#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/89/2018940.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_2018940_Fobs loop_ _publ_author_name 'Gubina, Kateryna' 'Ovchynnikov, Vladimir' 'Amirkhanov, Vladymir' 'Shishkina, Svetlana' _publ_section_title ; Chlorido[N,N'-dibenzyl-N''-(trichloroacetyl)phosphoramidato-\k^2^O,O'](1,10-phenanthroline-\k^2^N,N')copper(II) ; _journal_coeditor_code BG3157 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 606 _journal_page_last 609 _journal_volume 69 _journal_year 2013 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 117.814 _cell_angle_gamma 90.000 _cell_length_a 16.4404 _cell_length_b 21.0317 _cell_length_c 9.8219 _exptl_crystal_F_000 1420.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file bg3157Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k63 in Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 551.55 _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' 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 0 8 -11 206.60 142.40 91.77 o -1 9 -11 26.42 0.00 15.82 o 1 9 -11 46.34 22.15 85.44 o 0 10 -11 241.26 196.20 91.77 o 2 10 -11 251.68 287.97 79.11 o -1 11 -11 67.65 22.15 104.43 o 1 11 -11 89.30 186.71 91.77 o 3 11 -11 34.26 79.11 79.11 o 0 12 -11 33.21 72.78 94.94 o 2 12 -11 252.64 310.13 88.61 o 1 13 -11 185.32 208.86 98.10 o 3 13 -11 87.56 174.05 88.61 o 5 13 -11 143.03 120.25 75.95 o 2 14 -11 32.66 75.95 98.10 o 4 14 -11 131.82 53.80 85.44 o 6 14 -11 145.00 53.80 82.28 o 3 15 -11 90.45 72.78 98.10 o 5 15 -11 24.58 0.00 94.94 o 7 15 -11 68.69 88.61 82.28 o 4 16 -11 130.20 164.56 94.94 o 6 16 -11 172.29 170.89 88.61 o 8 16 -11 89.40 6.33 82.28 o 5 17 -11 3.72 47.47 94.94 o 7 17 -11 4.28 63.29 94.94 o 1 5 -10 44.32 28.48 60.13 o 3 5 -10 426.25 370.25 60.13 o 0 6 -10 113.66 88.61 69.62 o 2 6 -10 127.00 82.28 60.13 o 4 6 -10 615.32 560.12 60.13 o -1 7 -10 297.74 240.51 82.28 o 1 7 -10 139.77 142.40 72.78 o 3 7 -10 248.30 174.05 63.29 o 5 7 -10 13.24 82.28 53.80 o -2 8 -10 277.80 155.06 88.61 o 0 8 -10 34.99 0.00 47.47 o 2 8 -10 162.86 88.61 66.46 o 4 8 -10 492.42 512.66 66.46 o 6 8 -10 607.24 560.13 63.29 o -3 9 -10 22.45 0.00 56.96 o -1 9 -10 448.41 490.50 88.61 o 1 9 -10 85.28 94.94 69.62 o 3 9 -10 72.87 88.61 63.29 o 5 9 -10 88.86 47.47 60.13 o 7 9 -10 797.34 715.19 66.46 o -2 10 -10 73.44 6.33 88.61 o 0 10 -10 65.03 0.00 41.14 o 2 10 -10 12.64 18.99 69.62 o 4 10 -10 140.70 161.39 66.46 o 8 10 -10 24.34 0.00 34.81 o -1 11 -10 164.07 136.08 88.61 o 1 11 -10 206.25 237.34 79.11 o 3 11 -10 239.19 240.51 69.62 o 5 11 -10 204.06 183.54 69.62 o 7 11 -10 169.22 224.68 60.13 o 9 11 -10 691.81 651.90 66.46 o -2 12 -10 47.36 