#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226087.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_2226087_Fobs loop_ _publ_author_name 'Amirkhanov, Oleksiy V.' 'Marchenko, Ivan O.' 'Moroz, Olesia V.' 'Sliva, Tetyana Yu.' 'Fritsky, Igor O.' _publ_section_title ; Tris{N-[bis(dimethylamino)phosphinoyl]-2,2,2-trichloroacetamido}(triphenylphosphine oxide)holmium(III) ; _journal_coeditor_code CV2713 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m640 _journal_page_last m641 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 120.462 _cell_angle_gamma 90.000 _cell_length_a 12.1338 _cell_length_b 23.2403 _cell_length_c 23.6071 _exptl_crystal_F_000 2663.53 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file cv2713Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' m1 P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 448.20 _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+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 5116.86 5664.04 132.63 o 2 0 0 304.37 265.37 17.26 o 3 0 0 10316.78 8754.51 448.00 o 4 0 0 50538.39 54110.01 799.93 o 5 0 0 66657.44 66137.36 814.09 o 6 0 0 4729.44 4486.50 97.64 o 7 0 0 3084.40 3187.60 84.39 o 8 0 0 606.91 869.22 54.73 o 9 0 0 15458.49 16060.94 399.37 o 10 0 0 152.27 297.48 67.16 o 11 0 0 2783.95 2926.33 151.58 o 1 1 0 174693.38 175493.30 5943.16 o 2 1 0 10109.95 11441.86 114.57 o 3 1 0 2251.29 2601.58 35.09 o 4 1 0 21462.27 21502.24 212.55 o 5 1 0 29164.86 28619.32 281.31 o 6 1 0 2312.59 2294.47 52.70 o 7 1 0 1045.31 842.67 35.53 o 8 1 0 4694.29 4654.44 91.37 o 9 1 0 652.10 824.96 58.54 o 10 1 0 3971.17 3878.54 112.66 o 11 1 0 133.59 154.33 49.47 o 0 2 0 51367.82 62031.76 1428.43 o 1 2 0 13571.74 15775.28 175.73 o 2 2 0 7317.09 9829.82 93.12 o 3 2 0 1659.59 1680.84 27.01 o 4 2 0 8301.32 8308.88 91.49 o 5 2 0 10197.24 10569.26 115.77 o 6 2 0 4708.37 4756.98 72.08 o 7 2 0 1034.57 907.73 36.85 o 8 2 0 691.84 747.50 41.78 o 9 2 0 1586.31 1719.14 61.96 o 10 2 0 0.52 5.54 40.86 o 11 2 0 398.94 382.74 84.00 o 1 3 0 2257.26 1426.21 33.05 o 2 3 0 495.42 438.84 21.39 o 3 3 0 298.09 188.60 9.25 o 4 3 0 426.63 491.10 17.69 o 5 3 0 1170.88 882.48 25.46 o 6 3 0 6202.11 6349.79 87.88 o 7 3 0 141.45 62.22 23.41 o 8 3 0 1.87 0.00 24.70 o 9 3 0 189.92 115.73 30.31 o 10 3 0 543.63 561.43 54.65 o 11 3 0 103.84 