#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/73/2227344.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227344_Fobs loop_ _publ_author_name 'Krawczyk, Krzysztof K.' 'Wojtasiewicz, Krystyna' 'Maurin, Jan K.' 'Gronowska, Ewa' 'Czarnocki, Zbigniew' _publ_section_title ; Tetramethyl 1,1,2-triphenyl-2H-1\l^5^-phosphole-2,3,4,5-tetracarboxylate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2791 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 73.935 _cell_angle_beta 72.536 _cell_angle_gamma 69.238 _cell_length_a 10.4450 _cell_length_b 10.8969 _cell_length_c 13.7783 _exptl_crystal_F_000 572.00 _reflns_d_resolution_high 0.8160 _[local]_cod_data_source_file cv2752Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZC118 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 141.48 _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 0 512.59 466.36 2.03 o 2 0 0 258.27 241.64 1.96 o 3 0 0 4068.86 3902.87 38.15 o 4 0 0 99.89 98.20 1.98 o 5 0 0 2.15 7.74 0.86 o 6 0 0 48.43 53.12 2.00 o 7 0 0 233.77 207.90 10.68 o 8 0 0 227.27 193.80 9.91 o 9 0 0 163.10 165.87 5.31 o 10 0 0 32.19 28.19 1.05 o 11 0 0 16.48 15.50 1.26 o -11 1 0 11.69 10.97 1.76 o -10 1 0 219.06 212.23 2.22 o -9 1 0 27.57 27.13 1.05 o -8 1 0 80.75 84.82 2.41 o -7 1 0 12.65 8.33 1.15 o -6 1 0 11.34 13.90 1.01 o -5 1 0 31.85 25.58 1.13 o -4 1 0 1472.27 1781.12 5.11 o -3 1 0 126.17 160.27 1.36 o -2 1 0 11302.12 10950.00 152.53 o -1 1 0 413.76 419.92 1.58 o 0 1 0 1868.85 2106.96 35.96 o 1 1 0 4870.60 4897.53 27.97 o 2 1 0 3402.20 3441.51 31.16 o 3 1 0 1.10 3.16 0.45 o 4 1 0 4119.70 4253.21 12.48 o 5 1 0 222.78 275.74 3.79 o 6 1 0 140.69 150.56 2.37 o 7 1 0 785.21 751.01 27.15 o 8 1 0 43.98 45.05 1.22 o 9 1 0 14.21 14.05 1.04 o 10 1 0 1.16 0.83 0.88 o 11 1 0 54.80 51.54 1.45 o -10 2 0 65.23 65.80 1.27 o -9 2 0 22.89 22.90 1.06 o -8 2 0 100.50 86.12 1.88 o -7 2 0 186.84 181.17 2.27 o -6 2 0 61.10 56.14 1.09 o -5 2 0 446.81 492.88 6.32 o -4 2 0 633.41 661.81 6.07 o -3 2 0 590.32 783.63 16.36 o -2 2 0 562.30 688.42 9.66 o -1 2 0 2126.37 2070.12 6.95 o 0 2 0 0.47 2.84 0.57 o 1 2 0 616.02 615.61 11.59 o 2 2 0 18677.84 17332.11 76.26 