#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016628.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_2016628_Fobs loop_ _publ_author_name 'Machado, Aline' 'Manzoni de Oliveira, Gelson N.' 'Fenner, Herton' 'Burrow, Robert A.' _publ_section_title ; A centrosymmetric polymorph of chloridotris(triphenylphosphine-\kP)copper(I) at 150K ; _journal_coeditor_code BG3066 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m233 _journal_page_last m236 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.496 _cell_angle_gamma 90.000 _cell_length_a 43.2534 _cell_length_b 9.9863 _cell_length_c 44.3540 _exptl_crystal_F_000 7360.00 _reflns_d_resolution_high 0.7095 _[local]_cod_data_source_file bg3066Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RB_HF_R85_nac in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 2151.42 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 6 0 0 8903.57 10562.64 236.59 o 8 0 0 115792.02 113339.48 1405.88 o 10 0 0 93353.64 87607.77 1137.70 o 12 0 0 79518.71 74774.17 1007.70 o 14 0 0 29077.22 30258.88 713.91 o 16 0 0 93956.74 91413.02 1194.83 o 18 0 0 55119.39 48666.20 744.76 o 20 0 0 153956.92 169419.17 2106.97 o 22 0 0 559652.38 575093.19 7225.03 o 24 0 0 27568.00 27938.83 753.88 o 26 0 0 111672.85 117244.73 1724.91 o 28 0 0 14370.21 13458.89 463.35 o 30 0 0 29899.97 31540.07 834.36 o 32 0 0 39024.07 43308.34 1410.71 o 34 0 0 59925.31 63167.13 1833.30 o 36 0 0 7418.60 7166.38 663.09 o 38 0 0 54318.18 54593.05 1761.43 o 40 0 0 13932.91 14683.54 1181.41 o 42 0 0 48492.93 51986.93 2803.67 o 44 0 0 302.54 711.68 726.63 o 46 0 0 35706.01 38507.99 2692.46 o 48 0 0 20687.24 19867.00 3158.75 o 50 0 0 2432.42 1603.91 967.32 o 52 0 0 18455.44 21960.08 2253.75 o 54 0 0 1707.69 715.93 1530.34 o 5 1 0 5293.34 4880.50 109.42 o 7 1 0 28632.20 26856.54 272.99 o 9 1 0 3314.33 2638.43 75.22 o 11 1 0 122949.17 114675.08 987.47 o 13 1 0 1690.34 1632.73 77.63 o 15 1 0 4403.23 4563.75 132.31 o 17 1 0 27270.03 26731.81 347.83 o 19 1 0 16717.21 16852.45 301.66 o 21 1 0 17255.08 18428.98 370.76 o 23 1 0 44548.44 43701.68 605.29 o 25 1 0 4035.86 3563.42 173.41 o 27 1 0 7570.13 6941.60 243.29 o 29 1 0 17369.79 16042.19 401.68 o 31 1 0 4753.87 4885.08 254.62 o 33 1 0 4840.70 6158.06 393.98 o 35 1 0 716.64 868.11 262.50 o 37 1 0 255.61 454.58 314.14 o 39 1 0 3111.72 4057.65 471.24 o 41 1 0 4515.93 3966.81 499.00 o 43 1 0 340.14 478.29 381.68 o 45 1 0 7254.50 7297.77 869.82 o 47 1 0 262.45 