79.11 91.77 o 0 12 -10 49.73 53.80 82.28 o 2 12 -10 39.06 0.00 15.82 o 4 12 -10 147.86 148.73 69.62 o 6 12 -10 227.51 287.97 69.62 o 8 12 -10 259.66 360.76 66.46 o -3 13 -10 17.49 0.00 104.43 o -1 13 -10 30.21 94.94 88.61 o 1 13 -10 28.18 6.33 79.11 o 3 13 -10 274.13 268.99 75.95 o 5 13 -10 2.08 15.82 72.78 o 7 13 -10 136.26 104.43 69.62 o 9 13 -10 514.73 477.85 69.62 o -2 14 -10 38.28 56.96 101.27 o 0 14 -10 8.92 60.13 91.77 o 2 14 -10 152.93 132.91 85.44 o 4 14 -10 261.26 132.91 82.28 o 6 14 -10 220.76 129.75 72.78 o 8 14 -10 417.01 420.88 72.78 o -1 15 -10 1.38 28.48 98.10 o 1 15 -10 5.14 3.16 88.61 o 5 15 -10 671.90 696.20 85.44 o 7 15 -10 327.51 335.44 75.95 o 9 15 -10 72.44 47.47 69.62 o 0 16 -10 12.29 15.82 94.94 o 2 16 -10 53.72 50.63 88.61 o 4 16 -10 19.29 0.00 60.13 o 6 16 -10 99.16 129.75 79.11 o 8 16 -10 32.48 6.33 75.95 o 1 17 -10 9.14 22.15 98.10 o 3 17 -10 96.16 18.99 142.40 o 5 17 -10 169.94 177.21 82.28 o 7 17 -10 502.54 563.29 88.61 o 9 17 -10 42.30 0.00 22.15 o 2 18 -10 45.58 79.11 94.94 o 4 18 -10 42.27 53.80 88.61 o 6 18 -10 9.88 31.65 85.44 o 8 18 -10 84.56 44.30 79.11 o 5 19 -10 90.57 123.42 91.77 o 7 19 -10 31.66 18.99 88.61 o 6 20 -10 64.09 82.28 98.10 o 8 20 -10 212.63 215.19 88.61 o 3 3 -9 326.34 155.06 50.63 o 21 3 -9 191.27 205.70 82.28 o 4 4 -9 946.96 911.39 56.96 o 20 4 -9 132.20 72.78 79.11 o 22 4 -9 216.56 253.16 94.94 o 3 5 -9 344.82 281.64 50.63 o 5 5 -9 2501.50 2458.85 69.62 o 7 5 -9 622.76 563.29 47.47 o 21 5 -9 24.24 56.96 88.61 o 0 6 -9 128.63 25.32 63.29 o 2 6 -9 67.11 0.00 22.15 o 4 6 -9 307.48 215.19 53.80 o 6 6 -9 143.80 142.40 47.47 o 8 6 -9 193.64 164.56 44.30 o -1 7 -9 82.71 0.00 22.15 o 1 7 -9 10.22 0.00 41.14 o 3 7 -9 894.53 772.15 63.29 o 5 7 -9 1557.16 1661.39 66.46 o 7 7 -9 789.35 664.55 53.80 o -2 8 -9 277.80 139.24 75.95 o 0 8 -9 88.21 22.15 66.46 o 2 8 -9 175.60 110.76 56.96 o 4 8 -9 234.08 158.23 53.80 o 6 8 -9 200.02 256.33 53.80 o 8 8 -9 278.60 291.14 50.63 o -3 9 -9 104.93 50.63 79.11 o -1 9 -9 88.29 60.13 72.78 o 3 9 -9 349.21 316.45 63.29 o 5 9 -9 274.05 227.85 56.96 o 7 9 -9 1208.85 1398.73 66.46 o 9 9 -9 227.42 240.51 53.80 o -4 10 -9 212.36 123.42 91.77 o -2 10 -9 107.69 53.80 79.11 o 0 10 -9 290.09 158.23 75.95 o 2 10 -9 515.96 477.85 69.62 o 4 10 -9 1136.53 1212.02 69.62 o 6 10 -9 495.54 462.02 56.96 o 8 10 -9 128.11 145.57 53.80 o -5 11 -9 73.91 44.30 94.94 o -3 11 -9 117.05 60.13 85.44 o -1 11 -9 342.67 316.45 82.28 o 1 11 -9 144.47 113.92 69.62 o 3 11 -9 384.93 452.53 69.62 o 5 11 -9 55.52 75.95 60.13 o 7 11 -9 164.60 94.94 56.96 o 9 11 -9 208.03 196.20 56.96 o -6 12 -9 71.50 50.63 101.27 o 0 12 -9 425.41 401.90 79.11 o 2 12 -9 