113.90 76.21 o 12 3 0 18.87 8.42 86.53 o 0 4 0 88706.99 89329.62 1925.28 o 1 4 0 87275.05 86145.36 974.41 o 2 4 0 21626.35 22715.73 303.04 o 3 4 0 6676.77 5854.50 61.83 o 4 4 0 18923.15 18737.77 173.85 o 5 4 0 5469.77 4780.65 61.76 o 6 4 0 924.80 1140.76 34.22 o 7 4 0 2150.84 1981.89 53.82 o 8 4 0 3722.25 3551.84 75.96 o 9 4 0 885.19 865.52 58.69 o 10 4 0 168.83 264.23 46.48 o 11 4 0 702.13 664.21 99.37 o 12 4 0 182.52 218.74 92.63 o 1 5 0 184842.09 192315.72 2057.39 o 2 5 0 6692.03 7184.53 118.16 o 3 5 0 31746.92 31502.48 349.10 o 4 5 0 1253.30 1375.22 24.35 o 5 5 0 9065.10 8907.16 98.72 o 6 5 0 24913.53 23722.00 263.79 o 7 5 0 1549.20 1583.26 46.18 o 8 5 0 3620.11 4028.31 79.25 o 9 5 0 599.01 579.13 52.11 o 10 5 0 3589.99 3871.60 172.42 o 11 5 0 958.21 1003.16 107.58 o 12 5 0 1800.65 1887.38 150.11 o 0 6 0 97329.57 94594.91 2007.17 o 1 6 0 13406.16 13762.30 152.43 o 2 6 0 15690.09 15561.62 206.88 o 3 6 0 390.57 561.45 31.00 o 4 6 0 31394.48 30960.56 349.50 o 5 6 0 11550.54 12150.61 121.67 o 6 6 0 663.95 728.77 42.61 o 7 6 0 7784.06 7347.05 111.70 o 8 6 0 172.71 202.46 24.63 o 9 6 0 5015.16 5202.65 121.38 o 10 6 0 212.33 174.74 80.00 o 11 6 0 2486.62 2763.60 170.53 o 12 6 0 210.84 114.11 96.42 o 1 7 0 2519.63 2616.45 38.57 o 2 7 0 5396.15 5610.16 130.39 o 3 7 0 12421.97 13302.40 186.53 o 4 7 0 20284.30 23734.04 315.86 o 5 7 0 3626.43 4077.26 97.00 o 6 7 0 420.25 327.82 24.28 o 7 7 0 3621.35 3824.64 75.97 o 8 7 0 3725.00 3729.27 69.47 o 9 7 0 199.04 110.95 69.90 o 10 7 0 906.92 901.06 102.95 o 11 7 0 11.64 0.00 83.79 o 12 7 0 860.44 835.79 121.68 o 0 8 0 582.61 539.37 42.53 o 1 8 0 11450.06 10850.86 124.77 o 2 8 0 86.69 50.08 9.98 o 3 8 0 2884.50 2806.38 62.77 o 4 8 0 784.35 1079.62 47.08 o 5 8 0 845.01 727.36 100.63 o 6 8 0 858.77 805.12 57.07 o 7 8 0 1524.76 1308.85 102.32 o 8 8 0 14.09 3.37 58.74 o 9 8 0 4.18 0.00 64.42 o 10 8 0 22.05 0.00 77.68 o 11 8 0 87.76 34.53 93.26 o 12 8 0 57.20 61.05 97.90 o 1 9 0 10036.55 9327.77 110.83 o 2 9 0 5478.90 6523.52 81.87 o 3 9 0 146.34 69.15 20.70 o 4 9 0 1952.72 1856.25 58.38 o 5 9 0 11297.31 11289.77 219.43 o 6 9 0 2044.11 2067.50 86.55 o 7 9 0 314.89 378.19 92.74 o 8 9 0 7.36 0.00 65.05 o 9 9 0 35.36 86.74 73.26 o 10 9 0 1470.80 1504.01 134.74 o 11 9 0 20.36 0.00 77.68 o 12 9 0 7.21 0.00 87.58 o 0 10 0 13884.11 11104.61 