o 3 2 0 69.94 107.27 2.04 o 4 2 0 621.94 743.17 52.29 o 5 2 0 2574.97 2751.50 11.92 o 6 2 0 152.52 147.46 2.21 o 7 2 0 66.98 75.49 1.49 o 8 2 0 1.52 2.43 0.86 o 9 2 0 128.81 136.13 2.05 o 10 2 0 2.45 3.00 0.93 o 11 2 0 0.21 0.17 0.86 o 12 2 0 26.81 27.82 2.20 o -10 3 0 21.09 19.03 8.37 o -9 3 0 3.81 2.31 1.12 o -8 3 0 379.86 355.86 3.77 o -7 3 0 79.71 70.86 1.58 o -6 3 0 63.58 60.45 3.02 o -5 3 0 271.73 271.88 3.07 o -4 3 0 237.73 246.34 11.35 o -3 3 0 72.77 55.39 2.29 o -2 3 0 80.96 117.80 3.55 o -1 3 0 348.20 400.13 5.39 o 0 3 0 2.33 6.22 0.97 o 1 3 0 101.34 100.23 1.46 o 2 3 0 2082.28 2089.92 7.24 o 3 3 0 9406.07 9290.22 70.45 o 4 3 0 125.48 174.33 7.57 o 5 3 0 827.92 996.65 87.97 o 6 3 0 1.13 -0.17 1.14 o 7 3 0 228.33 223.06 2.01 o 8 3 0 17.35 16.40 0.88 o 9 3 0 75.52 66.35 1.25 o 10 3 0 48.80 53.49 1.12 o 11 3 0 7.18 7.97 0.94 o 12 3 0 11.54 14.74 1.99 o -9 4 0 1.75 2.52 1.19 o -8 4 0 83.70 73.39 1.79 o -7 4 0 872.92 841.22 26.39 o -6 4 0 18.50 17.30 1.16 o -5 4 0 27.00 22.26 1.37 o -4 4 0 47.74 55.31 1.96 o -3 4 0 389.97 418.82 21.37 o -2 4 0 728.19 735.34 18.56 o -1 4 0 11.98 14.23 0.91 o 0 4 0 613.25 554.73 7.23 o 1 4 0 710.27 706.40 47.24 o 2 4 0 521.40 498.69 49.51 o 3 4 0 6114.39 6598.18 63.05 o 4 4 0 4.82 7.86 0.95 o 5 4 0 102.93 109.65 11.57 o 6 4 0 19.57 13.18 1.78 o 7 4 0 8.01 7.56 0.88 o 8 4 0 132.54 126.93 2.10 o 9 4 0 267.67 267.22 6.10 o 10 4 0 175.02 181.93 2.97 o 11 4 0 109.54 112.11 2.00 o 12 4 0 1.40 0.60 1.91 o -9 5 0 155.91 175.92 2.78 o -8 5 0 133.62 140.13 4.05 o -7 5 0 86.42 73.91 9.11 o -6 5 0 35.99 37.83 2.43 o -5 5 0 4.66 3.43 1.47 o -4 5 0 16.17 20.37 1.38 o -3 5 0 746.78 783.26 6.82 o -2 5 0 737.31 744.51 15.71 o -1 5 0 1020.68 989.14 5.59 o 0 5 0 235.60 224.20 11.39 o 1 5 0 0.29 0.76 0.95 o 2 5 0 712.34 812.22 5.19 o 3 5 0 38.16 63.35 3.14 o 4 5 0 307.13 283.04 5.94 o 5 5 0 43.75 67.81 1.57 o 6 5 0 41.66 31.81 1.15 o 7 5 0 254.70 276.72 3.15 o 8 5 0 195.47 189.93 5.97 o 9 5 0 2.19 3.64 0.98 o 10 5 0 0.47 0.92 0.95 o 11 5 0 11.00 9.16 1.03 o 12 5 0 28.15 30.43 1.68 o -8 6 0 6.48 6.89 1.78 o -7 6 0 28.19 32.08 1.99 o -6 6 0 0.63 1.20 1.57 o -5 6 0 310.09 323.31 11.44 o -4 6 0 54.38 54.28 1.64 o -3 6 0 292.44 283.52 3.17 o -2 6 0 1629.60 1667.92 7.60 o -1 6 0 353.89 390.24 14.25 o 0 6 0 226.39 220.56 2.53 o 1 6 0 86.34 74.90 1.87 o 2 6 0 130.65 142.83 4.77 o 3 6 0 4.54 1.95 0.93 o 4 6 0 67.56 59.06 1.71 o 5 6 0 34.02 35.72 1.44 o 6 6 0 866.24 860.49 4.99 o 7 6 0 84.79 78.68 1.41 o 8 6 0 206.79 209.15 2.11 o 9 6 0 87.80 87.22 1.51 o 10 6 0 62.39 60.41 1.21 o 11 6 0 6.05 6.18 1.03 o 12 6 0 1.22 3.60 1.73 o -7 7 0 1.80 2.57 1.82 o -6 7 0 52.36 50.51 1.55 o -5 7 0 117.57 117.65 4.44 o -4 7 0 87.63 82.46 1.81 o -3 7 0 91.83 94.18 2.10 o -2 7 0 0.13 0.21 1.26 o -1 7 0 16.83 13.00 0.92 o 0 7 0 78.25 70.58 1.03 o 1 7 0 136.60 135.96 1.22 o 2 7 0 1.87 5.07 0.94 o 3 7 0 272.69 248.61 5.05 o 4 7 0 662.63 667.86 11.12 o 5 7 0 156.30 159.96 3.31 o 6 7 0 247.86 273.07 2.44 o 7 7 0 81.33 83.96 1.78 o 8 7 0 2.25 1.16 1.11 o 9 7 0 1.43 2.43 1.12 o 10 7 0 17.04 15.60 1.07 o 11 7 0 43.55 43.98 1.08 o -6 8 0 95.47 113.03 1.73 o -4 8 0 263.41 280.96 11.44 o -3 8 0 1.24 0.25 1.50 o -2 8 0 208.45 195.47 4.99 o -1 8 0 13.06 10.20 1.01 o 0 8 0 230.23 207.76 3.97 o 1 8 0 252.04 227.30 2.22 o 2 8 0 273.40 276.77 2.33 o 3 8 0 367.00 303.09 2.67 o 4 8 0 85.56 79.46 1.13 o 5 8 0 16.47 15.91 1.09 o 6 8 0 181.74 175.85 5.59 o 7 8 0 27.84 21.18 1.25 o 8 8 0 11.77 12.73 1.18 o 9 8 0 5.34 5.34 1.11 o 10 8 0 2.70 1.95 1.01 o 11 8 0 82.93 92.22 3.91 o -5 9 0 3.98 6.50 1.39 o -4 9 0 146.26 165.66 1.87 o -3 9 0 8.00 7.29 1.26 o -2 9 0 65.61 74.41 3.44 o -1 9 0 337.68 358.28 12.14 o 0 9 0 35.99 37.66 1.19 o 1 9 0 811.78 739.23 5.52 o 2 9 0 425.79 372.80 2.75 o 3 9 0 13.85 12.20 0.94 o 4 9 0 14.45 11.56 1.11 o 5 9 0 14.15 14.07 1.14 o 6 9 0 8.00 8.46 1.32 o 7 9 0 6.48 4.00 1.33 o 8 9 0 7.46 8.62 1.49 o 9 9 0 39.10 41.55 1.41 o 10 9 0 0.96 0.34 1.21 o -4 10 0 15.96 19.19 1.39 o -3 10 0 15.91 16.77 1.11 o -2 10 0 60.62 57.12 1.47 o -1 10 0 77.14 80.10 1.54 o 0 10 0 2.76 3.95 0.89 o 1 10 0 45.30 44.02 1.14 o 2 10 0 32.99 25.29 0.81 o 3 10 0 45.47 42.07 1.03 o 4 10 0 11.99 7.73 1.01 o 5 10 0 116.58 117.84 2.30 o 6 10 0 0.12 0.10 1.03 o 7 10 0 47.06 48.46 2.67 o 8 10 0 144.35 155.18 2.39 o 9 10 0 43.83 35.65 1.71 