167.73 180.38 66.46 o 4 12 -9 249.60 234.18 66.46 o 6 12 -9 76.53 91.77 56.96 o 8 12 -9 487.29 452.53 60.13 o -3 13 -9 260.35 297.47 94.94 o 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664.55 82.28 o -1 19 -9 49.55 107.59 98.10 o 1 19 -9 22.20 56.96 91.77 o 3 19 -9 244.39 224.68 88.61 o 5 19 -9 29.27 50.63 79.11 o 7 19 -9 192.46 272.15 82.28 o 4 20 -9 54.14 98.10 88.61 o 6 20 -9 53.04 41.14 85.44 o 8 20 -9 35.37 0.00 6.33 o 3 21 -9 61.98 56.96 91.77 o 5 21 -9 62.25 15.82 88.61 o 7 21 -9 81.61 50.63 85.44 o 4 22 -9 101.95 145.57 98.10 o 6 22 -9 39.32 101.27 88.61 o 4 0 -8 4189.00 4265.81 66.46 o 5 1 -8 188.98 180.38 34.81 o 4 2 -8 1099.82 1148.73 47.47 o 6 2 -8 412.37 322.78 37.97 o 3 3 -8 939.33 968.35 53.80 o 7 3 -8 4233.94 3889.23 63.29 o 2 4 -8 220.18 123.42 50.63 o 4 4 -8 1179.69 1237.34 53.80 o 6 4 -8 714.73 566.45 44.30 o 8 4 -8 3837.76 4148.72 66.46 o 14 4 -8 391.93 240.51 47.47 o 20 4 -8 0.96 12.66 75.95 o 22 4 -8 96.90 53.80 85.44 o 1 5 -8 235.97 161.39 53.80 o 3 5 -8 1827.71 1832.27 66.46 o 5 5 -8 3067.85 3132.90 69.62 o 7 5 -8 2602.54 2598.09 63.29 o 13 5 -8 429.11 427.21 47.47 o 15 5 -8 786.57 702.53 56.96 o 17 5 -8 322.05 344.94 60.13 o 19 5 -8 461.35 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262.66 82.28 o -2 10 -8 218.48 148.73 72.78 o 0 10 -8 152.48 50.63 69.62 o 2 10 -8 168.32 158.23 60.13 o 4 10 -8 14.69 56.96 53.80 o 6 10 -8 321.88 287.97 53.80 o 8 10 -8 342.50 458.86 53.80 o 16 10 -8 65.65 28.48 60.13 o 18 10 -8 12.61 25.32 69.62 o 20 10 -8 36.27 34.81 85.44 o -3 11 -8 160.14 101.27 75.95 o -1 11 -8 103.86 44.30 69.62 o 1 11 -8 1058.63 1015.82 75.95 o 3 11 -8 1065.33 1098.10 69.62 o 7 11 -8 891.74 968.35 63.29 o 15 11 -8 436.88 363.92 56.96 o 17 11 -8 346.69 401.90 66.46 o 19 11 -8 487.97 408.23 75.95 o 21 11 -8 274.29 145.57 88.61 o -6 12 -8 253.31 126.58 91.77 o 0 12 -8 107.18 155.06 69.62 o 2 12 -8 672.14 737.34 72.78 o 4 12 -8 1293.89 1341.77 75.95 o 6 12 -8 610.36 550.63 60.13 o 8 12 -8 157.55 120.25 53.80 o 16 12 -8 382.59 398.73 66.46 o 18 12 -8 146.64 75.95 75.95 o 20 12 -8 110.80 56.96 85.44 o -5 13 -8 44.60 63.29 91.77 o -3 13 -8 89.56 37.97 79.11 o 1 13 -8 338.40 411.39 72.78 o 3 13 -8 68.36 82.28 63.29 o 7 13 -8 115.99 60.13 60.13 o 17 13 -8 42.33 85.44 72.78 o 19 13 -8 47.70 12.66 85.44 o -6 14 -8 54.66 0.00 91.77 o -4 14 -8 110.34 88.61 88.61 o -2 14 -8 127.80 145.57 79.11 o 0 14 -8 262.99 265.82 75.95 o 2 14 -8 241.59 208.86 66.46 o 4 14 -8 310.08 348.10 69.62 o 6 14 -8 1221.97 1259.49 75.95 o 8 14 -8 259.77 237.34 60.13 o 18 14 -8 224.67 205.70 75.95 o -5 15 -8 67.42 44.30 94.94 o -3 15 -8 21.74 0.00 41.14 o -1 15 -8 0.27 0.00 91.77 o 1 15 -8 