1605.90 o 1 10 0 454.36 321.42 17.46 o 2 10 0 3671.07 3661.79 54.22 o 3 10 0 31.35 99.25 24.06 o 4 10 0 10934.11 10588.16 380.11 o 5 10 0 5864.78 6738.60 210.32 o 6 10 0 7048.66 6632.57 159.31 o 7 10 0 1250.35 1157.89 77.18 o 8 10 0 398.73 281.90 78.53 o 9 10 0 3466.98 3729.08 181.26 o 10 10 0 23.16 18.32 82.11 o 11 10 0 1023.11 1000.85 129.47 o 12 10 0 16.87 0.00 88.63 o 1 11 0 27551.25 26045.35 284.19 o 2 11 0 2019.21 2197.66 57.22 o 3 11 0 34266.18 35874.62 352.55 o 4 11 0 6740.68 7161.71 155.91 o 5 11 0 9084.07 8946.02 188.49 o 6 11 0 10736.37 10362.60 216.52 o 7 11 0 551.18 555.60 63.03 o 8 11 0 8916.56 8724.90 281.90 o 9 11 0 2.90 54.11 76.42 o 10 11 0 2153.71 2240.44 160.63 o 11 11 0 87.04 62.74 89.47 o 0 12 0 2614.30 2497.50 98.84 o 1 12 0 6.42 35.73 16.43 o 2 12 0 22429.05 22843.07 253.70 o 3 12 0 5290.05 5648.88 84.35 o 4 12 0 7390.32 7362.01 161.12 o 5 12 0 1267.53 1312.78 105.90 o 6 12 0 2465.85 2361.89 155.47 o 7 12 0 10237.15 10324.21 228.38 o 8 12 0 948.33 919.03 78.28 o 9 12 0 2100.30 1983.59 146.32 o 10 12 0 2.03 0.00 78.53 o 11 12 0 989.81 953.06 124.00 o 1 13 0 6992.54 6425.95 88.65 o 2 13 0 1068.15 1208.75 34.50 o 3 13 0 10785.00 11017.70 150.21 o 4 13 0 6851.91 6773.88 153.68 o 5 13 0 2480.43 1964.36 83.58 o 6 13 0 2955.84 2972.26 118.74 o 7 13 0 816.89 796.44 68.90 o 8 13 0 3518.63 3605.53 128.17 o 9 13 0 3.41 0.00 72.84 o 10 13 0 477.24 398.53 106.74 o 0 14 0 972.49 858.79 46.45 o 1 14 0 0.12 0.00 16.62 o 2 14 0 38.59 57.30 31.65 o 3 14 0 1677.45 1649.36 49.69 o 4 14 0 289.01 214.25 41.48 o 5 14 0 250.35 137.26 53.68 o 6 14 0 16.00 15.79 47.63 o 7 14 0 262.73 276.36 63.11 o 8 14 0 43.66 125.50 57.89 o 9 14 0 131.13 52.00 83.37 o 10 14 0 22.63 0.00 85.47 o 1 15 0 3027.13 3034.55 58.44 o 2 15 0 734.87 757.70 37.39 o 3 15 0 1444.29 1557.84 42.35 o 4 15 0 92.63 13.66 36.93 o 5 15 0 1359.31 1326.81 79.04 o 6 15 0 2887.65 2912.90 114.45 o 7 15 0 160.71 149.80 57.13 o 8 15 0 326.63 325.54 65.28 o 9 15 0 10.40 0.00 58.69 o 10 15 0 216.37 260.42 100.21 o 0 16 0 11937.19 12282.90 218.68 o 1 16 0 1797.28 1724.24 53.00 o 2 16 0 11351.59 12033.73 146.94 o 3 16 0 5452.78 5448.74 89.77 o 4 16 0 2879.02 3046.67 105.07 o 5 16 0 3799.80 3795.15 124.42 o 6 16 0 3787.69 3784.27 129.92 o 7 16 0 3352.68 3417.92 128.62 o 8 16 0 2.05 0.00 52.55 o 9 16 0 2308.32 