o 10 10 0 23.33 26.52 1.55 o -2 11 0 2.21 2.72 1.25 o -1 11 0 19.42 25.94 1.66 o 0 11 0 2.81 1.88 0.99 o 1 11 0 1.92 1.61 0.90 o 2 11 0 68.01 62.22 1.08 o 3 11 0 42.44 38.65 0.92 o 4 11 0 49.82 49.80 1.66 o 5 11 0 0.10 0.28 0.85 o 6 11 0 22.49 22.15 1.17 o 7 11 0 0.79 0.53 1.18 o 8 11 0 37.24 42.12 1.70 o 0 12 0 6.37 7.31 1.46 o 1 12 0 36.32 34.51 2.04 o 2 12 0 36.21 38.49 0.89 o 3 12 0 76.74 78.76 1.14 o 4 12 0 140.07 148.00 1.77 o 5 12 0 6.97 8.05 1.36 o 6 12 0 2.89 2.89 1.22 o 7 12 0 0.76 0.11 1.68 o -6 -12 1 15.05 12.29 1.78 o -5 -12 1 9.11 10.10 1.35 o -4 -12 1 0.55 1.10 0.92 o -3 -12 1 2.09 2.28 1.24 o -2 -12 1 127.57 140.08 2.07 o -1 -12 1 5.06 5.96 1.04 o 0 -12 1 12.07 15.28 1.45 o -8 -11 1 63.61 67.94 1.85 o -7 -11 1 31.75 38.94 1.34 o -6 -11 1 1.36 1.92 1.19 o -5 -11 1 0.12 0.60 0.89 o -4 -11 1 97.48 95.04 1.61 o -3 -11 1 63.54 64.44 1.19 o -2 -11 1 99.75 101.05 1.27 o -1 -11 1 0.72 0.68 0.94 o 0 -11 1 0.49 0.66 1.05 o 1 -11 1 86.30 92.11 2.21 o 2 -11 1 96.79 112.86 1.60 o -9 -10 1 9.28 11.74 1.55 o -8 -10 1 2.49 3.36 1.29 o -7 -10 1 13.41 10.21 1.05 o -6 -10 1 6.56 5.23 1.24 o -5 -10 1 4.46 1.82 1.16 o -4 -10 1 70.98 66.32 2.19 o -3 -10 1 0.17 0.72 1.02 o -2 -10 1 2.03 2.35 0.92 o -1 -10 1 12.98 14.61 0.92 o 0 -10 1 10.45 8.38 0.99 o 1 -10 1 4.86 4.85 1.17 o 2 -10 1 3.89 2.40 1.27 o 3 -10 1 16.87 19.86 1.31 o -10 -9 1 18.18 16.35 1.61 o -9 -9 1 0.52 0.40 1.14 o -8 -9 1 79.14 76.63 1.88 o -7 -9 1 110.16 107.38 2.97 o -6 -9 1 276.79 280.35 6.81 o -5 -9 1 6.48 5.75 1.17 o -4 -9 1 3.93 4.00 1.06 o -3 -9 1 127.27 104.78 2.20 o -2 -9 1 150.09 134.49 1.75 o -1 -9 1 147.37 133.17 1.76 o 0 -9 1 14.38 10.96 0.96 o 1 -9 1 212.86 190.97 2.43 o 2 -9 1 41.95 42.76 2.09 o 3 -9 1 2.57 3.23 1.15 o 4 -9 1 12.60 11.60 1.59 o 5 -9 1 81.63 92.01 48.99 o -10 -8 1 0.40 0.56 1.01 o -9 -8 1 10.52 10.25 1.12 o -8 -8 1 6.02 6.47 1.17 o -7 -8 1 1.54 0.44 1.75 o -6 -8 1 2.11 3.73 1.48 o -5 -8 1 40.58 32.92 1.70 o -4 -8 1 142.12 128.39 1.69 o -3 -8 1 136.08 142.99 1.76 o -2 -8 1 13.61 17.23 1.03 o -1 -8 1 1040.79 994.03 5.90 o 0 -8 1 11.97 8.92 0.96 o 1 -8 1 357.04 340.32 10.31 o 2 -8 1 36.27 33.80 1.30 o 3 -8 1 19.15 