#------------------------------------------------------------------------------ #$Date: 2023-11-01 19:08:01 +0000 (Wed, 01 Nov 2023) $ #$Revision: 287215 $ #$URL: svn://www.crystallography.net/cod/hkl/4/51/94/4519466.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4519466 _cell_angle_alpha 90.000 _cell_angle_beta 109.389 _cell_angle_gamma 90.000 _cell_length_a 9.1584 _cell_length_b 16.0593 _cell_length_c 11.3496 _exptl_crystal_F_000 693.44 _reflns_d_resolution_high 0.7700 _cod_data_source_file S21_Pq-Br_0_52_Cl_1_48_3H2O.fcf _cod_data_source_block jw2267 _shelx_title ' jw2267_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.91 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 0 353.05 414.64 14.27 o 3 0 0 8.93 10.09 1.24 o 5 0 0 266.16 279.77 5.82 o 6 0 0 1546.54 1506.21 25.96 o 7 0 0 856.56 831.87 12.96 o 8 0 0 13.28 16.29 0.70 o 9 0 0 508.23 539.20 15.90 o 10 0 0 284.11 312.99 8.13 o 11 0 0 161.06 164.65 7.25 o 1 1 0 85.74 90.55 1.73 o 2 1 0 429.72 406.66 8.93 o 3 1 0 1209.76 1302.83 28.34 o 4 1 0 1550.07 1556.94 33.94 o 5 1 0 1450.25 1388.11 16.90 o 6 1 0 1975.56 1950.12 22.34 o 7 1 0 13.06 10.12 0.31 o 8 1 0 1331.90 1389.24 19.59 o 9 1 0 51.46 50.80 1.10 o 10 1 0 77.28 80.86 1.78 o 11 1 0 45.94 45.13 1.83 o 1 2 0 880.85 1028.94 22.27 o 2 2 0 1490.29 1466.60 31.76 o 3 2 0 192.24 195.00 3.75 o 4 2 0 657.68 647.38 12.05 o 5 2 0 452.59 439.82 5.47 o 6 2 0 1711.90 1687.86 21.19 o 7 2 0 451.79 432.05 5.59 o 8 2 0 484.94 513.82 7.76 o 9 2 0 3.68 4.18 0.29 o 10 2 0 721.92 756.54 18.22 o 11 2 0 9.26 6.14 0.43 o 1 3 0 66.34 72.41 2.21 o 2 3 0 873.27 809.15 17.64 o 3 3 0 624.64 667.13 14.63 o 4 3 0 4609.69 4945.23 138.00 o 5 3 0 301.43 303.51 4.08 o 6 3 0 39.46 45.34 0.78 o 7 3 0 424.50 431.60 5.79 o 8 3 0 13.95 17.33 0.52 o 9 3 0 57.56 58.24 1.17 o 10 3 0 73.93 73.60 1.97 o 11 3 0 21.55 25.41 0.96 o 0 4 0 754.67 971.13 33.41 o 1 4 0 12.72 8.13 0.66 o 3 4 0 8.40 7.67 0.43 o 4 4 0 5207.52 5224.25 145.52 o 5 4 0 143.95 144.72 2.04 o 6 4 0 3558.49 3692.13 80.09 o 7 4 0 83.37 87.58 1.56 o 8 4 0 1160.77 1204.22 20.19 o 9 4 0 25.21 25.23 0.65 o 10 4 0 254.55 248.17 6.49 o 11 4 0 7.29 7.91 0.59 o 1 5 0 100.15 110.62 3.35 o 2 5 0 111.47 132.45 3.70 o 3 5 0 434.67 457.80 13.13 o 4 5 0 2401.94 2552.75 39.06 o 5 5 0 200.78 