#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/27/2202714.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_2202714_Fobs loop_ _publ_author_name 'Rabe, Gerd W.' 'Liable-Sands, Louise M.' 'Golen, James A.' 'Rheingold, Arnold L.' _publ_section_title ; Bis(\m-2,2'-4,4'-6,6'-hexamethyl-\m-terphenyl-2'-phosphanido)bis[(N-methylimidazole)rubidium(I)] ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1056 _journal_page_last m1058 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 67.228 _cell_angle_beta 75.138 _cell_angle_gamma 85.917 _cell_length_a 8.6940 _cell_length_b 12.3225 _cell_length_c 13.6724 _exptl_crystal_F_000 532.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file lh6118Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rab04 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 162.68 _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 0 599.21 609.47 21.49 o 2 0 0 188.85 186.13 8.75 o 3 0 0 56.54 58.89 4.52 o 4 0 0 271.76 224.44 9.36 o 5 0 0 1.18 1.92 3.71 o 6 0 0 2335.51 2154.64 95.68 o 7 0 0 499.00 469.28 24.60 o 8 0 0 86.62 87.31 9.73 o 9 0 0 25.80 20.22 8.30 o -9 1 0 224.87 201.93 14.41 o -8 1 0 377.64 371.33 20.68 o -7 1 0 21.43 16.90 7.02 o -6 1 0 1187.94 1230.42 56.37 o -5 1 0 12.54 23.04 4.21 o -4 1 0 1088.01 1224.03 39.26 o -3 1 0 940.77 1032.01 34.18 o -2 1 0 158.65 163.49 7.26 o -1 1 0 175.06 219.29 8.71 o 0 1 0 1846.76 1675.00 45.73 o 1 1 0 428.43 434.73 15.27 o 2 1 0 472.48 495.04 17.18 o 3 1 0 3059.45 2814.08 71.10 o 4 1 0 3206.58 3450.29 185.25 o 5 1 0 293.90 290.81 12.64 o 6 1 0 3046.20 3006.11 131.98 o 7 1 0 45.52 38.94 8.07 o 8 1 0 340.68 321.98 19.02 o 9 1 0 54.12 49.20 9.43 o -9 2 0 442.08 425.43 23.24 o -8 2 0 853.94 844.08 40.60 o -7 2 0 87.95 71.01 8.60 o -6 2 0 656.17 653.92 31.84 o -5 2 0 456.80 441.43 22.56 o -4 2 0 37.81 34.58 4.21 o -3 2 0 2925.72 3114.03 96.07 o -1 2 0 74.11 94.85 5.20 o 0 2 0 1998.57 1778.70 116.94 o 1 2 0 2575.16 2427.53 61.50 o 2 2 0 865.44 934.25 30.49 o 3 2 0 1906.03 1877.29 48.18 o 4 2 0 2487.65 2385.90 60.74 o 5 2 0 494.28 475.83 14.02 o 6 2 0 16.57 9.28 6.11 o 7 2 0 708.65 796.39 38.86 o 8 2 0 37.53 32.98 8.07 o 9 2 0 120.52 115.00 11.55 o -9 3 0 224.52 223.13 15.09 o -8 3 0 551.28 545.11 28.07 o -7 3 0 374.24 334.13 18.86 o -6 3 0 36.49 37.35 7.77 o -5 3 0 884.88 1006.09 46.71 o -4 3 0 678.39 816.27 31.05 o -3 3 0 911.36 961.71 31.39 o -2 3 0 15466.94 17973.77 543.52 o -1 3 0 3117.03 3202.46 98.69 o 0 3 0 420.99 508.78 17.67 o 1 3 0 5381.67 4982.98 124.34 o 2 3 0 831.33 799.28 21.68 o 3 3 0 1880.03 1823.33 57.41 o 4 3 0 1478.36 