#------------------------------------------------------------------------------ #$Date: 2023-11-01 19:05:20 +0000 (Wed, 01 Nov 2023) $ #$Revision: 287213 $ #$URL: svn://www.crystallography.net/cod/hkl/4/51/94/4519464.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_4519464 _cell_angle_alpha 90.000 _cell_angle_beta 109.233 _cell_angle_gamma 90.000 _cell_length_a 9.1298 _cell_length_b 16.0379 _cell_length_c 11.3215 _exptl_crystal_F_000 685.70 _reflns_d_resolution_high 0.8199 _cod_data_source_file S19_Pq-Br_0_41_Cl_1_59_3H2O.fcf _cod_data_source_block jw25292 _shelx_title ' jw25292_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 121.96 _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 0 306.11 428.34 21.41 o 3 0 0 10.81 11.30 0.62 o 4 0 0 6683.82 6639.68 324.65 o 5 0 0 307.14 329.20 5.42 o 6 0 0 1456.57 1409.52 21.25 o 7 0 0 839.99 853.41 15.37 o 8 0 0 17.32 21.25 2.09 o 9 0 0 507.51 525.65 12.41 o 10 0 0 302.12 333.97 8.63 o 1 1 0 75.15 76.74 1.32 o 2 1 0 499.15 458.90 4.15 o 3 1 0 1135.91 1190.04 13.32 o 4 1 0 1396.05 1390.77 16.77 o 5 1 0 1344.84 1298.34 13.80 o 6 1 0 1958.83 1939.04 21.90 o 7 1 0 18.84 17.17 1.29 o 8 1 0 1397.76 1420.11 19.39 o 9 1 0 53.42 52.52 1.87 o 10 1 0 80.97 83.63 3.06 o 1 2 0 702.12 780.73 9.39 o 2 2 0 1342.04 1300.49 14.46 o 3 2 0 142.89 145.98 1.53 o 4 2 0 489.29 457.90 6.36 o 5 2 0 424.22 419.43 5.49 o 6 2 0 1533.13 1521.10 17.30 o 7 2 0 437.35 422.81 5.80 o 8 2 0 402.75 418.94 7.07 o 9 2 0 3.80 4.71 0.80 o 10 2 0 693.46 728.63 11.69 o 1 3 0 61.77 65.05 0.92 o 2 3 0 848.03 750.89 9.15 o 3 3 0 588.12 614.39 6.18 o 4 3 0 4483.84 4790.07 98.80 o 5 3 0 277.16 278.61 3.75 o 6 3 0 23.43 26.72 0.94 o 7 3 0 394.91 407.26 6.58 o 8 3 0 8.28 9.90 0.83 o 9 3 0 58.36 57.80 2.23 o 10 3 0 82.92 91.51 3.31 o 0 4 0 475.37 580.07 7.71 o 1 4 0 7.23 5.51 0.30 o 3 4 0 12.06 10.55 0.37 o 4 4 0 4933.31 4840.31 99.89 o 5 4 0 135.63 137.03 2.10 o 6 4 0 3389.50 3461.24 41.78 o 7 4 0 66.15 72.90 1.70 o 8 4 0 1108.35 1146.23 15.84 o 9 4 0 20.37 18.81 1.07 o 10 4 0 248.44 246.13 5.80 o 1 5 0 101.54 108.13 1.35 o 2 5 0 129.20 150.56 1.97 o 3 5 0 443.85 472.98 5.98 o 4 5 0 2385.48 2539.66 28.25 o 5 5 0 205.12 201.25 2.46 o 6 5 0 22.27 23.44 0.85 o 7 5 0 162.87 151.62 2.59 o 8 5 0 46.90 47.69 1.37 o 9 5 0 8.46 