#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:39:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/47/2234774.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_2234774_Fobs loop_ _publ_author_name 'Ha, Kwang' _publ_section_title ; (2,2'-Biquinoline-\k^2^N,N')dibromidopalladium(II) ; _journal_coeditor_code RK2351 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m618 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 72.398 _cell_angle_beta 69.318 _cell_angle_gamma 87.258 _cell_length_a 8.9390 _cell_length_b 9.2187 _cell_length_c 11.1486 _exptl_crystal_F_000 500.00 _reflns_d_resolution_high 0.8108 _cod_data_source_file rk2351Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [PdBr2(biqu)]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 245.86 _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 0 535.93 522.00 8.64 o 2 0 0 6371.81 6348.30 79.96 o 3 0 0 3208.17 3128.44 40.31 o 4 0 0 1544.09 1427.30 44.61 o 5 0 0 414.80 413.22 26.54 o 6 0 0 1027.56 1028.68 46.00 o 7 0 0 210.04 211.38 25.82 o 8 0 0 1244.08 1306.92 63.12 o 9 0 0 418.39 401.46 40.42 o 10 0 0 60.78 83.02 29.16 o -9 1 0 59.62 79.57 25.93 o -8 1 0 201.00 161.70 26.09 o -7 1 0 1971.33 1909.05 65.96 o -6 1 0 502.47 441.88 28.72 o -5 1 0 1899.69 1989.29 55.81 o -4 1 0 12137.90 12330.83 186.79 o -3 1 0 5631.85 5749.35 75.89 o -2 1 0 151.68 128.75 4.60 o -1 1 0 13049.70 13125.16 210.99 o 0 1 0 18.59 89.41 3.10 o 1 1 0 11201.51 11575.71 85.54 o 2 1 0 463.99 429.40 12.16 o 3 1 0 723.62 731.59 18.58 o 4 1 0 5227.75 5213.95 105.94 o 5 1 0 224.98 202.01 21.41 o 6 1 0 2148.34 2171.39 72.71 o 7 1 0 3759.64 3785.04 107.95 o 8 1 0 8.83 21.58 15.95 o 9 1 0 240.85 209.71 35.41 o 10 1 0 1624.71 1907.99 93.51 o -10 2 0 21.20 5.07 19.18 o -9 2 0 216.80 192.37 35.96 o -8 2 0 542.60 510.24 45.22 o -7 2 0 16.36 16.56 8.09 o -6 2 0 83.39 74.92 10.67 o -5 2 0 498.48 443.54 18.22 o -4 2 0 2119.76 1831.75 33.80 o -3 2 0 14527.82 14712.91 108.75 o -2 2 0 1328.70 1229.06 12.93 o -1 2 0 37.31 47.25 4.13 o 0 2 0 60448.15 55185.52 548.97 o 1 2 0 4108.24 4394.90 43.88 o 2 2 0 265.24 238.38 11.70 o 3 2 0 4296.60 4255.92 89.99 o 4 2 0 347.71 336.11 25.31 o 5 2 0 153.89 155.12 20.41 o 6 2 0 1879.63 1646.71 65.68 o 7 2 0 216.79 200.17 29.66 o 8 2 0 1617.94 1827.59 