.83 2249.55 24.86 o 3 1 4 1917.44 1751.15 28.12 o 5 1 4 2328.03 2153.29 29.74 o 7 1 4 1518.40 1444.72 72.60 o 0 2 4 351.70 250.49 12.84 o 2 2 4 116.80 114.00 6.94 o 4 2 4 142.88 128.86 7.60 o 6 2 4 84.39 88.41 7.96 o 1 3 4 223.46 202.54 8.51 o 3 3 4 235.14 213.82 12.30 o 5 3 4 32.96 45.10 5.59 o 7 3 4 35.78 31.81 6.04 o 0 4 4 36.84 37.76 6.22 o 2 4 4 5.39 24.54 9.53 o 4 4 4 6.83 6.22 4.14 o 6 4 4 4.01 6.07 5.97 o 1 5 4 942.70 858.37 17.65 o 3 5 4 749.93 763.45 15.18 o 5 5 4 1080.49 1001.95 47.44 o 0 6 4 3717.98 4014.35 55.96 o 2 6 4 2985.45 2935.14 29.13 o 4 6 4 2647.23 2630.13 41.89 o 1 7 4 2074.04 2044.37 24.41 o 3 7 4 1751.40 1856.52 25.79 o 0 8 4 557.93 561.84 19.99 o