1515.33 48.29 o 5 3 0 370.63 331.01 21.70 o 6 3 0 57.74 45.35 7.85 o 7 3 0 22.97 29.35 7.70 o 8 3 0 128.53 152.50 13.21 o 9 3 0 158.68 164.50 13.36 o -9 4 0 124.14 122.47 11.77 o -8 4 0 35.03 29.88 8.00 o -7 4 0 784.70 800.69 38.41 o -6 4 0 555.51 551.30 27.84 o -5 4 0 2228.07 2203.76 97.64 o -4 4 0 778.63 858.11 28.44 o -3 4 0 60.55 66.90 5.09 o -2 4 0 341.69 398.39 14.54 o -1 4 0 3000.90 3123.74 101.34 o 0 4 0 158.29 146.10 4.97 o 1 4 0 5432.09 4697.17 125.26 o 2 4 0 151.85 150.06 6.01 o 3 4 0 729.90 724.04 24.45 o 4 4 0 6.96 7.46 3.42 o 5 4 0 707.56 646.40 22.46 o 6 4 0 10.51 8.72 4.58 o 7 4 0 867.66 977.48 32.86 o 9 4 0 289.27 295.87 19.32 o -9 5 0 135.54 114.62 11.39 o -8 5 0 159.73 190.53 14.11 o -7 5 0 904.58 1039.67 48.75 o -6 5 0 46.77 39.84 8.00 o -5 5 0 2332.82 2474.81 109.26 o -4 5 0 1797.82 2247.00 99.53 o -3 5 0 2990.22 3295.86 101.78 o -2 5 0 2075.48 2269.43 70.89 o -1 5 0 3325.72 3151.44 79.45 o 0 5 0 1226.65 1159.83 26.46 o 1 5 0 2268.05 1926.69 49.40 o 2 5 0 141.54 174.68 7.88 o 3 5 0 2158.54 1972.94 50.72 o 4 5 0 432.75 412.71 12.66 o 5 5 0 1427.25 1515.48 48.68 o 6 5 0 9.38 6.38 4.56 o 7 5 0 377.12 408.73 16.03 o 8 5 0 63.58 74.78 7.57 o 9 5 0 11.79 9.73 8.83 o -9 6 0 283.01 264.41 17.36 o -8 6 0 372.09 381.82 21.66 o -7 6 0 218.89 243.28 15.85 o -6 6 0 783.75 823.85 39.54 o -5 6 0 235.02 270.07 16.30 o -4 6 0 130.31 139.98 11.02 o -3 6 0 1007.84 1261.48 40.70 o -2 6 0 1046.90 940.35 25.23 o -1 6 0 2861.32 3004.07 75.92 o 0 6 0 210.74 151.04 6.25 o 1 6 0 1267.12 1267.06 33.36 o 2 6 0 201.67 196.27 7.39 o 3 6 0 857.54 879.02 24.03 o 4 6 0 170.36 165.63 6.98 o 5 6 0 522.21 542.30 16.03 o 6 6 0 260.23 280.50 15.47 o 7 6 0 50.33 52.69 6.62 o 8 6 0 180.07 177.71 9.95 o -8 7 0 218.20 217.32 15.54 o -7 7 0 611.49 628.42 31.69 o -6 7 0 157.92 179.29 13.28 o -5 7 0 192.68 198.53 13.58 o -4 7 0 713.85 753.00 36.37 o -3 7 0 517.99 588.12 29.35 o -2 7 0 1248.16 1284.40 33.79 o -1 7 0 245.18 240.96 6.47 o 0 7 0 380.65 364.81 11.42 o 1 7 0 303.44 291.73 9.67 o 2 7 0 2337.26 2117.16 66.58 o 3 7 0 144.84 131.68 6.34 o 4 7 0 553.76 587.27 17.09 o 5 7 0 7.01 10.56 4.37 o 6 7 0 158.33 159.05 8.99 o 7 7 0 128.77 115.26 8.16 o 8 7 0 66.06 70.10 7.76 o -8 8 0 448.36 409.44 23.39 o -7 8 0 0.87 6.64 7.92 o -6 8 0 10.69 17.36 8.45 o -5 8 0 77.40 85.57 10.41 o -4 8 0 991.87 1015.37 47.77 o -3 8 0 370.58 355.96 13.85 o -2 8 0 743.93 704.80 15.25 o -1 8 0 303.57 319.56 9.04 o 0 8 0 211.21 237.81 8.73 o 1 8 0 6.57 9.78 3.79 o 2 8 0 977.07 872.01 23.99 o 3 8 0 498.81 478.70 14.46 o 4 8 0 317.16 304.53 10.46 o 5 8 0 22.55 22.38 