82.97 o 9 2 0 210.03 218.57 38.36 o -9 3 0 19.81 28.27 20.18 o -8 3 0 1185.15 1168.58 64.51 o -7 3 0 506.78 550.89 41.99 o -6 3 0 7.59 7.96 5.48 o -5 3 0 3448.14 3356.98 87.96 o -4 3 0 12472.91 12501.63 131.11 o -3 3 0 6801.83 7406.93 128.24 o -2 3 0 1633.45 1563.35 43.99 o -1 3 0 13462.39 13245.95 170.34 o 0 3 0 2506.78 2618.03 32.01 o 1 3 0 3992.32 3892.69 44.00 o 2 3 0 18.65 14.85 5.34 o 3 3 0 4147.05 4145.58 66.00 o 4 3 0 1660.61 1581.25 57.26 o 5 3 0 454.34 466.70 34.51 o 6 3 0 1037.54 1046.25 54.92 o 7 3 0 4161.84 4353.27 128.19 o 8 3 0 3.82 -3.46 16.17 o 9 3 0 260.43 214.45 40.87 o -9 4 0 0.78 1.45 17.68 o -8 4 0 311.81 314.25 35.07 o -7 4 0 471.70 443.00 38.92 o -6 4 0 3.12 9.59 11.71 o -5 4 0 1600.87 1592.07 60.00 o -4 4 0 3098.50 3002.64 79.73 o -3 4 0 12022.10 12328.82 195.60 o -2 4 0 2246.04 2173.29 61.28 o -1 4 0 15.24 14.26 3.83 o 0 4 0 11278.67 11380.62 101.84 o 1 4 0 1021.30 920.37 20.82 o 2 4 0 2892.79 2955.31 42.05 o 3 4 0 282.47 233.77 18.07 o 4 4 0 551.22 510.58 35.02 o 5 4 0 94.41 45.61 16.84 o 6 4 0 3549.97 3450.21 108.95 o 7 4 0 22.80 12.04 16.73 o 8 4 0 1419.88 1523.20 81.91 o 9 4 0 10.18 12.38 20.52 o -9 5 0 7.23 26.60 19.24 o -8 5 0 1220.43 1044.46 63.29 o -7 5 0 229.12 204.63 32.56 o -6 5 0 149.68 183.39 27.15 o -5 5 0 1154.58 1098.83 52.41 o -4 5 0 7224.57 7508.07 149.21 o -3 5 0 684.74 672.28 36.91 o -2 5 0 362.30 310.98 11.40 o -1 5 0 3335.06 3301.09 44.53 o 0 5 0 9.11 9.83 4.98 o 1 5 0 1406.37 1421.14 28.58 o 2 5 0 428.20 377.82 15.81 o 3 5 0 2424.46 2442.77 54.85 o 4 5 0 509.65 457.75 27.43 o 5 5 0 181.31 189.41 27.21 o 6 5 0 354.42 346.59 38.81 o 7 5 0 2791.98 2974.15 111.07 o 8 5 0 27.02 72.26 25.70 o -8 6 0 390.02 356.74 42.04 o -7 6 0 914.38 1044.52 61.06 o -6 6 0 60.17 58.43 19.85 o -5 6 0 1347.71 1311.27 61.56 o -4 6 0 1107.94 1100.95 53.08 o -3 6 0 4836.60 4882.25 117.59 o -2 6 0 297.02 277.58 19.81 o -1 6 0 641.76 626.89 18.92 o 0 6 0 1392.02 1344.67 29.25 o 1 6 0 73.12 60.88 9.01 o 2 6 0 1611.24 1616.39 34.65 o 3 6 0 1177.42 1142.83 39.19 o 4 6 0 207.75 228.55 20.16 o 5 6 0 20.80 18.79 16.56 o 6 6 0 1407.54 1717.02 82.24 o 7 6 0 3.49 -1.84 18.29 o -8 7 0 1011.08 1190.27 72.71 o -7 7 0 535.63 460.28 46.39 o -6 7 0 240.48 261.00 34.90 o -5 7 0 133.21 125.68 26.76 o -4 7 0 