2469.84 126.66 o 1 17 0 10457.54 11020.37 164.49 o 2 17 0 228.94 256.62 27.20 o 3 17 0 4711.82 4765.99 84.33 o 4 17 0 5129.01 5284.22 182.00 o 5 17 0 3261.50 3676.49 185.79 o 6 17 0 3091.93 3174.46 118.49 o 7 17 0 295.12 346.37 81.47 o 8 17 0 2469.52 2326.54 119.07 o 9 17 0 49.68 36.99 65.65 o 0 18 0 4861.59 4356.66 156.21 o 1 18 0 1050.92 911.90 67.51 o 2 18 0 5789.02 5747.32 87.12 o 3 18 0 1311.49 1370.13 47.33 o 4 18 0 3745.01 4047.15 283.16 o 5 18 0 1506.11 1693.51 92.89 o 6 18 0 530.85 457.37 64.43 o 7 18 0 1479.71 1461.15 186.00 o 8 18 0 190.96 128.97 82.84 o 9 18 0 1040.38 1130.11 142.11 o 1 19 0 329.99 282.18 49.85 o 2 19 0 1346.99 1403.75 52.63 o 3 19 0 827.03 935.89 55.91 o 4 19 0 29.13 9.64 46.54 o 5 19 0 137.59 10.55 76.53 o 6 19 0 105.37 117.33 52.82 o 7 19 0 2.44 0.00 54.04 o 8 19 0 121.16 127.47 67.14 o 9 19 0 0.34 0.00 97.26 o 0 20 0 3.77 26.74 54.32 o 1 20 0 9.09 14.00 35.73 o 2 20 0 1440.75 1536.76 75.01 o 3 20 0 176.15 169.89 39.62 o 4 20 0 14.63 0.00 57.47 o 5 20 0 147.56 81.25 61.37 o 6 20 0 74.69 79.97 58.21 o 7 20 0 453.59 457.20 74.94 o 8 20 0 2.09 0.00 87.79 o 2 21 0 975.89 1122.99 78.63 o 3 21 0 3287.05 3450.97 175.37 o 4 21 0 438.25 294.29 64.95 o 5 21 0 130.14 198.80 60.16 o 6 21 0 1458.31 1585.32 105.25 o 7 21 0 315.32 353.21 73.53 o 8 21 0 626.69 749.69 124.42 o 0 22 0 3615.52 3910.34 168.00 o 1 22 0 343.50 371.37 68.84 o 2 22 0 4486.06 4870.89 163.90 o 3 22 0 699.27 738.11 97.68 o 4 22 0 1354.58 1443.68 95.20 o 5 22 0 1533.87 1694.36 105.39 o 6 22 0 195.07 292.28 67.66 o 7 22 0 1164.13 1101.06 135.58 o 1 23 0 2617.56 2386.54 126.53 o 2 23 0 139.78 171.16 73.90 o 3 23 0 2016.54 2233.07 150.53 o 4 23 0 605.54 472.87 70.01 o 5 23 0 844.45 1022.80 161.58 o 6 23 0 789.80 752.95 120.74 o 7 23 0 188.62 188.42 106.53 o 0 24 0 1217.76 1107.38 100.00 o 1 24 0 115.52 128.05 41.90 o 2 24 0 968.43 1141.27 114.74 o 3 24 0 95.87 102.53 87.16 o 4 24 0 938.94 1142.80 103.79 o 5 24 0 513.42 493.00 76.47 o 6 24 0 66.06 85.68 91.79 o 1 25 0 79.74 97.90 77.68 o 2 25 0 0.80 0.00 71.58 o 3 25 0 388.59 426.74 105.26 o 4 25 0 62.29 185.56 68.52 o 5 25 0 4.65 0.00 63.09 o 6 25 0 78.50 60.84 94.74 o 1 26 0 1.48 0.00 73.26 o 2 26 0 7.16 0.00 82.32 o 3 26 0 162.18 55.37 82.95 o 4 26 0 63.20 66.73 64.74 o 5 26 0 168.99 196.00 99.79 o 1 27 0 1032.17 1017.27 113.26 