356.16 545.46 o 49 1 0 1262.50 1701.28 689.58 o 51 1 0 1556.84 1047.11 646.55 o 53 1 0 1790.61 1707.51 800.11 o 55 1 0 493.58 622.63 861.19 o 0 2 0 909804.44 1020934.94 22966.02 o 2 2 0 230455.00 257621.89 4458.29 o 4 2 0 1208.12 908.88 68.31 o 6 2 0 13106.98 15075.98 226.34 o 8 2 0 745.83 645.45 61.78 o 10 2 0 61.42 80.75 44.61 o 12 2 0 151474.23 157392.20 1454.22 o 14 2 0 67.63 180.47 51.19 o 16 2 0 18583.54 19124.76 311.53 o 18 2 0 1206.61 832.30 93.96 o 20 2 0 12075.78 16548.35 324.08 o 22 2 0 52080.38 52826.38 701.48 o 24 2 0 9261.27 8959.23 287.69 o 26 2 0 3181.33 3202.02 189.95 o 28 2 0 2359.08 3041.57 218.65 o 30 2 0 5272.60 5905.37 310.68 o 32 2 0 64368.43 68712.69 1223.62 o 34 2 0 17137.11 18824.06 717.11 o 36 2 0 6746.33 7069.24 561.29 o 38 2 0 5944.77 5456.37 526.25 o 40 2 0 5851.81 6065.00 570.87 o 42 2 0 480.19 405.87 368.43 o 44 2 0 1571.18 1070.30 424.53 o 46 2 0 157.82 309.14 403.77 o 48 2 0 1824.38 1825.55 676.19 o 50 2 0 848.47 940.19 777.45 o 52 2 0 104.67 800.51 871.16 o 54 2 0 131.23 70.90 831.30 o 1 3 0 31390.29 30931.24 531.57 o 3 3 0 55817.71 52884.15 939.58 o 5 3 0 4710.78 4022.75 134.59 o 7 3 0 104890.71 100594.17 1321.30 o 9 3 0 872.01 664.15 69.91 o 11 3 0 76530.77 70858.55 893.74 o 13 3 0 167.86 260.81 71.04 o 15 3 0 51122.77 45097.10 590.02 o 17 3 0 2853.08 3146.46 122.77 o 19 3 0 331020.78 314450.91 3097.86 o 21 3 0 8650.62 7850.87 251.85 o 23 3 0 93493.29 89804.55 1200.49 o 25 3 0 6022.91 5939.01 252.90 o 27 3 0 38878.86 35176.14 665.28 o 29 3 0 52016.19 48087.13 934.30 o 31 3 0 7267.71 7498.63 369.23 o 33 3 0 73939.66 71826.84 1284.93 o 35 3 0 4921.59 4357.01 383.19 o 37 3 0 17790.91 17330.11 820.92 o 39 3 0 5853.10 5617.38 548.49 o 41 3 0 18520.03 20033.48 986.28 o 43 3 0 82.87 155.00 408.33 o 45 3 0 13721.70 12523.46 1242.02 o 47 3 0 3733.62 3778.91 654.91 o 49 3 0 7054.09 5165.13 794.47 o 51 3 0 7474.01 7518.12 1349.09 o 53 3 0 8644.64 10423.36 1641.61 o 0 4 0 46887.20 62875.59 1323.90 o 2 4 0 41763.71 48618.27 817.64 o 4 4 0 19269.57 24426.49 485.45 o 6 4 0 39605.78 46271.60 693.74 o 8 4 0 121456.77 145790.06 1780.06 o 10 4 0 2158.40 2878.94 166.27 o 12 4 0 13041.98 16788.90 316.73 o 14 4 0 20685.38 21130.07 492.51 o 16 4 0 1173.32 1231.32 114.99 o 18 4 0 46175.95 52073.64 748.48 o 20 4 0 42.30 117.98 91.41 o 22 4 0 10753.13 11936.05 296.10 o 24 4 0 189.55 108.14 132.09 o 26 4 0 13987.53 14085.89 584.67 o 28 4 0 1698.35 1775.18 194.56 o 30 4 0 7183.26 7371.56 