#------------------------------------------------------------------------------ #$Date: 2023-11-01 20:45:12 +0200 (Wed, 01 Nov 2023) $ #$Revision: 287201 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/51/94/4519452.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_4519452 _cell_angle_alpha 90.000 _cell_angle_beta 96.191 _cell_angle_gamma 90.000 _cell_length_a 5.9183 _cell_length_b 8.0344 _cell_length_c 13.4237 _exptl_crystal_F_000 340.00 _reflns_d_resolution_high 0.8121 _cod_data_source_file S06_Pq-Br2_P21_c.fcf _cod_data_source_block jw22651 _shelx_title ' jw22651_a.res in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 137.04 _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 0 273.57 337.70 4.74 o 2 0 0 5103.40 5267.10 76.73 o 3 0 0 10659.58 10519.02 117.08 o 4 0 0 611.31 625.77 15.04 o 5 0 0 1538.33 1589.07 18.53 o 6 0 0 1985.90 2009.19 24.59 o 7 0 0 1.93 2.92 0.53 o 1 1 0 422.26 445.20 4.07 o 2 1 0 2528.70 2638.39 22.57 o 3 1 0 728.42 780.63 8.55 o 4 1 0 225.14 201.43 4.78 o 5 1 0 593.31 614.26 5.92 o 6 1 0 14.65 15.20 0.64 o 7 1 0 364.02 351.86 6.62 o 0 2 0 730.06 794.23 9.74 o 1 2 0 7763.66 8020.08 76.93 o 2 2 0 2689.07 2871.26 22.23 o 3 2 0 1758.60 1749.87 17.56 o 4 2 0 306.03 292.51 5.42 o 5 2 0 389.29 390.26 4.11 o 6 2 0 272.41 296.58 3.26 o 7 2 0 8.38 8.76 0.54 o 1 3 0 5345.45 5425.91 44.37 o 2 3 0 1088.86 977.43 10.52 o 3 3 0 1.89 6.20 2.13 o 4 3 0 3547.81 3481.18 27.36 o 5 3 0 1004.82 995.21 8.63 o 6 3 0 93.56 97.88 1.55 o 0 4 0 2065.01 2108.51 26.80 o 1 4 0 1359.51 1478.25 13.76 o 2 4 0 3099.66 3277.40 30.84 o 3 4 0 544.36 514.46 8.61 o 4 4 0 103.46 104.26 1.57 o 5 4 0 457.62 439.16 4.55 o 6 4 0 350.33 363.28 3.71 o 1 5 0 546.75 521.84 7.32 o 2 5 0 555.37 530.79 7.90 o 3 5 0 252.50 251.33 3.07 o 4 5 0 746.31 729.77 6.75 o 5 5 0 193.17 192.59 2.30 o 6 5 0 249.90 248.10 2.69 o 0 6 0 5853.50 5520.45 94.25 o 1 6 0 855.97 818.28 8.04 o 2 6 0 788.33 763.19 6.91 o 3 6 0 5193.39 5123.82 41.42 o 4 6 0 41.08 48.87 1.11 o 5 6 0 685.66 691.29 6.73 o 1 7 0 406.49 389.44 4.55 o 2 7 0 308.09 319.85 3.34 o 3 7 0 49.81 44.83 1.06 o 4 7 0 93.47 102.60 1.47 o 5 7 0 286.01 280.04 3.80 o 0 8 0 571.04 581.87 8.62 o 1 8 0 251.90 250.56 3.31 o 2 8 0 179.57 187.52 2.44 o 3 8 0 218.14 232.33 2.79 o 4 8 0 295.63 263.38 2.96 o 1 9 0 629.89 643.06 7.11 o 2 9 0 1008.04 1005.11 14.63 o 3 9 0 37.65 34.95 1.69 o -7 1 1 723.02 695.22 9.68 o -6 1 1 1066.71 1081.87 10.17 o -5 1 1 122.51 124.90 1.82 o -4 1 1 3276.10 3122.27 40.09 o -3 1 1 1113.73 1079.18 10.43 o -2 1 1 2150.38 