3574.96 3573.27 107.50 o -3 7 0 14.56 11.36 9.30 o -2 7 0 174.68 157.56 17.52 o -1 7 0 342.14 314.74 16.01 o 0 7 0 75.63 82.21 10.79 o 1 7 0 2.43 7.99 6.58 o 2 7 0 502.65 498.88 21.76 o 3 7 0 1839.67 1872.47 53.46 o 4 7 0 1162.50 1240.97 46.15 o 5 7 0 86.81 118.52 25.48 o 6 7 0 34.34 28.83 21.41 o 7 7 0 829.61 917.11 69.47 o -7 8 0 791.14 689.40 57.21 o -6 8 0 38.41 39.59 22.92 o -5 8 0 687.98 649.56 35.72 o -4 8 0 218.86 247.66 23.80 o -3 8 0 1578.54 1571.69 144.58 o -2 8 0 48.94 53.51 14.18 o -1 8 0 610.48 609.09 30.98 o 0 8 0 308.60 315.86 33.79 o 1 8 0 44.93 42.45 10.89 o 2 8 0 807.77 854.84 36.46 o 3 8 0 1156.91 1195.23 45.19 o 4 8 0 266.66 218.29 30.28 o 5 8 0 121.52 128.32 21.84 o 6 8 0 695.16 713.82 60.27 o -6 9 0 225.42 232.69 29.36 o -5 9 0 82.53 65.49 17.62 o -4 9 0 1136.41 1130.99 47.47 o -3 9 0 50.81 49.08 15.12 o -2 9 0 23.17 34.71 20.38 o -1 9 0 192.77 220.16 23.23 o 0 9 0 300.91 317.04 25.95 o 1 9 0 12.75 12.71 15.56 o 2 9 0 231.21 299.43 25.29 o 3 9 0 231.37 295.73 26.75 o 4 9 0 457.47 508.88 34.26 o 5 9 0 45.09 48.81 21.41 o -4 10 0 140.83 175.09 25.84 o -3 10 0 355.87 312.32 34.68 o -2 10 0 145.38 174.13 25.54 o -1 10 0 361.58 375.70 42.43 o 0 10 0 237.23 234.02 38.31 o 1 10 0 180.30 204.02 37.58 o 2 10 0 208.90 161.92 33.85 o 3 10 0 631.91 656.01 39.78 o -2 -10 1 451.27 524.02 49.57 o -1 -10 1 12.07 -3.51 16.39 o 0 -10 1 0.63 -4.85 15.22 o 1 -10 1 367.16 408.53 30.33 o 2 -10 1 11.25 5.55 13.58 o 3 -10 1 9.61 11.37 12.69 o 4 -10 1 425.22 453.27 34.50 o -4 -9 1 11.57 -19.01 19.01 o -3 -9 1 874.89 877.35 52.02 o -2 -9 1 20.13 -9.50 10.90 o -1 -9 1 293.73 336.72 37.86 o 0 -9 1 167.25 206.99 48.68 o 1 -9 1 339.28 382.39 28.24 o 2 -9 1 74.27 78.18 27.41 o 3 -9 1 519.66 503.56 32.28 o 4 -9 1 439.43 403.13 37.30 o 5 -9 1 966.05 1042.07 47.27 o 6 -9 1 23.76 1.00 12.76 o -5 -8 1 321.90 357.86 43.16 o -4 -8 1 232.02 282.55 30.14 o -3 -8 1 50.26 39.78 13.72 o -2 -8 1 783.46 849.13 30.34 o -1 -8 1 6.84 -0.50 8.14 o 0 -8 1 497.35 480.65 25.20 o 1 -8 1 946.90 1013.41 40.35 o 2 -8 1 126.79 116.75 18.52 o 3 -8 1 13.53 28.51 12.14 o 4 -8 1 1417.08 1523.10 73.18 o 5 -8 1 17.03 22.64 12.92 o 6 -8 1 490.13 502.60 70.39 o 7 -8 1 481.06 457.82 33.87 o -6 -7 1 1202.88 1320.08 78.01 o -5 -7 1 193.30 201.45 36.69 o -4 -7 