484.33 o 32 4 0 2483.71 2224.08 280.02 o 34 4 0 2146.99 2237.36 433.91 o 36 4 0 5289.13 5315.08 499.00 o 38 4 0 2280.05 2896.37 526.37 o 40 4 0 1787.72 1675.45 475.14 o 42 4 0 3191.96 2287.43 562.44 o 44 4 0 1103.23 1080.34 491.28 o 46 4 0 4492.59 5364.81 981.14 o 48 4 0 15683.73 16995.42 1958.55 o 50 4 0 305.66 1247.06 615.21 o 52 4 0 748.79 581.68 621.61 o 1 5 0 126.36 158.70 71.89 o 3 5 0 2821.42 4012.37 222.57 o 5 5 0 5785.78 5419.15 196.47 o 7 5 0 5736.54 7962.30 214.19 o 9 5 0 5284.41 6391.25 189.28 o 11 5 0 13240.44 14752.93 275.30 o 13 5 0 18026.62 18980.53 359.47 o 15 5 0 720.83 1016.94 131.60 o 17 5 0 3670.48 3436.27 182.84 o 19 5 0 614.12 946.36 140.12 o 21 5 0 2685.18 2701.20 209.92 o 23 5 0 3537.10 2908.35 200.67 o 25 5 0 4513.32 4415.38 267.02 o 27 5 0 27048.88 26339.70 748.53 o 29 5 0 10913.77 10288.53 523.74 o 31 5 0 4641.84 3497.84 378.76 o 33 5 0 185.89 382.57 301.51 o 35 5 0 22.46 -9.97 311.51 o 37 5 0 1602.98 2091.98 451.02 o 39 5 0 23.87 817.75 402.26 o 41 5 0 316.28 -43.44 422.01 o 43 5 0 689.17 610.47 480.11 o 45 5 0 1874.04 1978.04 587.13 o 47 5 0 148.27 140.32 512.04 o 49 5 0 467.83 1417.56 625.68 o 51 5 0 49.10 -338.38 568.63 o 0 6 0 6384.11 6311.91 495.03 o 2 6 0 2695.03 3129.84 175.67 o 4 6 0 2126.79 1475.12 122.58 o 6 6 0 59147.55 68439.34 1027.79 o 8 6 0 7330.27 8086.25 244.67 o 10 6 0 1219.27 1569.97 123.73 o 12 6 0 26692.15 30230.73 448.97 o 14 6 0 1362.90 1346.30 141.43 o 16 6 0 10102.60 11626.34 349.50 o 18 6 0 2033.51 1610.11 196.70 o 20 6 0 5467.95 5609.69 344.73 o 22 6 0 7049.37 6933.42 371.79 o 24 6 0 874.82 839.01 198.59 o 26 6 0 20805.34 21736.03 602.71 o 28 6 0 1401.84 1122.52 279.44 o 30 6 0 6797.09 6855.34 635.51 o 32 6 0 300.49 273.07 278.36 o 34 6 0 9215.19 9527.81 656.64 o 36 6 0 1643.83 2385.76 448.59 o 38 6 0 167.82 486.92 401.54 o 40 6 0 3895.99 4130.55 641.19 o 42 6 0 60.75 645.78 486.10 o 44 6 0 2131.26 1862.76 651.11 o 46 6 0 780.89 31.17 504.17 o 48 6 0 370.00 382.83 566.58 o 50 6 0 564.82 440.68 787.44 o 1 7 0 26033.01 23670.96 601.49 o 3 7 0 14269.87 13259.97 378.97 o 5 7 0 15676.21 15184.54 393.14 o 7 7 0 139.77 197.54 146.87 o 9 7 0 346.26 519.15 114.74 o 11 7 0 412.01 529.14 132.99 o 13 7 0 3268.52 3189.45 163.19 o 15 7 0 20093.20 19721.89 507.30 o 17 7 0 276.42 377.89 172.73 o 19 7 0 43599.50 43023.38 893.49 o 21 7 0 11449.50 10539.50 426.83 o 23 7 0 7481.98 7495.23 389.03 o 25 7 0 1829.52 1958.03 281.12 o 27 7 0 4212.73 4523.88 310.25 o 29 