195.89 2.93 o 6 5 0 17.43 18.90 0.56 o 7 5 0 147.09 139.65 2.30 o 8 5 0 39.26 39.63 0.85 o 9 5 0 8.08 9.89 0.42 o 10 5 0 2.51 4.07 0.34 o 1 6 0 58.77 58.99 1.65 o 2 6 0 7898.98 8242.55 232.99 o 3 6 0 731.56 768.05 16.89 o 4 6 0 5000.01 5010.07 188.69 o 5 6 0 1.44 2.38 0.19 o 6 6 0 1486.82 1474.40 21.69 o 7 6 0 35.70 33.12 0.76 o 8 6 0 432.46 446.69 7.12 o 9 6 0 166.67 167.86 3.01 o 10 6 0 61.50 55.44 1.34 o 1 7 0 5.59 4.31 0.26 o 2 7 0 60.18 77.90 1.97 o 3 7 0 248.25 238.84 4.06 o 4 7 0 1295.27 1397.12 21.51 o 5 7 0 392.36 397.13 6.00 o 6 7 0 364.49 350.46 5.62 o 7 7 0 8.75 9.08 0.39 o 8 7 0 409.68 436.15 7.34 o 9 7 0 33.15 30.34 1.24 o 10 7 0 5.08 2.86 0.49 o 0 8 0 1092.44 1131.06 35.85 o 1 8 0 391.45 389.49 7.37 o 2 8 0 343.70 385.20 6.81 o 3 8 0 435.34 414.90 6.56 o 4 8 0 720.29 669.18 9.51 o 5 8 0 371.14 375.06 5.23 o 6 8 0 692.33 688.06 10.27 o 7 8 0 101.65 90.28 1.67 o 8 8 0 178.01 206.29 3.69 o 9 8 0 8.55 8.38 0.52 o 10 8 0 301.33 307.42 7.62 o 1 9 0 338.40 337.58 6.44 o 2 9 0 320.70 316.15 5.65 o 3 9 0 421.45 413.89 6.26 o 4 9 0 834.04 825.32 11.73 o 5 9 0 397.35 401.78 6.10 o 6 9 0 620.05 663.88 10.99 o 7 9 0 446.47 435.89 7.34 o 8 9 0 141.80 170.90 3.27 o 9 9 0 91.70 91.44 2.02 o 10 9 0 182.03 200.99 5.03 o 1 10 0 284.83 307.64 6.35 o 2 10 0 7691.33 7804.56 377.78 o 3 10 0 355.44 341.63 5.47 o 4 10 0 3611.11 3688.60 63.21 o 5 10 0 3.36 3.34 0.29 o 6 10 0 1730.57 1702.35 29.39 o 7 10 0 83.66 80.59 1.74 o 8 10 0 148.41 157.82 3.07 o 9 10 0 83.80 84.58 2.10 o 1 11 0 105.09 102.07 2.19 o 2 11 0 231.47 236.78 4.06 o 3 11 0 111.50 106.09 1.98 o 4 11 0 544.22 540.90 9.56 o 5 11 0 126.20 129.59 2.48 o 6 11 0 432.10 426.40 7.70 o 7 11 0 198.82 200.51 4.36 o 8 11 0 222.74 221.13 5.67 o 9 11 0 34.31 42.29 1.38 o 0 12 0 260.99 218.13 6.58 o 1 12 0 476.99 492.99 11.08 o 2 12 0 17.06 19.05 0.56 o 3 12 0 1359.23 1335.89 23.12 o 4 12 0 1222.74 1233.37 21.37 o 5 12 0 21.88 21.61 0.67 o 6 12 0 683.65 658.76 12.38 o 7 12 0 0.04 0.47 0.27 o 8 12 0 316.04 320.86 9.25 o 9 12 0 0.31 0.14 0.29 o 1 13 0 4.23 4.82 0.46 o 2 13 0 34.80 30.61 0.77 o 3 13 0 259.08 253.13 4.64 o 4 13 0 507.18 516.94 9.16 o 5 13 0 25.21 26.36 0.77 o 6 13 0 56.44 62.11 1.49 o 7 13 0 82.76 89.60 2.50 o 8 13 0 29.31 31.90 1.11 o 0 14 0 134.63 148.70 4.87 o 1 14 0 