o 2 27 0 22.72 0.00 80.63 o 3 27 0 199.07 107.37 94.32 o 4 27 0 262.58 318.25 75.77 o 2 28 0 506.14 418.74 102.53 o -11 1 1 26.95 0.00 44.12 o -10 1 1 1745.17 1589.00 109.05 o -9 1 1 330.79 392.00 37.53 o -8 1 1 1428.42 1274.42 43.57 o -7 1 1 233.76 207.46 21.78 o -6 1 1 4166.25 4349.44 57.71 o -5 1 1 3414.74 3876.82 54.14 o -4 1 1 4476.09 3709.81 48.16 o -3 1 1 25373.73 24470.80 236.49 o -2 1 1 3416.30 3808.53 39.40 o -1 1 1 58897.59 63216.63 1961.17 o 1 1 1 4808.40 6186.81 64.84 o 2 1 1 10126.86 10194.42 103.48 o 3 1 1 4822.00 4525.00 54.08 o 4 1 1 1149.04 1370.87 28.65 o 5 1 1 13292.73 11894.14 129.45 o 6 1 1 2714.30 2799.50 55.97 o 7 1 1 28.73 0.00 19.55 o 8 1 1 4097.19 3853.45 95.19 o 9 1 1 572.87 524.06 51.31 o 10 1 1 2130.59 2113.35 90.42 o 11 1 1 16.57 0.00 66.32 o -12 2 1 395.94 503.79 90.95 o -11 2 1 2819.93 2854.33 152.42 o -10 2 1 56.45 122.45 43.70 o -9 2 1 7902.34 7978.48 133.04 o -8 2 1 585.70 419.37 32.53 o -7 2 1 6538.14 6955.67 96.87 o -6 2 1 13811.47 14277.37 153.02 o -5 2 1 10933.54 11390.58 122.65 o -4 2 1 29372.05 32035.06 308.69 o -3 2 1 18518.43 21192.87 190.69 o -2 2 1 17412.15 17826.22 163.32 o -1 2 1 15764.32 18912.42 222.73 o 0 2 1 89054.53 98246.13 2130.57 o 1 2 1 21320.01 22242.02 203.77 o 2 2 1 2625.31 2042.43 28.11 o 3 2 1 840.93 670.62 28.64 o 4 2 1 10498.88 10630.59 113.91 o 5 2 1 6408.31 6792.08 82.25 o 6 2 1 612.15 764.00 32.61 o 7 2 1 5832.30 5595.79 86.19 o 8 2 1 3170.67 3161.48 74.69 o 9 2 1 5284.00 5173.63 170.74 o 10 2 1 95.49 181.83 46.33 o 11 2 1 1520.54 1573.69 128.21 o -12 3 1 1628.95 1666.33 141.26 o -11 3 1 932.31 994.11 97.90 o -10 3 1 5139.40 5259.46 130.54 o -9 3 1 3.20 48.36 29.04 o -8 3 1 9851.53 9981.27 150.13 o -7 3 1 425.63 363.13 23.89 o -6 3 1 22994.18 23029.14 232.88 o -5 3 1 21467.74 23675.76 235.38 o -4 3 1 26086.32 23537.96 213.30 o -3 3 1 59423.67 57015.80 507.70 o -2 3 1 14055.36 14110.88 183.71 o -1 3 1 43738.05 46124.70 519.68 o 0 3 1 2392.81 1775.37 45.98 o 1 3 1 29220.71 31724.29 314.61 o 2 3 1 32892.51 35636.40 939.69 o 3 3 1 63629.06 65185.96 617.32 o 4 3 1 6313.53 5953.55 70.59 o 5 3 1 3486.62 2705.46 43.93 o 6 3 1 27942.35 27949.38 308.30 o 7 3 1 2640.24 2527.97 62.36 o 8 3 1 4329.58 4649.83 91.32 o 9 3 1 310.29 288.96 45.55 o 10 3 1 3847.09 3728.37 109.62 o 11 3 1 688.59 787.16 100.42 o -12 4 