15.72 1.53 o 4 -8 1 44.84 49.64 1.56 o 5 -8 1 61.00 69.57 1.62 o -11 -7 1 30.96 39.10 1.42 o -10 -7 1 51.17 52.09 1.26 o -9 -7 1 2.33 1.55 1.06 o -8 -7 1 36.57 41.45 1.22 o -7 -7 1 35.49 32.81 1.79 o -6 -7 1 89.22 90.23 3.11 o -5 -7 1 34.27 30.69 1.15 o -4 -7 1 32.16 32.32 0.95 o -3 -7 1 0.30 0.53 0.91 o -2 -7 1 56.70 55.92 1.28 o -1 -7 1 140.74 134.13 1.50 o 0 -7 1 21.98 18.85 0.87 o 1 -7 1 20.48 14.45 0.98 o 2 -7 1 118.33 113.96 2.00 o 3 -7 1 297.10 296.20 3.59 o 4 -7 1 171.64 162.37 3.21 o 5 -7 1 5.55 5.89 1.78 o 6 -7 1 73.44 75.31 4.98 o 7 -7 1 6.01 10.19 1.75 o -11 -6 1 41.94 42.39 2.54 o -10 -6 1 5.95 4.94 1.09 o -9 -6 1 14.00 12.10 1.02 o -8 -6 1 4.60 2.66 1.09 o -7 -6 1 7.93 5.95 1.15 o -6 -6 1 70.94 72.56 1.41 o -5 -6 1 137.99 146.29 1.57 o -4 -6 1 720.75 729.18 8.37 o -3 -6 1 101.71 103.51 3.90 o -2 -6 1 958.02 1022.06 38.14 o -1 -6 1 20.31 10.36 0.97 o 0 -6 1 13.90 15.23 1.16 o 1 -6 1 358.02 401.16 6.85 o 2 -6 1 380.07 393.86 3.09 o 3 -6 1 24.07 25.95 1.21 o 4 -6 1 433.05 432.61 3.98 o 5 -6 1 179.48 195.04 5.59 o 6 -6 1 8.92 7.65 1.63 o 7 -6 1 7.70 7.36 2.06 o 8 -6 1 63.62 69.30 2.03 o -11 -5 1 21.98 19.70 1.17 o -10 -5 1 4.12 4.72 1.02 o -9 -5 1 36.08 40.30 1.03 o -8 -5 1 144.47 146.39 1.77 o -7 -5 1 42.71 34.28 0.92 o -6 -5 1 818.52 864.60 19.88 o -5 -5 1 845.34 968.10 4.15 o -4 -5 1 73.74 90.99 2.31 o -3 -5 1 126.45 150.91 2.98 o -2 -5 1 1068.15 1138.73 8.06 o -1 -5 1 367.62 346.12 6.64 o 0 -5 1 119.44 111.57 2.39 o 1 -5 1 81.54 82.31 2.54 o 2 -5 1 883.15 872.29 14.05 o 3 -5 1 336.71 304.49 7.82 o 4 -5 1 728.51 683.84 13.92 o 5 -5 1 149.59 135.49 12.59 o 6 -5 1 248.28 255.09 21.54 o 7 -5 1 166.44 152.51 3.57 o 8 -5 1 69.24 69.38 2.40 o 9 -5 1 12.86 9.10 1.49 o -11 -4 1 17.42 17.74 0.99 o -10 -4 1 0.12 0.54 1.01 o -9 -4 1 6.13 5.13 1.04 o -8 -4 1 399.82 423.42 5.57 o -7 -4 1 182.43 185.44 1.77 o -6 -4 1 21.70 25.77 0.84 o -5 -4 1 359.20 404.74 3.47 o -4 -4 1 2548.42 2742.14 46.69 o -3 -4 1 1.28 0.78 0.63 o -2 -4 1 290.51 256.57 11.19 o -1 -4 1 1524.92 1394.26 17.40 o 0 -4 1 3002.93 3164.45 12.09 o 1 -4 1 112.39 97.26 2.58 o 2 -4 1 952.42 926.63 26.51 o 3 -4 1 16.52 16.82 1.46 o 4 -4 1 137.68 