14.27 13.53 0.75 o 2 14 0 1353.33 1354.83 22.10 o 3 14 0 119.37 121.52 2.40 o 4 14 0 1610.41 1577.75 27.26 o 5 14 0 12.37 13.33 0.57 o 6 14 0 457.63 459.90 9.50 o 7 14 0 0.93 0.92 0.30 o 8 14 0 296.27 311.40 7.79 o 1 15 0 3.51 3.61 0.42 o 2 15 0 141.89 146.37 3.44 o 3 15 0 120.47 117.19 3.41 o 4 15 0 26.58 27.72 0.81 o 5 15 0 4.77 5.26 0.43 o 6 15 0 38.81 42.13 1.35 o 7 15 0 2.50 3.01 0.65 o 0 16 0 640.72 711.71 20.61 o 1 16 0 0.28 0.48 0.24 o 2 16 0 2386.82 2444.32 44.93 o 3 16 0 47.26 49.04 1.20 o 4 16 0 544.68 531.92 12.74 o 5 16 0 10.85 10.20 0.55 o 6 16 0 145.77 137.93 4.07 o 7 16 0 1.43 0.79 0.36 o 1 17 0 97.31 98.35 2.08 o 2 17 0 189.82 192.78 3.94 o 3 17 0 152.73 151.66 4.04 o 4 17 0 99.09 97.81 2.22 o 5 17 0 62.13 62.84 1.67 o 6 17 0 69.06 65.33 1.94 o 0 18 0 51.88 52.26 1.65 o 1 18 0 253.73 258.90 4.83 o 2 18 0 2.75 2.05 0.72 o 3 18 0 113.83 117.68 3.29 o 4 18 0 41.16 43.25 1.32 o 5 18 0 23.20 23.14 0.93 o 1 19 0 11.40 12.86 0.46 o 2 19 0 165.29 162.02 3.86 o 3 19 0 61.92 59.87 1.62 o 4 19 0 220.89 234.69 5.96 o 0 20 0 932.16 944.30 23.10 o 1 20 0 89.60 92.56 1.91 o 2 20 0 725.40 714.61 13.24 o 3 20 0 11.72 9.33 0.49 o -11 1 1 276.19 275.10 7.63 o -10 1 1 11.79 14.38 0.55 o -9 1 1 366.51 379.39 7.39 o -8 1 1 159.82 164.47 2.45 o -7 1 1 9.40 8.60 0.29 o -6 1 1 56.41 52.51 0.74 o -5 1 1 2772.47 2796.36 34.92 o -4 1 1 73.55 70.94 1.44 o -3 1 1 1411.79 1365.95 23.44 o -2 1 1 1248.76 1250.23 24.74 o -1 1 1 135.55 192.68 5.48 o 0 1 1 236.68 255.19 7.21 o 2 1 1 881.07 892.98 21.71 o 3 1 1 160.19 148.75 3.43 o 4 1 1 304.98 297.45 7.82 o 5 1 1 984.95 902.82 11.82 o 6 1 1 1.05 0.66 0.17 o 7 1 1 4315.63 4204.22 61.35 o 8 1 1 40.73 39.86 0.96 o 9 1 1 560.77 578.53 9.55 o 10 1 1 39.42 47.05 1.17 o -11 2 1 1.22 0.73 0.31 o -10 2 1 0.82 0.78 0.23 o -9 2 1 245.46 250.07 4.11 o -8 2 1 887.39 913.86 12.99 o -7 2 1 2111.83 2105.43 27.34 o -6 2 1 539.99 516.07 6.62 o -5 2 1 118.49 123.56 1.69 o -4 2 1 135.81 131.79 2.63 o -3 2 1 3775.27 4099.59 99.63 o -2 2 1 0.64 2.10 0.44 o 0 2 1 12.90 11.10 0.40 o 2 2 1 517.54 532.12 11.68 o 3 2 1 114.15 93.37 2.58 o 4 2 1 32.09 36.17 1.30 o 5 2 1 127.74 105.81 1.50 o 6 2 1 1.19 1.59 0.19 o 7 2 1 82.57 80.42 1.22 o 8 2 1 48.79 49.07 1.05 o 9 2 1 129.60 136.64 2.49 o 10 2 1 87.83 95.04 2.51 o -11 