1 0.51 -1.61 10.89 o -3 -7 1 1166.67 1200.91 44.22 o -2 -7 1 18.45 29.27 9.03 o -1 -7 1 132.61 125.13 14.23 o 0 -7 1 885.04 899.49 27.05 o 1 -7 1 1505.68 1475.96 33.66 o 2 -7 1 435.91 423.26 25.16 o 3 -7 1 1370.72 1403.62 44.96 o 4 -7 1 714.30 661.44 32.84 o 5 -7 1 2634.27 2669.00 67.96 o 6 -7 1 13.24 -9.31 13.77 o 7 -7 1 6.96 25.87 17.73 o 8 -7 1 710.28 825.22 60.33 o -7 -6 1 583.00 658.45 58.38 o -6 -6 1 273.24 282.58 37.86 o -5 -6 1 1062.63 1020.60 61.45 o -4 -6 1 77.90 73.41 15.55 o -3 -6 1 319.91 300.36 22.30 o -2 -6 1 644.85 627.49 23.09 o -1 -6 1 21.44 18.43 6.87 o 0 -6 1 4179.34 4297.02 59.29 o 1 -6 1 2767.33 2646.02 43.09 o 2 -6 1 1692.65 1648.20 31.56 o 3 -6 1 140.72 149.49 22.97 o 4 -6 1 4431.05 4452.43 82.19 o 5 -6 1 3.11 14.22 13.49 o 6 -6 1 837.37 832.86 50.63 o 7 -6 1 283.00 219.52 31.34 o 8 -6 1 47.48 33.06 21.41 o 9 -6 1 158.35 111.07 28.55 o -8 -5 1 121.70 -5.74 13.94 o -7 -5 1 655.50 693.19 56.09 o -6 -5 1 2176.98 2343.91 95.63 o -5 -5 1 130.44 125.79 27.49 o -4 -5 1 1.56 8.14 12.32 o -3 -5 1 1062.52 1066.19 51.27 o -2 -5 1 185.66 157.22 11.99 o -1 -5 1 890.22 893.39 23.76 o 0 -5 1 2347.34 2314.31 40.65 o 1 -5 1 7568.90 7716.02 80.79 o 2 -5 1 1999.33 1940.49 31.83 o 3 -5 1 3137.76 3119.14 39.55 o 4 -5 1 521.51 514.87 32.67 o 5 -5 1 4808.01 4897.25 114.97 o 6 -5 1 149.39 123.95 23.25 o 7 -5 1 45.05 50.35 18.68 o 8 -5 1 1181.63 1163.17 63.68 o 9 -5 1 20.39 50.80 21.52 o -8 -4 1 86.03 105.88 31.00 o -7 -4 1 955.84 928.37 61.39 o -6 -4 1 315.49 319.66 35.57 o -5 -4 1 661.78 651.20 44.05 o -4 -4 1 14.66 5.13 12.60 o -3 -4 1 3579.33 3486.82 65.09 o -2 -4 1 872.87 824.49 22.18 o -1 -4 1 1018.40 1030.24 23.51 o 0 -4 1 10960.36 11283.68 104.46 o 1 -4 1 7837.16 7807.38 77.12 o 2 -4 1 3389.10 3477.59 42.25 o 3 -4 1 546.50 567.35 17.06 o 4 -4 1 5169.84 5134.42 62.69 o 5 -4 1 8.69 9.14 9.87 o 6 -4 1 153.22 148.48 24.25 o 7 -4 1 228.58 196.83 27.82 o 8 -4 1 441.01 452.09 41.65 o 9 -4 1 202.58 135.21 30.00 o -8 -3 1 142.21 160.81 33.45 o -7 -3 1 414.57 446.40 42.71 o -6 -3 1 2111.21 2182.66 83.86 o -5 -3 1 121.11 114.30 22.02 o -4 -3 1 1794.26 1763.69 63.51 o -3 -3 1 870.72 884.49 40.82 o -2 -3 1 4873.47 4983.73 71.66 o -1 -3 1 3919.84 3860.37 46.56 o 0 -3 1 4777.67 4911.83 52.55 o 1 -3 1 9273.29 9319.50 83.39 o 