10.47 1.16 o 10 5 0 3.25 4.67 1.60 o 1 6 0 61.12 61.23 0.90 o 2 6 0 7252.47 7075.48 101.79 o 3 6 0 691.69 738.36 8.51 o 4 6 0 4788.11 4039.73 219.64 o 5 6 0 6.51 9.09 0.44 o 6 6 0 1379.53 1330.97 15.25 o 7 6 0 30.07 27.88 1.08 o 8 6 0 441.22 445.94 5.71 o 9 6 0 169.65 177.19 4.35 o 10 6 0 55.81 43.62 3.48 o 1 7 0 5.03 4.53 0.29 o 2 7 0 73.96 94.63 1.40 o 3 7 0 236.38 232.33 3.23 o 4 7 0 1246.95 1350.49 13.48 o 5 7 0 362.14 371.15 4.02 o 6 7 0 347.86 332.97 4.07 o 7 7 0 4.96 4.86 0.60 o 8 7 0 418.40 427.22 5.50 o 9 7 0 34.64 30.53 1.68 o 0 8 0 1044.03 1063.88 15.92 o 1 8 0 309.46 308.68 3.51 o 2 8 0 299.13 339.15 4.14 o 3 8 0 377.62 363.46 4.44 o 4 8 0 598.86 572.34 5.99 o 5 8 0 361.57 373.09 4.08 o 6 8 0 604.57 597.99 5.76 o 7 8 0 102.66 89.11 1.85 o 8 8 0 137.46 155.43 4.01 o 9 8 0 8.85 8.28 1.07 o 1 9 0 323.70 326.30 4.01 o 2 9 0 294.52 290.00 3.40 o 3 9 0 371.97 369.26 4.96 o 4 9 0 762.53 762.82 7.84 o 5 9 0 352.71 357.44 3.94 o 6 9 0 565.14 596.50 5.73 o 7 9 0 434.54 405.26 7.49 o 8 9 0 136.74 157.81 2.73 o 9 9 0 94.74 92.19 3.55 o 0 10 0 6809.14 6804.77 167.70 o 1 10 0 275.72 288.41 3.91 o 2 10 0 7223.59 6763.87 132.43 o 3 10 0 355.64 338.69 3.97 o 4 10 0 3403.59 3362.11 33.02 o 5 10 0 3.60 3.17 0.43 o 6 10 0 1732.42 1642.23 15.62 o 7 10 0 71.26 69.06 1.65 o 8 10 0 141.81 137.01 7.82 o 9 10 0 75.31 76.64 2.73 o 1 11 0 97.40 98.74 1.62 o 2 11 0 219.12 225.15 3.03 o 3 11 0 86.50 80.25 1.28 o 4 11 0 602.88 624.73 6.23 o 5 11 0 109.82 113.80 1.57 o 6 11 0 427.37 397.73 4.00 o 7 11 0 208.67 210.00 3.78 o 8 11 0 236.39 215.15 4.10 o 0 12 0 257.83 213.75 3.82 o 1 12 0 442.27 450.18 5.52 o 2 12 0 11.28 14.33 0.87 o 3 12 0 1330.28 1302.09 16.14 o 4 12 0 1223.85 1197.85 12.17 o 5 12 0 15.82 14.60 0.66 o 6 12 0 646.41 598.63 6.06 o 7 12 0 0.03 0.38 0.79 o 8 12 0 296.64 287.18 10.76 o 1 13 0 2.98 2.43 0.49 o 2 13 0 34.40 28.81 1.16 o 3 13 0 244.36 250.03 3.69 o 4 13 0 524.27 535.97 6.12 o 5 13 0 23.34 25.21 0.85 o 6 13 0 55.98 56.32 1.25 o 7 13 0 85.75 86.66 2.38 o 0 14 0 96.74 95.72 3.30 o 1 14 0 19.23 18.82 1.00 o 2 14 0 1294.57 1292.71 17.65 o 3 14 0 116.78 119.95 2.26 o 4 14 0 1613.07 1618.49 17.23 o 5 14 0 11.98 12.75 0.88 o 6 14 0 449.37 442.62 5.58 o 7 14 0 1.96 2.59 1.63 o 1 15 0 4.30 4.53 0.86 o 2 15 0 159.55 161.51 2.96 