7 0 2840.77 3143.20 374.45 o 31 7 0 2193.62 2152.15 348.63 o 33 7 0 8274.41 8301.14 570.34 o 35 7 0 3977.27 4884.09 564.25 o 37 7 0 15885.85 15490.36 1179.26 o 39 7 0 5456.15 5294.21 634.06 o 41 7 0 11673.41 11224.24 870.27 o 43 7 0 1165.66 1479.34 561.71 o 45 7 0 399.99 579.21 548.29 o 47 7 0 262.00 -508.21 508.21 o 0 8 0 185.98 793.98 335.56 o 2 8 0 1020.08 947.06 183.52 o 4 8 0 6511.58 8676.00 386.99 o 6 8 0 188.84 369.82 149.30 o 8 8 0 741.61 790.63 148.90 o 10 8 0 227.27 396.36 162.32 o 12 8 0 2495.47 2197.61 224.36 o 14 8 0 4127.25 5462.76 290.43 o 16 8 0 844.84 745.66 253.36 o 18 8 0 6460.42 7877.31 418.98 o 20 8 0 46.34 122.76 217.99 o 22 8 0 11.70 214.05 204.65 o 24 8 0 2208.93 2511.14 302.35 o 26 8 0 5.74 116.71 251.04 o 28 8 0 2346.99 2308.60 334.15 o 30 8 0 37.96 163.98 276.05 o 32 8 0 5672.36 5862.12 618.81 o 34 8 0 370.67 379.76 379.07 o 36 8 0 8698.34 8222.26 927.52 o 38 8 0 3602.44 3436.66 564.27 o 40 8 0 208.36 105.31 426.40 o 42 8 0 141.25 451.44 466.72 o 44 8 0 182.62 264.28 527.92 o 1 9 0 2195.42 2386.40 293.88 o 3 9 0 3631.20 4568.86 326.72 o 5 9 0 75.32 -163.90 163.90 o 7 9 0 25.42 211.98 164.65 o 9 9 0 35.59 0.11 157.57 o 11 9 0 490.69 298.85 168.99 o 13 9 0 2226.76 1624.38 233.35 o 15 9 0 28.57 18.54 218.51 o 17 9 0 2753.44 2471.28 286.29 o 19 9 0 11091.88 11309.80 536.46 o 21 9 0 2101.88 1784.89 244.79 o 23 9 0 11860.70 12546.60 552.44 o 25 9 0 6699.50 6480.00 443.55 o 27 9 0 13.08 32.05 248.65 o 29 9 0 5819.05 5061.49 595.64 o 31 9 0 592.28 292.08 345.52 o 33 9 0 3547.18 2882.59 456.32 o 35 9 0 515.19 571.66 434.52 o 37 9 0 294.31 908.43 462.23 o 39 9 0 1279.21 1562.71 527.97 o 41 9 0 1042.73 710.16 480.54 o 0 10 0 63018.21 71433.49 1963.98 o 2 10 0 5208.65 5595.16 388.98 o 4 10 0 44636.36 50672.19 1063.94 o 6 10 0 1328.91 1347.02 243.48 o 8 10 0 2914.17 3249.04 267.24 o 10 10 0 1757.36 1931.59 262.43 o 12 10 0 49.97 13.61 197.99 o 14 10 0 4764.71 4750.29 349.02 o 16 10 0 2929.70 3062.80 312.85 o 18 10 0 9924.17 11634.54 541.11 o 20 10 0 13208.62 15233.86 709.78 o 22 10 0 6687.13 8250.24 508.58 o 24 10 0 5761.65 5491.41 379.41 o 26 10 0 2785.65 3165.79 420.59 o 28 10 0 2851.97 2109.74 383.83 o 30 10 0 431.63 98.10 339.72 o 32 10 0 2976.89 2364.89 441.91 o 34 10 0 4022.54 3380.62 711.23 o 36 10 0 1020.31 1833.35 524.99 o 38 10 0 5368.88 5710.83 685.84 o 1 11 0 1452.29 978.60 333.71 o 3 11 0 154.05 120.56 208.50 o 5 11 0 1006.06 1057.20 266.80 o 7 11 0 985.95 903.11 235.63 o 