2 -3 1 3496.44 3300.42 43.16 o 3 -3 1 1344.74 1319.88 23.46 o 4 -3 1 1138.11 1190.78 24.21 o 5 -3 1 3327.96 3384.67 37.43 o 6 -3 1 325.96 285.81 11.37 o 7 -3 1 1514.79 1442.19 63.01 o 8 -3 1 1572.00 1388.27 67.36 o 9 -3 1 749.14 680.03 51.69 o 10 -3 1 268.83 237.20 40.98 o -9 -2 1 704.60 677.02 57.77 o -8 -2 1 37.17 49.62 21.52 o -7 -2 1 694.15 659.56 48.01 o -6 -2 1 309.38 356.02 33.85 o -5 -2 1 196.72 191.36 22.81 o -4 -2 1 650.77 586.30 34.35 o -3 -2 1 12522.54 12268.49 201.06 o -2 -2 1 12.63 7.86 6.36 o -1 -2 1 8394.89 8476.48 79.45 o 0 -2 1 25371.92 25650.55 195.99 o 1 -2 1 24198.71 23420.45 247.07 o 2 -2 1 1402.21 1399.17 22.36 o 3 -2 1 45.43 45.08 5.31 o 4 -2 1 2275.48 2151.69 36.50 o 5 -2 1 134.50 145.96 8.01 o 6 -2 1 279.65 247.08 13.43 o 7 -2 1 238.94 256.71 18.62 o 8 -2 1 1742.30 1802.78 76.72 o 9 -2 1 398.35 322.17 39.76 o 10 -2 1 604.48 641.39 55.31 o -9 -1 1 667.91 643.39 54.03 o -8 -1 1 4.43 -0.95 14.44 o -7 -1 1 851.65 877.41 51.30 o -6 -1 1 714.28 732.11 43.44 o -5 -1 1 119.94 72.15 16.34 o -4 -1 1 6725.25 7042.66 134.93 o -3 -1 1 690.87 686.72 31.06 o -2 -1 1 9385.67 8955.45 142.80 o -1 -1 1 12972.98 12989.33 186.57 o 0 -1 1 9358.23 9551.35 97.52 o 1 -1 1 11780.31 11943.42 93.85 o 2 -1 1 9470.95 9944.45 98.29 o 3 -1 1 87.63 131.31 10.93 o 4 -1 1 1484.49 1432.32 40.15 o 5 -1 1 131.55 106.20 9.06 o 6 -1 1 411.15 424.04 17.15 o 7 -1 1 4714.46 4945.42 114.64 o 8 -1 1 1856.62 1802.61 69.20 o 9 -1 1 1259.08 1276.15 47.16 o 10 -1 1 501.67 506.40 51.46 o -9 0 1 349.70 429.84 42.04 o -8 0 1 9.26 -12.88 12.88 o -7 0 1 24.53 36.47 15.22 o -6 0 1 656.98 768.01 41.15 o -5 0 1 366.76 357.58 26.09 o -4 0 1 22.53 11.32 7.58 o -3 0 1 23173.46 22146.01 311.74 o -2 0 1 3318.02 3376.44 64.35 o -1 0 1 1785.64 1728.12 35.85 o 0 0 1 12834.25 12600.35 461.32 o 2 0 1 1123.73 1269.28 30.67 o 3 0 1 830.21 799.68 27.21 o 5 0 1 52.96 42.95 6.94 o 6 0 1 386.70 336.19 16.60 o 7 0 1 811.96 811.28 44.66 o 8 0 1 2441.34 2667.25 90.22 o 9 0 1 840.04 903.73 57.04 o 10 0 1 533.72 567.90 49.29 o -9 1 1 486.64 473.50 48.68 o -8 1 1 184.64 168.53 30.33 o -7 1 1 1730.34 1776.63 66.07 o -6 1 1 18.83 16.73 9.87 o -5 1 1 12.02 9.70 7.53 o -4 1 1 13689.15 13333.36 203.13 o -3 1 1 2718.38 2586.18 55.14 o -2 1 1 10723.42 10580.21 108.04 o -1 1 