3 1 8.26 5.52 0.49 o -10 3 1 45.50 46.03 1.05 o -9 3 1 265.65 273.41 4.26 o -8 3 1 20.98 22.98 0.56 o -7 3 1 770.37 824.45 11.73 o -6 3 1 754.72 763.75 10.84 o -5 3 1 3955.87 3914.34 77.27 o -4 3 1 24.97 21.30 0.75 o -2 3 1 328.42 367.13 10.49 o -1 3 1 2584.07 3135.70 77.35 o 0 3 1 352.02 384.00 13.29 o 2 3 1 1121.42 1178.03 23.36 o 3 3 1 7012.79 7315.74 203.84 o 4 3 1 75.54 62.96 1.24 o 5 3 1 6513.50 6094.66 170.15 o 6 3 1 4.33 5.37 0.29 o 7 3 1 1727.63 1748.70 21.99 o 8 3 1 47.25 50.05 1.01 o 9 3 1 456.64 471.79 7.90 o 10 3 1 10.01 8.41 0.40 o -11 4 1 259.45 294.36 6.02 o -10 4 1 3.90 4.78 0.43 o -9 4 1 124.24 122.53 2.07 o -8 4 1 358.91 383.10 5.41 o -7 4 1 693.92 695.19 10.40 o -6 4 1 687.77 687.71 9.79 o -5 4 1 299.41 266.13 4.06 o -4 4 1 1026.62 1044.94 36.08 o -3 4 1 741.79 760.03 21.56 o -2 4 1 74.26 74.95 2.39 o 0 4 1 0.94 1.62 0.29 o 1 4 1 493.92 500.64 14.23 o 2 4 1 346.53 386.36 7.83 o 3 4 1 8128.02 8192.68 178.01 o 4 4 1 17.32 24.88 0.55 o 5 4 1 1506.09 1541.75 20.06 o 6 4 1 819.18 825.20 11.25 o 7 4 1 375.35 418.70 6.10 o 8 4 1 498.96 518.77 9.03 o 9 4 1 146.75 140.40 3.95 o 10 4 1 58.96 56.99 1.28 o -11 5 1 516.02 535.01 11.72 o -10 5 1 52.16 59.82 1.64 o -9 5 1 735.18 767.20 12.00 o -8 5 1 0.03 0.42 0.19 o -7 5 1 773.94 801.04 12.51 o -6 5 1 8.03 8.98 0.38 o -5 5 1 9.52 12.54 0.37 o -4 5 1 152.37 156.33 4.66 o -3 5 1 2528.30 2744.18 85.84 o -2 5 1 1262.88 1361.71 33.86 o -1 5 1 130.38 121.97 4.56 o 0 5 1 3200.47 3436.08 63.68 o 1 5 1 63.04 61.42 1.58 o 2 5 1 1944.25 1979.50 42.86 o 3 5 1 1947.42 2050.16 37.81 o 4 5 1 355.62 333.71 4.66 o 5 5 1 238.35 267.44 3.65 o 6 5 1 86.63 80.47 1.39 o 7 5 1 710.44 708.03 10.58 o 8 5 1 98.66 102.33 1.88 o 9 5 1 700.68 701.93 12.25 o 10 5 1 1.15 0.76 0.21 o -10 6 1 22.87 18.46 0.64 o -9 6 1 114.49 120.48 2.33 o -8 6 1 164.41 177.77 3.23 o -7 6 1 234.56 262.53 4.10 o -6 6 1 413.87 392.85 5.94 o -5 6 1 720.36 614.74 9.46 o -4 6 1 566.17 571.31 10.00 o -3 6 1 2809.09 2959.14 92.39 o -2 6 1 50.48 45.82 1.20 o -1 6 1 2233.97 2149.44 87.60 o 0 6 1 14.27 13.29 0.52 o 1 6 1 138.33 137.35 3.68 o 2 6 1 3.11 3.75 0.31 o 3 6 1 25.23 20.81 0.62 o 4 6 1 385.46 371.91 5.63 o 5 6 1 1305.37 1401.68 20.60 o 6 6 1 415.49 426.51 6.79 o 7 6 1 1139.27 1096.75 17.02 o 8 6 1 197.79 200.47 3.55 