o 3 15 0 118.29 118.52 2.44 o 4 15 0 31.15 31.99 1.07 o 5 15 0 4.40 1.90 0.83 o 6 15 0 40.26 44.61 2.28 o 0 16 0 578.56 632.26 14.42 o 1 16 0 0.33 1.05 0.86 o 2 16 0 2388.19 2398.22 31.99 o 3 16 0 56.54 59.11 1.89 o 4 16 0 537.77 530.23 6.53 o 5 16 0 10.08 6.67 2.08 o 6 16 0 148.72 141.05 5.76 o 1 17 0 100.00 102.25 2.57 o 2 17 0 200.47 192.86 3.85 o 3 17 0 151.26 144.58 3.64 o 4 17 0 98.58 90.38 3.71 o 5 17 0 60.53 53.05 3.54 o 0 18 0 55.12 54.73 5.18 o 1 18 0 254.44 248.03 4.73 o 2 18 0 1.67 2.25 1.23 o 3 18 0 115.60 104.67 5.02 o 1 19 0 9.93 9.39 1.70 o 2 19 0 170.70 174.35 7.42 o -10 1 1 12.05 14.93 1.47 o -9 1 1 312.65 312.64 5.01 o -8 1 1 145.25 146.08 3.58 o -7 1 1 37.73 39.60 1.07 o -6 1 1 66.20 64.27 0.98 o -5 1 1 2482.21 2481.64 24.38 o -4 1 1 48.78 49.23 0.83 o -3 1 1 1123.61 1073.88 19.24 o -2 1 1 1105.83 1071.77 11.17 o -1 1 1 81.46 113.30 1.70 o 0 1 1 183.36 205.95 2.77 o 1 1 1 3479.16 3797.48 389.26 o 2 1 1 775.85 806.05 7.97 o 3 1 1 88.39 80.20 1.06 o 4 1 1 269.76 254.95 4.87 o 5 1 1 817.65 755.68 8.81 o 6 1 1 4.25 3.72 0.50 o 7 1 1 4279.95 4287.76 56.59 o 8 1 1 32.08 31.85 1.50 o 9 1 1 507.13 517.97 8.66 o 10 1 1 40.65 50.71 2.74 o -10 2 1 1.62 3.00 1.25 o -9 2 1 242.24 244.44 4.14 o -8 2 1 937.29 950.77 18.01 o -7 2 1 2026.59 2044.06 23.13 o -6 2 1 540.14 515.18 6.17 o -5 2 1 98.71 103.65 1.35 o -4 2 1 161.69 168.34 1.93 o -3 2 1 3618.74 3638.77 83.92 o -2 2 1 2.17 1.72 0.16 o 0 2 1 11.81 10.30 0.28 o 2 2 1 473.19 483.70 5.52 o 3 2 1 97.04 77.45 0.98 o 4 2 1 18.79 20.34 0.58 o 5 2 1 93.69 73.76 1.30 o 6 2 1 0.88 1.61 0.41 o 7 2 1 91.90 95.83 2.09 o 8 2 1 48.30 49.22 1.53 o 9 2 1 132.59 138.97 3.33 o 10 2 1 100.30 107.19 3.33 o -10 3 1 39.72 40.92 1.66 o -9 3 1 252.03 251.57 4.22 o -8 3 1 9.88 8.91 0.75 o -7 3 1 773.90 779.84 9.25 o -6 3 1 728.34 734.76 8.59 o -5 3 1 3650.58 3603.13 39.96 o -4 3 1 24.41 22.50 0.47 o -2 3 1 301.76 330.70 3.85 o -1 3 1 1965.32 2287.00 33.39 o 0 3 1 312.81 342.88 3.90 o 2 3 1 1086.00 1124.94 14.93 o 3 3 1 6439.98 5757.59 180.19 o 4 3 1 72.26 65.46 0.95 o 5 3 1 6313.84 5870.18 170.94 o 6 3 1 3.33 3.49 0.53 o 7 3 1 1628.44 1651.86 22.35 o 8 3 1 38.46 39.88 1.41 o 9 3 1 474.31 485.91 8.17 o 10 3 1 5.40 2.99 1.91 o -10 4 1 3.89 3.81 0.97 o -9 4 1 123.82 126.21 2.60 o -8 4 1 