111.38 5.11 o 5 -4 1 582.77 631.11 12.53 o 6 -4 1 627.20 673.96 14.72 o 7 -4 1 9.27 6.65 1.40 o 8 -4 1 100.19 95.09 3.73 o 9 -4 1 111.90 98.37 10.93 o 10 -4 1 26.37 29.10 1.67 o -11 -3 1 0.02 0.64 0.88 o -10 -3 1 97.84 101.41 1.88 o -9 -3 1 734.21 707.81 14.32 o -8 -3 1 219.43 205.18 6.48 o -7 -3 1 62.96 59.48 1.00 o -6 -3 1 312.80 303.92 3.09 o -5 -3 1 192.91 240.56 13.28 o -4 -3 1 2510.74 2525.03 93.68 o -3 -3 1 14.05 5.81 0.81 o -2 -3 1 74.52 72.45 1.37 o -1 -3 1 5246.86 5120.93 81.09 o 0 -3 1 1635.33 1527.53 9.19 o 1 -3 1 375.17 344.53 4.07 o 2 -3 1 76.19 114.31 1.85 o 3 -3 1 820.28 1002.15 70.72 o 4 -3 1 130.32 111.91 6.27 o 5 -3 1 55.67 49.38 3.23 o 6 -3 1 181.68 181.74 2.85 o 7 -3 1 972.07 990.55 27.35 o 8 -3 1 18.88 15.33 1.32 o 9 -3 1 5.21 4.87 1.21 o 10 -3 1 2.00 3.39 1.13 o -11 -2 1 38.09 41.96 0.91 o -10 -2 1 0.12 0.74 0.96 o -9 -2 1 80.47 65.35 1.57 o -8 -2 1 7.74 5.86 0.91 o -7 -2 1 23.89 27.08 1.34 o -6 -2 1 75.02 73.63 1.74 o -5 -2 1 375.49 408.96 19.38 o -4 -2 1 1.28 0.79 0.81 o -3 -2 1 4130.75 4195.66 30.72 o -2 -2 1 7354.37 7034.95 158.31 o -1 -2 1 994.64 1072.65 2.75 o 0 -2 1 6391.10 5834.76 88.25 o 1 -2 1 11.59 14.57 0.73 o 2 -2 1 260.72 313.40 2.08 o 3 -2 1 633.01 661.57 5.52 o 4 -2 1 56.22 76.40 2.53 o 5 -2 1 86.75 82.17 3.29 o 6 -2 1 0.40 1.24 1.29 o 7 -2 1 1235.94 1191.13 29.47 o 8 -2 1 222.46 229.53 2.56 o 9 -2 1 19.19 16.01 1.06 o 10 -2 1 28.98 28.26 0.99 o 11 -2 1 85.44 97.79 1.94 o -11 -1 1 13.08 12.83 1.08 o -10 -1 1 34.13 36.25 1.00 o -9 -1 1 14.80 12.04 1.03 o -8 -1 1 4.25 3.83 0.94 o -7 -1 1 94.11 78.14 3.23 o -6 -1 1 0.01 0.83 1.25 o -5 -1 1 540.13 635.40 16.26 o -4 -1 1 7.38 10.63 1.22 o -3 -1 1 20.16 21.04 1.70 o -2 -1 1 4066.08 3856.93 22.88 o -1 -1 1 21.96 34.49 0.48 o 0 -1 1 4642.91 4668.67 61.29 o 1 -1 1 4929.21 4804.33 23.80 o 2 -1 1 1572.19 1629.86 24.10 o 3 -1 1 36.43 36.24 0.91 o 4 -1 1 558.19 565.45 8.93 o 5 -1 1 1.85 5.09 0.92 o 6 -1 1 4.87 4.40 1.12 o 7 -1 1 79.32 76.32 1.39 o 8 -1 1 232.80 241.73 4.29 o 9 -1 1 234.82 232.47 6.04 o 10 -1 1 24.70 20.29 0.99 o 11 -1 1 0.03 0.12 1.00 o -11 0 1 0.05 0.38 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