o 9 6 1 244.80 240.02 5.02 o 10 6 1 149.69 160.62 3.72 o -10 7 1 5.59 4.28 0.35 o -9 7 1 89.16 93.97 1.73 o -8 7 1 8.02 11.65 0.48 o -7 7 1 270.98 318.51 5.45 o -6 7 1 15.27 16.43 0.44 o -5 7 1 1991.18 1853.88 25.96 o -4 7 1 27.38 24.25 0.54 o -3 7 1 1876.62 1772.75 27.19 o -2 7 1 25.23 27.55 0.75 o -1 7 1 10673.97 10002.19 346.85 o 0 7 1 662.85 689.51 12.77 o 1 7 1 10553.24 10968.81 380.13 o 2 7 1 368.18 377.06 7.71 o 4 7 1 38.97 39.88 0.81 o 5 7 1 2691.20 2737.23 44.21 o 6 7 1 2.75 2.58 0.25 o 7 7 1 2037.98 1947.48 29.98 o 8 7 1 72.57 67.95 1.34 o 9 7 1 260.22 261.61 5.98 o 10 7 1 117.88 126.60 2.96 o -10 8 1 98.91 112.78 2.99 o -9 8 1 53.77 54.51 1.14 o -8 8 1 0.42 0.26 0.21 o -7 8 1 0.99 0.40 0.22 o -6 8 1 81.64 87.31 1.55 o -5 8 1 584.89 602.60 9.01 o -4 8 1 344.86 329.51 5.01 o -3 8 1 150.00 144.76 2.33 o -2 8 1 27.98 25.54 0.63 o -1 8 1 34.39 43.15 1.03 o 0 8 1 178.44 184.96 3.61 o 1 8 1 242.14 257.07 6.52 o 2 8 1 12.23 13.62 0.59 o 3 8 1 279.72 287.42 5.18 o 4 8 1 523.93 530.58 7.95 o 5 8 1 308.49 318.38 5.12 o 6 8 1 153.11 145.86 2.52 o 7 8 1 96.44 96.12 1.69 o 8 8 1 58.03 56.63 1.47 o 9 8 1 15.81 19.53 0.72 o 10 8 1 16.11 24.26 0.92 o -10 9 1 5.37 6.27 0.40 o -9 9 1 322.29 335.06 6.86 o -8 9 1 14.87 15.92 0.54 o -7 9 1 196.17 241.26 4.48 o -6 9 1 297.04 286.72 4.64 o -5 9 1 844.49 811.75 11.52 o -4 9 1 115.82 117.85 1.95 o -3 9 1 4190.08 4112.12 75.22 o -2 9 1 129.57 136.57 2.46 o -1 9 1 84.92 87.50 2.06 o 0 9 1 289.17 296.44 5.68 o 1 9 1 2252.99 2301.98 64.56 o 2 9 1 14.72 14.11 0.42 o 3 9 1 133.93 140.12 2.52 o 4 9 1 13.88 14.37 0.46 o 5 9 1 949.58 939.85 16.38 o 6 9 1 63.70 66.85 1.30 o 7 9 1 658.11 641.86 10.64 o 8 9 1 67.49 63.49 1.44 o 9 9 1 335.41 351.56 7.86 o -10 10 1 19.68 19.06 0.73 o -9 10 1 40.25 36.91 1.02 o -8 10 1 3.84 6.82 0.41 o -7 10 1 1.85 0.43 0.23 o -6 10 1 0.08 0.38 0.21 o -5 10 1 47.72 50.53 1.03 o -4 10 1 61.81 62.22 1.29 o -3 10 1 14.14 18.28 0.50 o -2 10 1 0.56 0.46 0.17 o -1 10 1 2181.24 2363.86 40.61 o 0 10 1 43.33 46.46 1.15 o 1 10 1 158.35 193.29 4.55 o 2 10 1 2.06 1.78 0.23 o 3 10 1 953.19 929.88 14.45 o 4 10 1 61.24 58.80 1.19 o 5 10 1 241.15 243.12 4.24 o 6 10 1 48.16 43.68 1.20 o 7 10 1 21.73 18.98 0.77 o 8 10 1 34.85 35.76 1.13 o 9 10 1 16.88 18.38 0.80 o -9 11 1 546.18 554.30 