355.49 367.10 5.20 o -7 4 1 665.27 655.91 8.58 o -6 4 1 666.58 662.12 7.81 o -5 4 1 224.52 194.58 2.84 o -4 4 1 919.59 956.07 9.54 o -3 4 1 579.95 566.89 5.73 o -2 4 1 55.26 54.28 0.80 o 0 4 1 0.69 1.46 0.22 o 1 4 1 459.75 446.40 5.13 o 2 4 1 308.33 333.38 4.24 o 3 4 1 8040.79 7697.09 130.09 o 4 4 1 28.25 38.05 0.70 o 5 4 1 1380.43 1417.47 14.18 o 6 4 1 782.53 784.35 10.04 o 7 4 1 348.86 372.05 5.74 o 8 4 1 526.54 529.23 7.82 o 9 4 1 147.31 145.60 2.87 o -10 5 1 53.42 61.39 2.43 o -9 5 1 674.28 676.18 9.88 o -8 5 1 0.28 -0.21 0.53 o -7 5 1 658.29 665.77 8.72 o -6 5 1 6.39 6.33 0.55 o -5 5 1 26.97 33.72 0.68 o -4 5 1 125.03 131.17 1.59 o -3 5 1 2747.72 2983.20 39.12 o -2 5 1 1071.15 1114.24 13.50 o -1 5 1 174.73 154.33 2.12 o 0 5 1 2817.06 2842.78 58.68 o 1 5 1 99.66 92.30 1.31 o 2 5 1 1702.98 1723.01 25.43 o 3 5 1 1769.90 1858.47 24.60 o 4 5 1 288.73 281.06 3.07 o 5 5 1 159.89 181.04 2.16 o 6 5 1 89.50 84.64 1.72 o 7 5 1 583.28 579.36 10.77 o 8 5 1 98.93 100.86 2.47 o 9 5 1 646.22 630.78 11.05 o -10 6 1 24.03 18.03 1.34 o -9 6 1 114.83 116.30 2.44 o -8 6 1 153.64 160.76 2.74 o -7 6 1 221.43 237.62 3.48 o -6 6 1 367.92 356.54 4.89 o -5 6 1 644.03 554.30 6.10 o -4 6 1 530.49 536.28 5.27 o -3 6 1 2589.40 2808.44 33.73 o -2 6 1 40.25 33.80 0.72 o -1 6 1 2084.32 2075.74 38.13 o 0 6 1 14.05 12.87 0.43 o 1 6 1 160.27 161.27 2.27 o 2 6 1 0.97 1.07 0.30 o 3 6 1 9.97 8.26 0.50 o 4 6 1 346.86 343.52 3.92 o 5 6 1 1227.34 1311.66 13.11 o 6 6 1 410.86 407.09 5.59 o 7 6 1 1122.45 1059.60 13.40 o 8 6 1 200.80 200.31 3.29 o 9 6 1 255.27 245.04 5.10 o -10 7 1 4.24 0.63 2.55 o -9 7 1 80.45 87.00 2.30 o -8 7 1 6.42 9.29 0.74 o -7 7 1 226.37 244.18 3.26 o -6 7 1 24.93 28.63 0.97 o -5 7 1 1807.74 1709.89 16.13 o -4 7 1 22.53 21.54 0.69 o -3 7 1 1552.65 1478.04 16.64 o -2 7 1 21.96 22.49 0.59 o -1 7 1 9848.26 9282.57 184.81 o 0 7 1 632.88 647.43 6.54 o 1 7 1 9811.61 9745.08 250.77 o 2 7 1 345.39 355.74 4.29 o 4 7 1 44.14 43.65 0.82 o 5 7 1 2540.01 2573.64 26.91 o 6 7 1 0.52 0.28 0.48 o 7 7 1 2068.38 1949.59 22.22 o 8 7 1 59.20 59.46 1.91 o 9 7 1 257.35 257.52 4.24 o -9 8 1 62.90 61.78 1.74 o -8 8 1 0.25 0.76 0.58 o -7 8 1 1.72 0.94 0.49 o -6 8 1 66.51 71.67 1.65 o -5 8 1 576.38 595.22 5.91 o -4 8 1 344.88 343.07 3.72 o -3 8 1 141.91 139.59 2.28 o -2 8 1 27.64 24.87 0.60 o -1 8 1 24.23 33.61 0.93 o 0 8 1 177.46 185.46 2.25 o 1 8 1 264.74 287.98 3.33 o 2 8 1 11.00 12.24 0.53 o 3 8 1 235.09 243.94 4.19 o 4 8 1 522.07 536.34 5.36 o 5 8 1 302.67 308.59 3.29 o 6 8 1 149.84 147.61 2.02 o 7 8 1 89.34 89.58 1.78 o 8 8 1 54.04 50.48 1.57 o 9 8 1 16.21 20.07 1.70 o -9 9 1 292.21 294.36 4.80 o -8 9 1 19.57 22.30 1.14 o -7 9 1 172.12 195.25 3.51 o -6 9 1 302.34 295.89 4.97 o -5 9 1 746.98 718.81 7.05 o -4 9 1 106.51 110.67 1.49 o -3 9 1 4054.84 3877.71 40.26 o -2 9 1 107.88 113.24 2.05 o -1 9 1 49.66 47.38 1.04 o 0 9 1 250.14 260.74 3.06 o 1 9 1 2047.02 2047.70 22.91 o 2 9 1 7.30 9.08 0.66 o 3 9 1 93.37 98.24 1.48 o 4 9 1 10.90 10.71 0.47 o 5 9 1 901.12 893.01 8.71 o 6 9 1 63.39 68.20 1.17 o 7 9 1 638.70 598.71 7.36 o 8 9 1 67.71 62.96 4.33 o 9 9 1 341.61 355.29 7.65 o -9 10 1 39.70 35.71 2.86 o -8 10 1 4.30 4.03 0.98 o -7 10 1 1.76 0.63 0.58 o -6 10 1 0.06 1.22 0.50 o -5 10 1 55.56 57.76 0.99 o -4 10 1 63.77 64.65 1.11 o -3 10 1 10.01 13.01 0.61 o -2 10 1 0.06 0.28 0.40 o -1 10 1 2264.78 2382.44 28.78 o 0 10 1 45.71 48.65 0.98 o 1 10 1 161.02 196.11 2.66 o 2 10 1 3.38 3.44 0.35 o 3 10 1 1003.02 998.19 10.76 o 4 10 1 68.98 68.74 1.09 o 5 10 1 252.47 252.82 2.82 o 6 10 1 54.66 50.89 1.02 o 7 10 1 21.22 17.53 0.95 o 8 10 1 42.08 38.92 1.90 o -8 11 1 0.83 0.51 0.78 o -7 11 1 434.70 433.06 5.99 o -6 11 1 24.16 20.10 0.72 o -5 11 1 175.27 191.17 2.30 o -4 11 1 65.12 61.66 1.09 o -3 11 1 1.66 2.49 0.59 o -2 11 1 121.35 122.02 2.04 o -1 11 1 31.15 30.91 0.92 o 0 11 1 336.42 323.51 3.79 o 1 11 1 1046.83 1097.85 12.60 o 2 11 1 302.58 289.96 4.05 o 3 11 1 195.75 194.56 2.72 o 4 11 1 65.83 68.42 1.17 o 5 11 1 156.05 161.65 2.24 o 6 11 1 98.00 88.93 1.44 o 7 11 1 194.54 197.10 3.56 o 8 11 1 11.80 10.35 2.56 o -8 12 1 77.91 71.23 2.22 o -7 12 1 131.57 135.38 2.53 o -6 12 1 204.00 190.64 2.44 o -5 12 1 184.96 169.80 2.20 o -4 12 1 30.46 27.78 0.79 o -3 12 1 1880.15 1860.77 22.74 o -2 12 1 3.56 3.44 0.51 o -1 12 1 23.26 21.48 0.88 o 0 12 1 56.10 54.02 1.18 o 1 12 1 28.80 31.33 1.06 o 2 12 1 3.30 3.25 0.52 o 3 12 1 4.34 4.25 0.63 o 4 12 1 192.09 200.31 2.49 o 5 12 1 707.45 698.50 6.95 o 6 12 1 56.88 58.36 1.21 o 7 12 1 104.61 89.16 3.18 o 8 12 1 45.62 51.80 5.83 o -8 13 1 85.86 78.27 2.62 o -7 