2311.79 18.47 o -1 1 1 4415.99 4533.08 52.19 o 0 1 1 6.36 12.32 0.57 o 1 1 1 4137.43 4402.02 35.51 o 2 1 1 7567.75 7761.39 62.90 o 3 1 1 2.66 4.55 0.89 o 4 1 1 2477.81 2382.71 25.13 o 5 1 1 1351.86 1362.10 11.80 o 6 1 1 88.13 88.32 1.41 o 7 1 1 323.27 323.70 5.36 o -7 2 1 101.69 97.95 2.11 o -6 2 1 731.98 760.70 7.11 o -5 2 1 2525.35 2558.72 21.21 o -4 2 1 29.95 31.97 2.05 o -3 2 1 3876.73 3915.31 39.60 o -2 2 1 4643.39 4824.40 37.01 o -1 2 1 3223.35 3485.43 30.05 o 0 2 1 8636.38 8948.03 85.77 o 1 2 1 18781.32 19182.19 244.77 o 2 2 1 62.01 58.01 1.45 o 3 2 1 5123.46 5035.27 41.50 o 4 2 1 2423.52 2222.53 23.91 o 5 2 1 287.68 259.52 3.03 o 6 2 1 1531.60 1565.59 13.71 o 7 2 1 194.64 195.01 3.90 o -6 3 1 1.69 2.95 0.34 o -5 3 1 45.68 49.28 1.07 o -4 3 1 29.99 32.65 0.92 o -3 3 1 4.68 6.84 0.96 o -2 3 1 106.54 112.47 2.47 o -1 3 1 25.25 35.02 0.97 o 0 3 1 55.58 60.75 1.38 o 1 3 1 766.09 829.50 8.25 o 2 3 1 208.96 236.00 3.59 o 3 3 1 10.32 10.80 1.09 o 4 3 1 4.95 8.06 0.62 o 5 3 1 261.97 260.78 2.92 o 6 3 1 23.85 25.48 0.70 o -6 4 1 599.37 626.28 6.46 o -5 4 1 1590.54 1641.59 14.62 o -4 4 1 115.47 116.25 1.80 o -3 4 1 2699.59 2637.14 31.14 o -2 4 1 8615.10 8860.40 76.22 o -1 4 1 56.62 68.14 2.36 o 0 4 1 5002.40 5191.45 40.97 o 1 4 1 4882.29 5083.07 42.21 o 2 4 1 137.43 163.47 3.20 o 3 4 1 4194.52 3908.29 43.91 o 4 4 1 1005.46 1007.32 8.50 o 5 4 1 137.44 125.79 1.95 o 6 4 1 914.46 940.73 8.40 o -6 5 1 405.69 435.41 4.14 o -5 5 1 128.17 131.90 1.87 o -4 5 1 2242.66 2242.20 17.59 o -3 5 1 501.25 484.46 4.81 o -2 5 1 1140.46 1123.84 15.04 o -1 5 1 2735.64 2721.09 29.29 o 0 5 1 974.95 964.31 10.81 o 1 5 1 3018.64 3071.36 29.16 o 2 5 1 1505.83 1412.86 17.42 o 3 5 1 64.40 61.45 1.25 o 4 5 1 481.36 504.06 5.21 o 5 5 1 1051.52 1051.05 8.64 o 6 5 1 0.19 1.28 0.22 o -5 6 1 0.09 2.69 0.37 o -4 6 1 8.75 12.02 0.63 o -3 6 1 227.74 230.15 2.92 o -2 6 1 9.02 11.29 0.66 o -1 6 1 4.26 6.25 0.63 o 0 6 1 88.43 89.15 2.60 o 1 6 1 1.65 3.03 0.82 o 2 6 1 25.96 28.03 0.98 o 3 6 1 321.25 321.17 3.59 o 4 6 1 3.55 6.68 0.48 o 5 6 1 0.03 0.86 0.21 o -5 7 1 32.32 25.35 0.68 o -4 7 1 528.65 568.39 6.05 o -3 7 1 514.70 543.86 5.55 o -2 7 1 158.73 163.09 2.12 o -1 7 1 2466.92 2345.45 20.42 o 0 7 1 25.38 23.39 0.79 o 1 7 1 490.72 481.36 5.48 o 2 7 1 1647.88 1654.64 15.37 o 3 7 1 93.86 95.73 1.67 o 4 7 1 704.13 702.76 6.51 o 5 7 1 703.95 674.58 8.32 o -4 8 1 215.49 192.72 2.32 o -3 8 1 758.98 768.71 7.04 o -2 8 1 1061.91 1082.21 9.71 o -1 8 1 2.36 3.13 0.34 o 0 8 1 1391.75 1415.38 13.60 o 1 8 1 1019.95 1010.42 