9 11 0 3605.52 3449.01 317.75 o 11 11 0 1114.59 831.18 260.22 o 13 11 0 833.49 765.32 262.88 o 15 11 0 1077.02 879.04 283.52 o 17 11 0 112.60 230.49 271.27 o 19 11 0 2529.45 2489.94 379.66 o 21 11 0 358.34 118.53 263.93 o 23 11 0 409.63 532.46 317.74 o 25 11 0 0.53 127.75 316.43 o 27 11 0 123.24 562.93 343.26 o 29 11 0 72.94 -89.18 477.00 o 31 11 0 1929.04 1670.99 422.68 o 33 11 0 5399.22 5366.52 626.03 o 0 12 0 1853.70 3717.94 895.50 o 2 12 0 164.40 37.51 275.76 o 4 12 0 75.62 -54.42 238.46 o 6 12 0 492.28 416.28 276.07 o 8 12 0 738.52 913.57 318.46 o 10 12 0 2044.73 1416.25 320.54 o 12 12 0 32.77 412.35 312.32 o 14 12 0 862.41 710.79 313.94 o 16 12 0 2526.28 1918.67 603.04 o 18 12 0 1085.61 724.12 485.04 o 20 12 0 6088.41 6173.87 507.76 o 22 12 0 2190.91 958.44 485.58 o 24 12 0 397.92 957.29 356.95 o 26 12 0 1470.93 1168.13 424.09 o 28 12 0 0.13 171.18 456.23 o 1 13 0 6580.26 5260.58 491.82 o 3 13 0 10596.68 8616.72 797.34 o 5 13 0 79.87 308.81 420.72 o 7 13 0 7383.61 7668.02 736.75 o 9 13 0 365.17 979.01 480.47 o 11 13 0 10997.99 11400.16 1098.84 o 13 13 0 477.50 963.13 484.76 o 15 13 0 12056.82 13207.67 1152.13 o 17 13 0 41.69 145.80 529.47 o 19 13 0 12390.29 10635.49 1036.11 o 21 13 0 3055.72 2563.70 568.27 o 0 14 0 1368.56 1491.63 825.82 o 2 14 0 2188.75 1558.73 867.11 o 4 14 0 4877.12 3194.88 1016.79 o -55 1 1 4480.82 6812.08 1232.66 o -53 1 1 889.02 592.87 675.20 o -51 1 1 5482.04 7440.37 1057.95 o -49 1 1 6843.76 7779.88 1137.33 o -47 1 1 229.99 115.11 537.84 o -45 1 1 8873.30 8411.44 1030.31 o -43 1 1 3944.07 4160.85 530.97 o -41 1 1 2760.30 3048.07 461.80 o -39 1 1 9475.99 9975.18 668.78 o -37 1 1 7851.25 6951.20 540.33 o -35 1 1 1198.03 1535.36 277.80 o -33 1 1 5114.51 5301.86 366.08 o -31 1 1 1968.64 1694.60 180.72 o -29 1 1 24592.98 24471.93 704.61 o -27 1 1 27.57 227.61 168.24 o -25 1 1 71264.84 72551.08 865.95 o -23 1 1 23256.82 21791.96 374.09 o -21 1 1 32725.84 32548.72 440.89 o -19 1 1 214594.58 214273.13 1912.13 o -17 1 1 4813.73 7335.35 194.02 o -15 1 1 130965.30 128864.02 1178.30 o -13 1 1 3374.93 3350.13 115.70 o -11 1 1 6586.49 7362.74 137.67 o -9 1 1 481.91 553.53 46.54 o -7 1 1 5204.82 4573.86 103.79 o -5 1 1 5647.29 5321.00 163.92 o 3 1 1 56122.11 21672.98 3027.14 o 5 1 1 8129.13 7253.48 146.49 o 7 1 1 51475.07 48335.97 465.23 o 9 1 1 63082.92 60782.59 586.88 o 11 1 1 72.72 -47.07 47.07 o 13 1 1 79.78 5.36 46.56 o 15 1 1 421.44 503.86 63.67 o 17 1 1 57387.50 57939.92 656.47 