4.84 o 6 8 0 174.59 187.97 10.14 o 7 8 0 3.21 -2.96 4.77 o -7 9 0 486.41 469.65 25.73 o -6 9 0 348.43 362.88 21.05 o -5 9 0 47.30 48.75 9.66 o -4 9 0 1021.98 996.73 47.01 o -3 9 0 7.44 17.81 8.15 o -2 9 0 362.70 355.03 20.07 o -1 9 0 52.59 51.52 4.89 o 0 9 0 1555.50 1542.30 40.45 o 1 9 0 13.26 10.64 4.21 o 2 9 0 623.94 596.44 17.44 o 3 9 0 11.01 6.97 4.16 o 4 9 0 320.54 291.07 10.33 o 5 9 0 44.63 48.74 6.61 o 6 9 0 253.01 272.42 12.72 o 7 9 0 12.23 13.50 6.08 o -6 10 0 601.44 608.19 31.62 o -5 10 0 24.72 26.94 8.98 o -4 10 0 368.85 345.60 20.45 o -3 10 0 139.04 151.14 13.43 o -2 10 0 397.41 387.55 21.58 o -1 10 0 570.16 595.22 30.41 o 0 10 0 1722.27 1489.67 39.21 o 1 10 0 109.08 120.87 6.78 o 2 10 0 49.20 42.37 5.08 o 3 10 0 340.30 339.39 28.11 o 4 10 0 213.27 200.95 8.41 o 5 10 0 48.36 58.95 7.11 o 6 10 0 244.90 227.76 11.73 o -6 11 0 179.37 161.41 14.64 o -5 11 0 32.15 31.32 10.19 o -4 11 0 21.54 8.68 8.83 o -3 11 0 182.84 195.74 14.64 o -2 11 0 25.11 16.15 7.77 o -1 11 0 139.63 167.37 13.58 o 0 11 0 44.59 39.92 8.98 o 1 11 0 87.39 98.44 6.27 o 2 11 0 253.03 226.82 9.10 o 3 11 0 669.53 683.10 19.92 o 4 11 0 362.48 334.26 11.63 o 5 11 0 121.51 144.77 9.47 o -4 12 0 1.30 9.21 8.60 o -3 12 0 835.35 805.07 39.92 o -2 12 0 608.17 510.70 27.47 o -1 12 0 31.63 36.97 10.19 o 1 12 0 197.23 194.53 14.94 o 2 12 0 22.68 11.02 4.85 o 3 12 0 63.65 79.28 6.61 o 4 12 0 69.39 60.55 6.39 o -3 13 0 173.08 164.42 14.79 o -2 13 0 76.09 59.91 11.55 o -1 13 0 9.59 19.24 9.28 o 0 13 0 0.69 15.85 9.66 o 1 13 0 497.55 450.71 25.66 o 2 13 0 10.71 4.98 8.75 o 0 -13 1 393.12 349.75 21.05 o 1 -13 1 24.18 35.92 11.17 o -3 -12 1 86.95 89.47 6.96 o -2 -12 1 114.05 133.56 12.83 o -1 -12 1 44.13 32.60 9.96 o 0 -12 1 696.97 630.45 32.45 o 1 -12 1 479.57 357.30 21.05 o 2 -12 1 3.82 -1.51 7.47 o 3 -12 1 120.41 83.76 11.39 o 4 -12 1 20.07 23.69 8.60 o -4 -11 1 34.37 25.90 5.55 o -3 -11 1 118.51 123.76 7.28 o -2 -11 1 1.79 7.49 4.66 o 0 -11 1 166.38 194.83 15.09 o 1 -11 1 255.19 231.13 15.85 o 2 -11 1 50.29 61.80 9.89 o 3 -11 1 586.12 560.81 29.13 o 4 -11 1 293.53 343.49 20.75 o 5 -11 1 72.08 64.82 11.55 o -5 -10 1 102.91 102.22 8.32 o -4 -10 1 17.82 10.56 4.88 o -3 -10 1 806.82 804.64 22.83 o -2 -10 1 533.29 524.09 15.86 o -1 -10 1 472.43 452.66 14.08 o 0 -10 1 5.10 1.21 7.39 o 2 -10 1 12.78 11.02 8.07 o 3 -10 1 591.88 569.18 29.20 o 4 -10 1 185.09 210.76 15.24 o 5 -10 1 40.06 48.22 10.19 o 6 -10 1 72.88 84.51 11.70 o -6 -9 1 193.68 192.68 10.56 o -5 -9 1 583.52 615.33 18.32 o -4 -9 1 29.30 18.82 4.77 o -3 -9 1 185.18 173.77 10.35 o -2 -9 1 273.55 