13 1 323.08 323.05 5.21 o -6 13 1 8.49 6.36 0.62 o -5 13 1 231.44 219.58 2.86 o -4 13 1 12.81 15.81 0.72 o -3 13 1 131.75 136.13 2.33 o -2 13 1 14.41 14.30 0.82 o -1 13 1 3843.84 3658.02 44.05 o 0 13 1 445.60 440.45 6.51 o 1 13 1 3499.35 3530.56 42.58 o 2 13 1 295.16 301.60 4.75 o 3 13 1 5353.78 5210.52 62.52 o 4 13 1 2.17 2.67 0.46 o 5 13 1 1684.33 1671.83 17.78 o 6 13 1 2.20 1.69 0.63 o 7 13 1 252.09 245.16 6.67 o -7 14 1 109.42 105.65 3.23 o -6 14 1 269.10 256.77 4.39 o -5 14 1 1545.51 1546.23 19.12 o -4 14 1 135.26 139.00 2.04 o -3 14 1 15.22 16.09 0.90 o -2 14 1 2.69 1.88 0.54 o -1 14 1 0.14 0.29 0.75 o 0 14 1 1.15 1.92 0.65 o 1 14 1 44.49 46.58 1.41 o 2 14 1 204.33 212.96 3.73 o 3 14 1 343.20 358.98 5.55 o 4 14 1 260.46 254.24 3.45 o 5 14 1 7.89 9.41 0.78 o 6 14 1 137.36 133.06 2.40 o 7 14 1 295.17 325.58 13.28 o -6 15 1 73.22 68.50 2.50 o -5 15 1 109.81 106.47 1.85 o -4 15 1 272.74 279.77 4.47 o -3 15 1 7.56 7.67 0.85 o -2 15 1 514.54 510.57 7.47 o -1 15 1 7.61 6.98 1.23 o 0 15 1 490.17 493.40 8.15 o 1 15 1 6.94 5.32 0.81 o 2 15 1 42.59 45.50 1.54 o 3 15 1 141.20 147.55 2.82 o 4 15 1 26.23 23.22 1.34 o 5 15 1 300.69 289.02 4.30 o 6 15 1 20.61 18.25 2.15 o -6 16 1 54.39 40.70 2.90 o -5 16 1 62.00 60.78 2.41 o -4 16 1 206.12 203.20 2.80 o -3 16 1 43.96 44.19 1.66 o -2 16 1 157.87 161.30 2.98 o -1 16 1 126.74 122.58 2.83 o 0 16 1 12.33 8.81 0.91 o 1 16 1 13.23 11.91 1.05 o 2 16 1 6.12 5.55 0.91 o 3 16 1 103.46 94.01 1.77 o 4 16 1 80.99 73.39 2.06 o 5 16 1 168.01 166.60 9.28 o -5 17 1 256.33 261.21 7.90 o -4 17 1 17.78 17.21 2.28 o -3 17 1 667.39 629.50 8.16 o -2 17 1 69.44 70.35 2.19 o -1 17 1 1087.43 1093.44 16.88 o 0 17 1 37.38 37.40 1.81 o 1 17 1 367.01 396.07 6.75 o 2 17 1 79.47 77.63 2.27 o 3 17 1 307.93 284.02 4.57 o 4 17 1 68.93 64.06 4.39 o -4 18 1 16.61 15.81 3.29 o -3 18 1 5.75 11.72 2.97 o -2 18 1 22.00 26.02 3.07 o -1 18 1 126.21 125.49 3.03 o 0 18 1 2.60 2.98 1.17 o 1 18 1 41.75 35.70 1.95 o 2 18 1 19.51 17.73 1.56 o 3 18 1 0.22 2.64 2.58 o -2 19 1 3.32 2.83 2.07 o -1 19 1 345.92 322.65 16.31 o 0 19 1 1.85 0.56 1.57 o 1 19 1 53.28 57.11 6.57 o -10 0 2 194.90 200.59 9.58 o -9 0 2 91.24 88.53 2.66 o -8 0 2 3697.09 3730.26 63.74 o -7 0 2 46.77 51.48 1.32 o 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