158.55 227.85 72.78 o 3 15 -8 108.33 75.95 66.46 o 5 15 -8 515.82 550.63 69.62 o 7 15 -8 703.97 797.47 72.78 o 19 15 -8 64.89 28.48 91.77 o -6 16 -8 28.74 3.16 104.43 o -4 16 -8 77.56 123.42 91.77 o -2 16 -8 102.07 69.62 85.44 o 0 16 -8 148.08 104.43 75.95 o 2 16 -8 105.10 151.90 72.78 o 4 16 -8 94.23 145.57 69.62 o 6 16 -8 170.95 94.94 66.46 o 8 16 -8 417.86 373.42 66.46 o -5 17 -8 105.50 129.75 101.27 o -3 17 -8 246.47 215.19 91.77 o -1 17 -8 160.24 132.91 82.28 o 1 17 -8 194.84 272.15 79.11 o 5 17 -8 856.45 857.59 82.28 o 7 17 -8 589.26 721.52 75.95 o -4 18 -8 11.77 44.30 98.10 o -2 18 -8 19.19 3.16 88.61 o 0 18 -8 3.65 34.81 82.28 o 2 18 -8 210.22 148.73 82.28 o 4 18 -8 272.34 227.85 75.95 o 6 18 -8 47.45 60.13 72.78 o 8 18 -8 100.30 94.94 69.62 o -3 19 -8 53.29 50.63 94.94 o -1 19 -8 157.67 227.85 88.61 o 1 19 -8 3.66 3.16 9.49 o 3 19 -8 11.33 0.00 79.11 o 5 19 -8 32.85 0.00 75.95 o 7 19 -8 826.07 1031.64 88.61 o -2 20 -8 39.05 75.95 94.94 o 0 20 -8 144.62 37.97 91.77 o 2 20 -8 240.12 237.34 88.61 o 4 20 -8 197.52 202.53 82.28 o 6 20 -8 133.42 139.24 79.11 o 1 21 -8 46.39 28.48 91.77 o 3 21 -8 224.34 139.24 85.44 o 7 21 -8 3.40 6.33 79.11 o 2 22 -8 41.20 47.47 91.77 o 4 22 -8 63.28 75.95 88.61 o 6 22 -8 124.50 129.75 85.44 o 3 23 -8 140.03 243.67 94.94 o 5 23 -8 80.67 28.48 88.61 o 6 24 -8 42.00 0.00 60.13 o 5 1 -7 7277.38 7357.23 98.10 o 6 2 -7 1007.57 882.91 37.97 o 3 3 -7 3314.39 3623.41 69.62 o 5 3 -7 60.68 85.44 34.81 o 7 3 -7 685.32 620.25 34.81 o 9 3 -7 1527.01 1417.72 44.30 o 2 4 -7 3736.84 3806.95 75.95 o 4 4 -7 354.92 411.39 41.14 o 6 4 -7 1827.54 1712.02 50.63 o 8 4 -7 6727.49 6813.27 63.29 o 10 4 -7 9532.62 10212.00 98.10 o 22 4 -7 123.89 113.92 82.28 o 3 5 -7 259.59 284.81 44.30 o 7 5 -7 2819.51 2863.92 60.13 o 9 5 -7 4162.63 4151.89 60.13 o 11 5 -7 3857.28 3832.27 72.78 o 13 5 -7 200.22 117.09 44.30 o 15 5 -7 305.43 212.02 50.63 o 17 5 -7 1142.85 1148.73 72.78 o 19 5 -7 233.28 268.99 69.62 o 21 5 -7 46.86 110.76 82.28 o 2 6 -7 269.17 186.71 50.63 o 4 6 -7 288.20 227.85 41.14 o 6 6 -7 82.86 107.59 37.97 o 8 6 -7 2260.96 2125.83 185.13 o 10 6 -7 61.96 15.82 34.81 o 12 6 -7 75.29 82.28 41.14 o 14 6 -7 19.27 31.65 47.47 o 16 6 -7 504.16 360.76 60.13 o 18 6 -7 43.78 0.00 25.32 o 20 6 -7 70.63 142.40 75.95 o 22 6 -7 20.12 0.00 94.94 o 1 7 -7 963.33 841.77 60.13 o 3 7 -7 321.39 193.04 47.47 o 5 7 -7 834.44 930.38 50.63 o 7 7 -7 3000.77 3145.56 69.62 o 9 7 -7 5140.41 4905.05 66.46 o 11 7 -7 867.04 1022.15 47.47 o 13 7 -7 132.31 28.48 41.14 o 15 7 -7 1167.10 1053.79 66.46 o 17 7 -7 1616.71 1680.37 79.11 o 19 7 -7 438.66 360.76 72.78 o 21 7 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