1 780.75 839.73 19.99 o 0 1 1 10736.09 10914.41 104.45 o 1 1 1 7590.72 8140.85 81.91 o 2 1 1 2941.67 3077.54 41.53 o 3 1 1 791.01 838.38 30.83 o 4 1 1 5869.03 5955.80 71.84 o 5 1 1 32.38 50.07 8.84 o 6 1 1 7.32 4.72 6.26 o 7 1 1 4503.93 4785.06 122.22 o 8 1 1 2919.75 3191.94 104.16 o 9 1 1 612.91 648.52 51.52 o 10 1 1 192.23 145.58 32.23 o -9 2 1 4.15 6.30 18.62 o -8 2 1 327.21 329.53 38.36 o -7 2 1 183.20 165.90 17.10 o -6 2 1 1839.92 1862.70 44.60 o -5 2 1 1270.71 1296.98 33.21 o -4 2 1 43.90 31.12 6.46 o -3 2 1 28360.75 28449.74 267.73 o -2 2 1 2186.11 2169.89 30.95 o -1 2 1 4767.39 4846.58 54.21 o 0 2 1 652.85 613.10 25.12 o 1 2 1 3756.41 3758.40 36.74 o 2 2 1 32446.73 33687.86 354.68 o 3 2 1 1081.70 953.92 19.00 o 4 2 1 186.01 156.77 11.00 o 5 2 1 3646.82 3705.42 59.22 o 6 2 1 863.59 817.14 28.40 o 7 2 1 2883.22 3007.43 97.47 o 8 2 1 1815.95 1910.28 81.30 o 9 2 1 1027.30 1135.80 68.75 o 10 2 1 256.03 268.03 39.48 o -9 3 1 134.31 94.40 28.72 o -8 3 1 349.54 308.73 35.80 o -7 3 1 3110.88 3017.08 98.86 o -6 3 1 0.47 7.08 8.84 o -5 3 1 544.87 515.98 19.49 o -4 3 1 8944.08 8868.43 101.98 o -3 3 1 4532.85 4657.72 57.64 o -2 3 1 2283.03 2085.69 54.31 o -1 3 1 58.58 64.79 2.93 o 0 3 1 3601.50 3568.48 34.27 o 1 3 1 10178.65 10594.69 92.42 o 2 3 1 75.86 86.15 6.87 o 3 3 1 79.41 73.69 7.45 o 4 3 1 5481.45 5383.07 73.01 o 5 3 1 6.14 5.84 6.50 o 6 3 1 238.49 219.85 28.72 o 7 3 1 2909.97 3211.56 105.55 o 8 3 1 3268.27 3483.50 118.10 o 9 3 1 216.20 220.47 39.70 o 10 3 1 23.80 2.06 21.19 o -9 4 1 5.61 16.34 18.57 o -8 4 1 658.45 671.05 52.64 o -7 4 1 455.03 364.32 37.92 o -6 4 1 2733.48 2654.59 87.88 o -5 4 1 911.37 830.80 45.28 o -4 4 1 428.97 351.78 27.43 o -3 4 1 12312.62 12517.56 202.40 o -2 4 1 880.32 743.15 35.96 o -1 4 1 25.58 32.41 6.94 o 0 4 1 3794.19 3746.00 33.81 o 1 4 1 917.05 904.79 15.38 o 2 4 1 3466.03 3704.63 37.69 o 3 4 1 783.91 682.59 19.06 o 4 4 1 1584.36 1562.02 31.80 o 5 4 1 3142.86 3193.22 95.07 o 6 4 1 625.63 625.33 45.22 o 7 4 1 1474.41 1608.85 75.33 o 8 4 1 1065.88 1108.81 67.52 o 9 4 1 352.30 412.83 48.23 o -9 5 1 34.84 6.80 17.45 o -8 5 1 180.10 194.21 35.63 o -7 5 1 3758.43 3914.56 119.94 o -6 5 1 70.27 70.42 21.80 o -5 5 1 880.15 880.98 49.35 o 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