11.86 o 2 8 1 60.87 66.32 1.28 o 3 8 1 885.04 875.90 8.18 o 4 8 1 862.42 808.25 9.22 o -3 9 1 5.69 5.06 0.43 o -2 9 1 0.14 1.08 0.30 o -1 9 1 92.90 93.33 1.51 o 0 9 1 24.06 24.03 0.65 o 1 9 1 15.15 16.04 0.55 o 2 9 1 23.35 24.21 0.66 o -7 0 2 715.40 703.51 10.73 o -6 0 2 261.88 264.37 5.56 o -5 0 2 4843.15 4796.71 62.31 o -4 0 2 2312.13 2276.80 32.09 o -3 0 2 1779.38 1749.35 26.88 o -2 0 2 15576.00 15123.23 306.80 o -1 0 2 1360.36 1467.97 14.95 o 0 0 2 18.03 13.33 0.87 o 2 0 2 1057.32 1127.86 16.48 o 3 0 2 864.88 797.69 13.80 o 4 0 2 5746.64 5393.44 75.91 o 5 0 2 87.98 92.87 2.13 o 6 0 2 1750.19 1806.44 20.57 o -7 1 2 204.66 202.82 3.66 o -6 1 2 60.40 61.25 1.30 o -5 1 2 368.41 377.29 4.54 o -4 1 2 1276.69 1249.01 14.62 o -3 1 2 1089.22 1063.97 10.44 o -2 1 2 1.62 4.60 0.80 o -1 1 2 8215.33 8386.64 102.02 o 0 1 2 3.92 6.91 0.56 o 1 1 2 0.67 3.92 0.41 o 2 1 2 2364.70 2519.88 22.92 o 3 1 2 1580.70 1630.01 16.70 o 4 1 2 606.31 610.10 9.23 o 5 1 2 636.61 633.77 5.82 o 6 1 2 7.18 11.50 0.52 o 7 1 2 1.53 2.77 0.25 o -7 2 2 119.06 116.69 2.86 o -6 2 2 80.86 83.65 1.57 o -5 2 2 931.70 941.03 9.33 o -4 2 2 897.56 859.33 11.96 o -3 2 2 390.64 384.42 5.06 o -2 2 2 2434.91 2569.00 21.68 o -1 2 2 3996.31 4192.77 34.40 o 0 2 2 2150.28 2219.48 18.68 o 1 2 2 636.43 625.51 5.78 o 2 2 2 1731.59 1949.58 17.25 o 3 2 2 1434.74 1476.45 15.16 o 4 2 2 550.84 499.92 7.83 o 5 2 2 2.11 4.12 0.36 o 6 2 2 330.63 330.25 3.42 o -6 3 2 1531.31 1614.37 16.20 o -5 3 2 7.52 9.95 0.62 o -4 3 2 1235.29 1215.30 10.77 o -3 3 2 5619.66 5564.72 56.96 o -2 3 2 648.60 729.32 8.43 o -1 3 2 6409.88 6632.91 53.91 o 0 3 2 6533.38 6801.12 54.88 o 1 3 2 1398.64 1533.61 14.52 o 2 3 2 8192.46 8286.38 62.95 o 3 3 2 2306.54 2233.43 20.60 o 4 3 2 629.51 634.35 5.49 o 5 3 2 2227.80 2362.09 18.93 o 6 3 2 323.51 324.32 3.44 o -6 4 2 15.04 16.39 0.68 o -5 4 2 553.30 557.10 5.69 o -4 4 2 341.07 346.70 3.69 o -3 4 2 689.73 659.02 10.21 o -2 4 2 572.20 569.71 7.88 o -1 4 2 421.18 445.53 5.59 o 0 4 2 928.03 968.67 8.77 o 1 4 2 382.17 362.31 4.90 o 2 4 2 1288.68 1342.48 14.69 o 3 4 2 576.56 543.18 9.45 o 4 4 2 972.12 935.94 8.31 o 5 4 2 135.11 124.70 1.75 o 6 4 2 286.37 279.89 2.95 o -6 5 2 149.45 139.78 1.83 o -5 5 2 18.41 17.89 0.72 o -4 5 2 649.64 645.26 5.88 o -3 5 2 4.98 6.93 0.75 o -2 5 2 47.76 46.20 2.43 o -1 5 2 1465.29 1492.91 16.01 o 0 5 2 722.40 706.94 8.92 o 1 5 2 260.05 269.35 4.54 o 2 5 2 1638.62 1607.23 20.25 o 3 5 2 211.63 211.23 2.77 o 4 5 2 2.37 5.66 0.51 o 5 5 2 424.80 418.79 4.34 o 6 5 2 186.53 172.49 3.33 o -5 6 