297.29 10.34 o -1 -9 1 411.93 385.61 12.30 o 0 -9 1 137.84 138.92 6.82 o 1 -9 1 1418.08 1448.88 66.25 o 2 -9 1 0.98 6.26 7.24 o 3 -9 1 903.13 858.64 41.20 o 4 -9 1 39.54 44.22 8.60 o 5 -9 1 257.35 243.20 15.85 o 6 -9 1 71.27 89.87 11.55 o 7 -9 1 1240.59 1259.33 58.78 o -7 -8 1 134.74 149.24 9.89 o -6 -8 1 277.86 268.89 12.40 o -5 -8 1 469.47 507.02 15.63 o -4 -8 1 18.38 14.87 4.51 o -3 -8 1 61.58 60.32 5.33 o -2 -8 1 764.79 723.73 20.79 o -1 -8 1 758.97 718.13 20.23 o 0 -8 1 655.97 628.66 17.95 o 1 -8 1 1785.90 1775.66 46.03 o 2 -8 1 18.94 21.02 4.80 o 3 -8 1 153.11 172.78 8.66 o 4 -8 1 836.98 839.33 28.30 o 5 -8 1 541.89 593.25 30.03 o 6 -8 1 98.35 112.89 11.85 o 7 -8 1 435.76 440.60 24.15 o 8 -8 1 8.19 6.72 8.22 o -8 -7 1 117.79 137.32 9.55 o -7 -7 1 106.68 130.19 9.19 o -6 -7 1 443.48 427.71 16.64 o -5 -7 1 285.26 287.86 10.31 o -4 -7 1 24.58 21.37 4.45 o -3 -7 1 11.25 11.21 4.13 o -2 -7 1 848.33 766.29 21.30 o -1 -7 1 419.36 465.70 17.09 o 0 -7 1 1000.23 921.70 24.98 o 1 -7 1 626.73 594.39 17.02 o 2 -7 1 604.05 582.98 17.99 o 3 -7 1 21.70 22.62 4.73 o 4 -7 1 1483.95 1628.17 73.50 o 5 -7 1 677.83 679.43 33.43 o 6 -7 1 207.64 226.83 14.87 o 7 -7 1 41.04 49.88 9.43 o 8 -7 1 128.11 137.64 12.53 o -8 -6 1 596.44 648.18 23.63 o -7 -6 1 2.37 5.52 5.68 o -6 -6 1 204.62 223.16 10.59 o -5 -6 1 33.70 36.75 4.69 o -4 -6 1 200.37 218.92 9.96 o -3 -6 1 1145.71 1127.12 30.16 o -2 -6 1 1372.93 1299.48 34.31 o -1 -6 1 1162.93 1258.50 33.21 o 0 -6 1 121.57 134.22 7.26 o 1 -6 1 15.01 8.95 2.80 o 2 -6 1 1041.89 916.91 19.12 o 3 -6 1 102.60 132.51 7.23 o 4 -6 1 142.39 141.94 11.17 o 5 -6 1 545.84 607.74 30.18 o 6 -6 1 1716.34 1844.58 82.78 o 7 -6 1 26.64 23.92 7.77 o 8 -6 1 483.55 486.33 25.66 o 9 -6 1 20.71 29.05 9.21 o -8 -5 1 322.96 315.11 19.32 o -7 -5 1 698.10 772.49 27.02 o -6 -5 1 142.32 149.50 8.61 o -5 -5 1 497.32 505.87 15.15 o -4 -5 1 1374.78 1355.17 35.75 o -3 -5 1 643.23 747.90 20.76 o -2 -5 1 3514.71 3466.79 93.13 o -1 -5 1 5.42 7.42 3.22 o 0 -5 1 389.62 364.44 11.13 o 1 -5 1 534.12 622.48 15.04 o 2 -5 1 5252.65 5575.35 139.07 o 3 -5 1 5.50 6.54 3.89 o 4 -5 1 1277.79 1560.48 70.25 o 5 -5 1 249.11 276.33 16.15 o 6 -5 1 191.25 205.02 13.58 o 7 -5 1 13.77 21.58 7.24 o 8 -5 1 564.65 613.25 30.86 o 9 -5 1 18.67 12.60 7.85 o -9 -4 1 29.61 34.94 10.56 o -8 -4 1 241.50 259.28 17.05 o -7 -4 1 268.78 292.77 12.66 o -6 -4 1 637.66 655.01 23.06 o -5 -4 1 104.98 114.84 5.91 o -4 -4 1 1932.62 1812.30 46.83 o -3 -4 1 2.82 4.58 3.24 o -2 -4 1 750.31 748.32 20.57 o -1 -4 1 14.57 21.61 3.33 o 0 -4 1 5229.84 5123.64 239.69 o 1 -4 1 459.70 