o 19 1 1 14566.79 12365.94 258.92 o 21 1 1 26662.96 27446.83 428.06 o 23 1 1 76519.70 73979.18 910.13 o 25 1 1 3389.99 3182.80 166.44 o 27 1 1 38288.91 37496.18 550.48 o 29 1 1 1624.76 1690.14 168.88 o 31 1 1 8658.02 7115.22 301.29 o 33 1 1 19736.64 19873.49 592.66 o 35 1 1 12255.69 10262.63 544.17 o 37 1 1 27094.04 28850.98 1523.82 o 39 1 1 973.62 855.55 358.76 o 41 1 1 25505.42 25805.66 1105.27 o 43 1 1 3492.39 3496.31 587.89 o 45 1 1 3919.20 5944.95 1244.11 o 47 1 1 76.33 250.64 539.45 o 49 1 1 1725.65 1946.77 709.80 o 51 1 1 6296.89 6239.31 964.15 o 53 1 1 23.01 459.11 688.26 o 55 1 1 2121.93 138.33 880.98 o -54 2 1 2237.27 3394.63 1025.39 o -52 2 1 2726.59 2814.72 935.53 o -50 2 1 456.54 139.53 690.86 o -48 2 1 88.57 1421.40 615.45 o -46 2 1 4948.10 5104.94 601.19 o -44 2 1 624.68 237.98 381.54 o -42 2 1 4536.80 4521.14 574.75 o -40 2 1 17440.27 17042.39 876.51 o -38 2 1 13719.71 14747.74 1130.42 o -36 2 1 2476.82 3492.24 409.02 o -34 2 1 12781.94 13668.60 579.98 o -32 2 1 29909.30 32486.72 946.00 o -30 2 1 49.69 275.77 164.57 o -28 2 1 18202.40 17481.46 526.88 o -26 2 1 7661.58 6999.96 260.84 o -24 2 1 41.09 155.13 101.24 o -22 2 1 32424.43 31056.01 489.04 o -20 2 1 52341.36 53977.45 643.24 o -18 2 1 27305.74 25204.25 368.91 o -16 2 1 4427.55 4055.12 141.33 o -14 2 1 625.11 357.29 71.83 o -12 2 1 2678.60 3136.84 93.46 o -10 2 1 6255.01 7537.88 137.18 o -8 2 1 17772.60 16843.60 241.13 o -6 2 1 61357.51 62670.44 917.56 o -4 2 1 44042.50 39841.70 618.27 o -2 2 1 263058.41 261641.91 3837.68 o 0 2 1 249409.06 241819.63 3925.61 o 2 2 1 3035.52 3451.94 202.43 o 4 2 1 42773.29 41629.02 569.89 o 6 2 1 10.11 -31.66 42.47 o 8 2 1 22370.10 22914.94 356.60 o 10 2 1 58070.17 62457.54 700.38 o 12 2 1 52849.86 53420.20 864.08 o 14 2 1 87.00 325.79 56.75 o 16 2 1 54558.95 53521.86 654.89 o 18 2 1 41792.98 38733.63 528.29 o 20 2 1 49352.39 44313.74 592.88 o 22 2 1 12347.65 11806.15 298.67 o 24 2 1 20126.60 19396.86 400.98 o 26 2 1 7981.06 7631.87 292.21 o 28 2 1 2636.24 2866.89 218.96 o 30 2 1 32092.24 32948.16 694.17 o 32 2 1 229.60 816.39 217.97 o 34 2 1 50442.43 51969.45 1466.23 o 36 2 1 4334.09 4564.55 482.73 o 38 2 1 16734.53 18401.19 907.73 o 40 2 1 4403.80 4455.76 507.27 o 42 2 1 13820.87 13562.32 1001.13 o 44 2 1 1037.82 47.67 390.17 o 46 2 1 473.49 673.66 420.16 o 48 2 1 5265.48 5226.44 858.09 o 50 2 1 910.80 918.35 770.80 o 52 2 1 6033.63 4542.38 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