2 1498.12 1534.90 14.01 o -4 6 2 782.35 803.51 7.49 o -3 6 2 229.42 232.96 3.09 o -2 6 2 4744.02 4681.48 39.31 o -1 6 2 851.09 844.11 8.26 o 0 6 2 749.99 692.63 7.38 o 1 6 2 4912.09 4741.10 43.44 o 2 6 2 284.58 283.82 3.30 o 3 6 2 971.99 944.22 8.74 o 4 6 2 2002.54 1986.86 18.16 o 5 6 2 9.35 12.87 0.55 o -5 7 2 34.70 39.22 0.81 o -4 7 2 562.53 578.36 6.17 o -3 7 2 223.67 228.06 2.91 o -2 7 2 111.39 119.54 1.74 o -1 7 2 698.33 638.13 8.56 o 0 7 2 590.58 577.99 5.79 o 1 7 2 24.39 29.36 1.02 o 2 7 2 609.53 621.08 6.23 o 3 7 2 3.05 6.17 0.52 o 4 7 2 17.52 19.36 0.60 o -4 8 2 280.98 264.06 2.99 o -3 8 2 52.60 52.91 0.99 o -2 8 2 500.77 517.78 5.07 o -1 8 2 651.71 655.58 6.53 o 0 8 2 285.83 277.82 3.16 o 1 8 2 624.18 615.76 6.71 o 2 8 2 9.53 11.97 0.60 o 3 8 2 299.49 296.76 3.36 o 4 8 2 35.43 43.08 1.22 o -2 9 2 7.29 9.25 0.53 o -1 9 2 743.20 739.11 8.02 o 0 9 2 866.61 871.78 9.35 o 1 9 2 117.58 119.09 1.75 o 2 9 2 614.94 607.93 7.08 o -7 1 3 179.91 176.91 3.86 o -6 1 3 874.04 872.38 10.56 o -5 1 3 218.70 212.30 3.59 o -4 1 3 597.31 573.18 8.57 o -3 1 3 4706.00 4631.95 34.64 o -2 1 3 1275.39 1256.61 10.27 o -1 1 3 6173.57 6288.26 61.56 o 0 1 3 12593.81 12893.56 265.68 o 1 1 3 415.32 428.37 4.46 o 2 1 3 3187.97 3249.06 27.87 o 3 1 3 4874.50 4861.91 48.08 o 4 1 3 131.75 130.02 3.92 o 5 1 3 1537.85 1561.34 12.87 o 6 1 3 682.71 735.14 6.61 o -7 2 3 1056.64 1017.52 15.31 o -6 2 3 182.01 191.55 3.40 o -5 2 3 1988.42 2034.58 23.47 o -4 2 3 3486.17 3340.52 54.58 o -3 2 3 124.58 142.31 2.74 o -2 2 3 6113.40 6132.92 50.52 o -1 2 3 7841.89 7857.89 81.32 o 0 2 3 1030.31 1039.32 8.90 o 1 2 3 6504.19 6547.10 47.75 o 2 2 3 1115.31 1083.59 10.19 o 3 2 3 204.65 196.99 3.92 o 4 2 3 2002.04 1962.55 14.43 o 5 2 3 1179.35 1196.83 9.82 o 6 2 3 235.92 251.65 2.71 o -6 3 3 11.26 12.78 0.79 o -5 3 3 29.14 32.11 1.03 o -4 3 3 252.80 251.17 2.96 o -3 3 3 16.22 18.74 1.54 o -2 3 3 112.95 125.51 2.54 o -1 3 3 0.54 1.53 0.47 o 0 3 3 21.87 26.89 1.02 o 1 3 3 64.58 78.31 1.69 o 2 3 3 77.96 83.73 2.16 o 3 3 3 4.43 7.34 0.93 o 4 3 3 3.18 4.51 0.45 o 5 3 3 61.40 55.06 1.06 o 6 3 3 0.00 1.51 0.56 o -6 4 3 49.06 51.73 1.35 o -5 4 3 826.79 844.08 8.44 o -4 4 3 3396.30 3420.74 26.99 o -3 4 3 55.02 59.55 2.85 o -2 4 3 3107.54 3030.75 29.75 o -1 4 3 3186.58 3231.36 28.92 o 0 4 3 4.83 7.76 1.51 o 1 4 3 3391.55 3313.76 29.58 o 2 4 3 2141.70 2019.27 23.42 o 3 4 3 348.90 329.90 3.67 o 4 4 3 2819.40 2739.66 20.51 o 5 4 3 277.97 270.50 3.04 o 6 4 3 194.98 184.36 2.18 o -6 5 3 777.34 754.11 8.94 o -5 5 3 264.04 273.60 3.20 o -4 5 3 600.84 603.45 5.78 o -3 5 3 1593.08 1588.85 14.28 o -2 5 3 734.80 722.57 10.25 o -1 5 3 1261.57 1247.36 13.83 o 0 5 3 3553.32 3458.83 33.34 o 1 5 3 381.52 389.73 6.16 o 2 5 3 1972.97 1859.63 19.43 o 3 5 3 1994.40 1953.77 16.69 o 4 5 3 9.87 18.44 0.83 o 5 5 3 753.99 799.28 7.84 o -5 6 3 20.06 21.60 0.64 o -4 6 3 3.26 4.64 0.44 o -3 6 3 91.07 92.89 1.62 o -2 6 3 80.47 89.32 1.64 o -1 6 3 1.68 3.40 0.35 o 0 6 3 107.62 113.15 2.29 o 1 6 3 0.11 3.52 0.56 o 2 6 3 21.85 21.27 0.93 o 3 6 3 130.04 131.69 1.95 o 4 6 3 14.67 13.77 0.69 o 5 6 3 6.49 5.81 0.34 o -5 7 3 272.77 243.42 3.71 o -4 7 3 484.03 498.38 5.38 o -3 7 3 1758.36 1792.10 16.42 o -2 7 3 26.61 26.92 0.89 o -1 7 3 648.09 637.01 6.58 o 0 7 3 2343.56 2208.11 32.74 o 1 7 3 116.41 114.95 1.72 o 2 7 3 1062.67 1047.81 10.08 o 3 7 3 1145.52 1211.04 10.45 o 4 7 3 2.05 2.93 0.28 o -4 8 3 498.62 497.02 5.18 o -3 8 3 0.91 1.43 0.20 o -2 8 3 1357.34 1406.84 13.52 o -1 8 3 822.38 843.80 9.61 o 0 8 3 7.78 9.59 0.60 o 1 8 3 1149.27 1160.20 10.74 o 2 8 3 1160.81 1172.13 12.05 o 3 8 3 104.37 106.80 1.57 o -2 9 3 5.04 5.81 0.36 o -1 9 3 189.58 187.63 2.51 o 0 9 3 1.50 2.55 0.29 o 1 9 3 0.10 0.82 0.23 o 2 9 3 0.45 1.12 0.29 o -6 0 4 2375.18 2289.03 39.00 o -5 0 4 441.06 423.10 8.11 o -4 0 4 4878.56 4390.71 57.34 o -3 0 4 1537.62 1479.74 17.98 o -2 0 4 350.03 314.53 4.79 o -1 0 4 15829.05 14545.86 687.32 o 0 0 4 3536.95 3511.06 39.50 o 1 0 4 12726.35 12726.89 261.39 o 2 0 4 8179.25 8161.69 98.42 o 3 0 4 6.21 12.64 1.72 o 4 0 4 2474.21 2418.57 24.69 o 5 0 4 2093.72 2152.40 22.96 o 6 0 4 53.84 57.30 1.40 o -7 1 4 10.64 12.64 1.19 o -6 1 4 1157.78 1171.54 16.37 o -5 1 4 31.62 35.12 2.08 o -4 1 4 15.02 16.23 2.09 o -3 1 4 2246.98 2296.49 18.34 o -2 1 4 472.91 426.00 5.92 o -1 1 4 3.67 5.06 0.43 o 0 1 4 2775.20 2837.35 22.74 o 1 1 4 1051.55 1036.25 9.85 o 2 1 4 66.98 61.29 1.58 o 3 1 4 1681.74 1623.89 18.14 o 4 1 4 96.68 100.22 1.46 o 5 1 4 26.62 27.73 0.80 o 6 1 4 517.66 521.94 4.70 o -7 2 4 602.46 631.47 34.70 o -6 2 4 114.95 119.24 2.76 o -5 2 4 2.03 4.16 0.64 o -4 2 4 1043.25 1025.62 35.48 o -3 2 4 902.06 887.45 10.73 o -2 2 4 1001.87 981.56 10.03 o -1 2 4 1459.31 1404.23 15.39 o 0 2 4 74.38 66.02 1.35 o 1 2 4 1026.42 1066.15 9.48 o 2 2 4 2040.55 2017.08 17.31 o 3 2 4 22.35 24.92 1.68 o 4 2 4 870.37 891.07 7.32 o 5 2 4 645.34 644.44 5.73 o 6 2 4 0.01 0.81 0.19 o -6 3 4 1083.72 1117.06 14.33 o -5 3 4 2504.31 2579.08 29.27 o -4 3 4 730.44 751.27 7.37 o -3 3 4 3577.00 3501.93 46.34 o 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