1 294.94 242.95 86.11 o -11 4 1 2004.01 2301.28 148.63 o -10 4 1 64.35 0.00 39.71 o -9 4 1 2971.19 3168.01 114.33 o -8 4 1 1417.81 1148.96 47.45 o -7 4 1 13941.66 13254.57 182.45 o -6 4 1 6451.70 6213.07 84.66 o -5 4 1 9669.70 10163.28 103.45 o -4 4 1 12157.05 13158.58 126.00 o -3 4 1 30980.25 31418.39 345.94 o -2 4 1 156392.81 168487.02 2510.07 o -1 4 1 6023.72 6181.39 94.11 o 0 4 1 2005.79 1582.12 37.76 o 1 4 1 37135.78 39504.86 386.74 o 2 4 1 44831.16 45634.26 409.58 o 3 4 1 245.38 249.44 14.60 o 4 4 1 6784.45 7621.50 86.23 o 5 4 1 2314.38 2349.45 40.72 o 6 4 1 409.44 399.86 22.90 o 7 4 1 17129.14 16774.01 227.14 o 8 4 1 2078.23 1897.36 57.73 o 9 4 1 2010.85 1822.21 247.37 o 10 4 1 164.43 280.21 79.37 o 11 4 1 1388.09 1428.01 132.42 o 12 4 1 149.36 48.42 88.84 o -12 5 1 205.47 154.11 91.79 o -11 5 1 13.59 41.26 71.16 o -10 5 1 249.78 253.26 79.58 o -9 5 1 1010.91 906.96 56.12 o -8 5 1 2717.36 2713.24 52.71 o -7 5 1 10.32 0.00 19.24 o -6 5 1 7928.61 8947.58 112.44 o -5 5 1 392.74 446.65 17.15 o -4 5 1 15455.71 14172.68 144.79 o -3 5 1 4336.36 5148.77 84.58 o -2 5 1 455.29 407.87 25.37 o -1 5 1 16457.97 16929.44 184.31 o 0 5 1 21554.46 18805.47 1434.05 o 1 5 1 7871.83 8939.95 102.32 o 2 5 1 1817.01 1630.58 38.71 o 3 5 1 27725.96 29919.88 271.30 o 4 5 1 15.40 28.18 12.08 o 5 5 1 12905.00 13401.30 143.07 o 6 5 1 4377.51 4146.49 72.81 o 7 5 1 2798.46 2372.65 75.62 o 8 5 1 4620.74 4271.11 84.22 o 9 5 1 0.14 0.00 40.53 o 10 5 1 569.31 524.85 87.37 o 11 5 1 8.31 0.00 79.79 o 12 5 1 325.05 286.32 102.53 o -12 6 1 127.17 53.05 84.21 o -11 6 1 60.53 148.00 86.95 o -10 6 1 0.10 0.00 70.32 o -9 6 1 648.25 729.08 76.95 o -8 6 1 591.77 570.35 34.02 o -7 6 1 486.98 580.84 30.37 o -6 6 1 1592.97 1315.14 31.51 o -5 6 1 134.40 258.63 17.61 o -4 6 1 11713.39 11094.74 162.41 o -3 6 1 1833.63 1745.30 44.01 o -2 6 1 15.67 2.45 6.47 o -1 6 1 23697.89 24783.43 265.47 o 0 6 1 13798.61 14155.37 638.70 o 1 6 1 2793.92 2971.85 46.10 o 2 6 1 3152.70 3324.98 42.43 o 3 6 1 6114.81 6508.33 91.03 o 4 6 1 2098.16 1850.67 43.40 o 5 6 1 232.93 207.77 13.85 o 6 6 1 71.65 3.18 21.44 o 7 6 1 386.93 414.78 29.88 o 8 6 1 692.91 704.31 38.49 o 9 6 1 973.04 994.41 61.96 o 10 6 1 10.71 0.00 74.74 o 11 6 1 241.89 298.53 90.74 o 12 6 1 54.38 0.00 82.74 o 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