13.12 o -8 11 1 0.52 -0.05 0.22 o -7 11 1 480.59 487.06 9.23 o -6 11 1 25.93 21.72 0.73 o -5 11 1 211.59 231.35 3.83 o -4 11 1 53.84 46.07 1.03 o -3 11 1 8.46 8.02 0.36 o -2 11 1 149.55 149.73 2.55 o -1 11 1 50.68 52.84 1.32 o 0 11 1 368.47 368.85 7.60 o 1 11 1 1134.45 1203.71 24.02 o 2 11 1 330.05 330.28 5.74 o 3 11 1 243.75 246.62 4.27 o 4 11 1 76.56 78.60 1.51 o 5 11 1 215.62 226.30 4.21 o 6 11 1 90.37 81.65 1.75 o 7 11 1 229.83 231.04 4.31 o 8 11 1 11.04 11.40 0.90 o 9 11 1 271.18 286.40 8.23 o -9 12 1 137.82 128.24 3.39 o -8 12 1 76.01 72.30 2.11 o -7 12 1 137.01 138.73 3.29 o -6 12 1 212.48 202.93 4.06 o -5 12 1 190.07 179.55 3.40 o -4 12 1 31.22 29.59 0.79 o -3 12 1 1873.17 1843.44 29.90 o -2 12 1 1.91 1.54 0.23 o -1 12 1 28.50 28.33 0.89 o 0 12 1 53.94 53.61 1.44 o 1 12 1 30.97 36.85 1.01 o 2 12 1 6.34 6.46 0.37 o 3 12 1 0.97 1.26 0.21 o 4 12 1 207.44 214.59 4.01 o 5 12 1 719.99 745.93 14.02 o 6 12 1 56.28 60.07 1.47 o 7 12 1 107.83 98.60 2.17 o 8 12 1 43.91 50.35 1.56 o -9 13 1 58.41 54.90 2.25 o -8 13 1 88.57 89.65 2.47 o -7 13 1 320.65 327.81 6.94 o -6 13 1 14.44 13.89 0.63 o -5 13 1 247.00 241.66 4.46 o -4 13 1 11.43 14.06 0.51 o -3 13 1 186.92 204.25 3.80 o -2 13 1 16.90 18.39 0.61 o -1 13 1 4063.23 3888.00 140.62 o 0 13 1 450.74 452.71 11.44 o 1 13 1 3682.31 3766.35 81.71 o 2 13 1 297.46 306.01 5.23 o 3 13 1 5404.72 5372.16 106.19 o 4 13 1 1.59 1.99 0.26 o 5 13 1 1710.73 1743.33 32.11 o 6 13 1 0.83 0.93 0.25 o 7 13 1 244.75 251.32 9.27 o 8 13 1 19.16 21.39 0.98 o -8 14 1 41.55 43.38 1.37 o -7 14 1 111.96 106.56 2.93 o -6 14 1 276.39 271.94 5.37 o -5 14 1 1507.62 1504.57 25.97 o -4 14 1 147.64 148.15 2.87 o -3 14 1 19.41 22.25 0.69 o -2 14 1 1.85 1.56 0.24 o -1 14 1 0.72 0.71 0.35 o 0 14 1 0.95 1.12 0.36 o 1 14 1 50.20 52.72 1.36 o 2 14 1 210.57 217.66 3.82 o 3 14 1 370.47 392.52 7.80 o 4 14 1 254.32 246.39 4.56 o 5 14 1 12.03 15.35 0.60 o 6 14 1 141.61 141.82 3.35 o 7 14 1 282.43 314.76 8.17 o 8 14 1 64.18 58.93 2.59 o -8 15 1 0.34 0.67 0.39 o -7 15 1 256.38 286.65 7.19 o -6 15 1 65.55 68.93 1.84 o -5 15 1 77.37 74.98 1.79 o -4 15 1 266.67 268.12 4.91 o -3 15 1 5.29 5.75 0.41 o -2 15 1 540.25 555.31 10.53 o -1 15 1 4.46 4.01 0.46 o 0 15 1 534.28 565.81 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