473.89 11.81 o 2 -4 1 788.82 814.09 26.93 o 3 -4 1 9.42 11.44 3.83 o 4 -4 1 4787.93 5767.29 176.12 o 5 -4 1 1535.79 1576.10 70.86 o 6 -4 1 474.06 524.13 26.64 o 7 -4 1 470.92 483.84 24.98 o 8 -4 1 227.08 225.24 14.87 o 9 -4 1 11.26 13.43 7.70 o -9 -3 1 24.13 21.51 7.92 o -8 -3 1 194.43 190.61 14.19 o -7 -3 1 1530.29 1619.41 73.72 o -6 -3 1 87.07 93.05 6.72 o -5 -3 1 900.37 907.27 24.74 o -4 -3 1 1344.42 1268.32 33.45 o -3 -3 1 104.77 88.87 4.94 o -2 -3 1 17.40 31.43 3.42 o -1 -3 1 2311.13 2333.10 59.33 o 0 -3 1 7322.63 6876.09 170.90 o 1 -3 1 6716.36 6651.91 143.18 o 2 -3 1 208.85 300.89 11.44 o 3 -3 1 566.71 578.43 19.80 o 4 -3 1 1623.75 1719.84 54.14 o 5 -3 1 595.18 666.07 32.30 o 6 -3 1 1770.21 1889.78 84.36 o 7 -3 1 43.73 42.94 7.62 o 8 -3 1 80.62 84.06 9.28 o 9 -3 1 74.45 101.94 10.64 o -9 -2 1 35.36 36.45 9.96 o -8 -2 1 27.44 38.03 8.90 o -7 -2 1 166.60 160.73 12.30 o -6 -2 1 26.83 24.37 7.70 o -5 -2 1 960.87 909.24 24.69 o -4 -2 1 376.71 383.63 11.76 o -3 -2 1 2152.30 2098.84 65.74 o -2 -2 1 958.06 845.03 22.78 o -1 -2 1 3200.59 3212.55 80.88 o 0 -2 1 2787.85 2780.49 70.17 o 1 -2 1 6695.45 6750.92 129.92 o 2 -2 1 3477.97 3802.59 116.67 o 3 -2 1 1891.68 2166.26 95.53 o 4 -2 1 460.66 489.80 24.37 o 5 -2 1 2062.21 2177.50 96.28 o 6 -2 1 292.72 300.55 16.90 o 7 -2 1 1143.22 1169.53 53.80 o 8 -2 1 43.00 41.65 8.00 o 9 -2 1 601.03 541.04 27.62 o 10 -2 1 178.12 158.24 13.36 o -9 -1 1 307.54 308.93 19.17 o -8 -1 1 1.90 3.62 7.39 o -7 -1 1 710.55 678.37 33.35 o -6 -1 1 1030.33 1000.13 46.78 o -5 -1 1 397.02 409.04 44.11 o -4 -1 1 446.72 437.44 15.87 o -3 -1 1 2188.97 2199.92 61.59 o -2 -1 1 1055.80 975.94 25.92 o -1 -1 1 1303.57 1245.18 32.45 o 0 -1 1 111.29 131.62 5.02 o 1 -1 1 82.37 119.75 8.07 o 2 -1 1 9631.44 9169.93 393.36 o 3 -1 1 1340.33 1217.97 55.08 o 4 -1 1 2.56 4.98 4.83 o 5 -1 1 1940.87 1969.99 87.46 o 6 -1 1 745.12 763.94 36.37 o 7 -1 1 57.33 60.37 7.92 o 8 -1 1 50.40 53.80 8.75 o 9 -1 1 583.43 570.24 29.13 o 10 -1 1 5.64 11.17 7.62 o -9 0 1 813.66 703.80 35.16 o -8 0 1 144.57 165.40 13.05 o -7 0 1 1535.04 1482.30 67.54 o -6 0 1 304.19 316.70 18.26 o -5 0 1 1579.09 1540.97 49.06 o -4 0 1 399.32 421.64 24.34 o -3 0 1 4447.63 4201.49 197.85 o -2 0 1 130.25 157.89 8.72 o -1 0 1 5549.68 5961.51 205.66 o 0 0 1 2334.37 1951.99 60.83 o 2 0 1 9.71 7.08 2.61 o 3 0 1 5823.06 5382.67 232.34 o 4 0 1 56.42 65.18 4.71 o 5 0 1 2915.39 2973.16 91.95 o 6 0 1 129.24 107.53 9.21 o 7 0 1 632.16 581.26 29.05 o 8 0 1 132.83 134.77 11.32 o 9 0 1 213.30 184.42 13.36 o 10 0 1 0.28 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