#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/60/2216053.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_2216053_Fobs loop_ _publ_author_name 'Copolovici, Lucian' 'Varga, Richard A.' 'Lippolis, Vito' 'Silvestru, Cristian' _publ_section_title ; Hydrogen bis(tetraphenylimidodiphospinic acid) triiodide ; _journal_coeditor_code LW2032 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4206 _journal_page_last o4207 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.451 _cell_angle_beta 96.411 _cell_angle_gamma 108.696 _cell_length_a 10.2291 _cell_length_b 11.3075 _cell_length_c 11.3840 _exptl_crystal_F_000 597.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file lw2032Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 306rich in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 209.10 _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 0 833.09 1074.41 21.77 o 2 0 0 26720.78 28085.08 405.13 o 3 0 0 1205.41 1159.77 27.64 o 4 0 0 9143.47 9921.50 137.67 o 5 0 0 473.10 573.87 39.79 o 6 0 0 25.27 34.04 8.41 o 7 0 0 4170.73 3998.61 84.53 o 8 0 0 546.02 504.82 33.55 o 9 0 0 200.83 220.79 24.08 o 10 0 0 25.21 74.48 17.33 o 11 0 0 302.40 383.21 35.46 o -11 1 0 152.29 224.63 26.11 o -10 1 0 20.48 40.99 10.75 o -9 1 0 6.25 10.95 8.06 o -8 1 0 766.82 791.38 59.92 o -7 1 0 38.01 54.88 17.13 o -6 1 0 984.61 1020.52 34.34 o -5 1 0 5230.14 5524.60 73.52 o -4 1 0 15577.91 16076.62 175.23 o -3 1 0 2345.85 2635.80 37.51 o -2 1 0 312.05 340.76 8.75 o -1 1 0 2565.95 2893.18 34.35 o 0 1 0 269.06 289.80 6.16 o 1 1 0 34.69 18.71 2.17 o 2 1 0 53.52 37.22 3.57 o 3 1 0 16526.27 16961.57 182.79 o 4 1 0 85.36 54.23 11.43 o 5 1 0 886.82 889.72 30.79 o 6 1 0 975.08 977.05 35.57 o 7 1 0 661.66 620.69 30.29 o 8 1 0 16.53 14.12 7.76 o 9 1 0 82.98 139.92 18.47 o 10 1 0 151.10 255.26 27.28 o 11 1 0 4.72 26.71 12.44 o -11 2 0 34.07 55.81 11.92 o -10 2 0 30.32 30.40 8.78 o -9 2 0 333.16 313.80 28.37 o -8 2 0 632.37 630.59 35.37 o -7 2 0 910.47 903.90 34.32 o -6 2 0 413.16 488.73 18.45 o -5 2 0 1326.35 1141.92 25.79 o -4 2 0 510.84 386.77 12.81 o -3 2 0 1021.20 1139.78 41.92 o -2 2 0 8122.62 9058.34 99.31 o -1 2 0 15399.40 16400.30 199.70 o 0 2 0 247.43 182.93 7.10 o 1 2 0 1700.20 1797.14 33.03 o 2 2 0 6636.99 7245.78 99.96 o 3 2 0 6647.26 7009.96 87.02 o 4 2 0 10.66 14.64 4.78 o 5 2 0 18.08 31.12 9.10 o 6 2 0 1865.00 1717.49 61.94 o 7 2 0 322.58 282.88 31.05 o 8 2 0 371.58 349.72 30.32 o 9 2 0 9.75 33.98 9.98 o 10 2 0 319.27 300.66 31.15 o -12 3 0 455.69 480.34 52.18 o -11 3 0 3.43 11.46 11.13 o -10 3 0 66.69 110.40 17.66 o -9 3 0 526.62 548.17 33.24 o -8 3 0 1396.56 1407.79 46.49 o -7 3 0 80.52 97.74 14.00 o -6 3 0 2014.79 2020.29 39.93 o -5 3 0 5612.13 5620.02 76.96 o -4 3 0 6.42 6.10 2.18 o -3 3 0 1714.27 1607.31 38.54 o -2 3 0 28690.81 31512.28 378.46 o -1 3 0 34314.96 35723.83 360.66 o 0 3 0 9365.64 9699.08 109.01 o 1 3 0 442.55 478.03 14.05 o 2 3 0 11008.61 11532.91 132.88 o 3 3 0 1014.25 1041.86 25.18 o 4 3 0 1642.62 1534.64 51.64 o 5 3 0 1723.98 1527.35 129.96 o 6 3 0 3177.44 2861.99 110.13 o 7 3 0 3.56 16.42 7.90 o 8 3 0 0.62 4.70 10.34 o 9 3 0 603.27 632.92 43.44 o 10 3 0 2.23 11.80 13.25 o -12 4 0 11.27 34.45 14.51 o -11 4 0 4.90 10.80 10.64 o -10 4 0 384.88 400.46 104.37 o -9 4 0 881.22 971.62 53.20 o -8 4 0 260.17 270.10 23.22 o -7 4 0 48.63 55.34 8.23 o -6 4 0 3660.17 3655.98 61.64 o -5 4 0 1987.72 1786.36 35.31 o -4 4 0 705.87 671.82 20.34 o -3 4 0 2880.19 3020.84 57.78 o -2 4 0 1526.16 1299.46 32.50 o -1 4 0 561.75 663.09 25.37 o 0 4 0 30.48 51.66 5.55 o 1 4 0 3628.54 3671.08 55.38 o 2 4 0 1700.79 1529.82 32.81 o 3 4 0 664.83 653.82 21.11 o 4 4 0 1085.92 1096.27 29.52 o 5 4 0 1990.71 1924.28 55.06 o 6 4 0 287.67 320.28 27.66 o 7 4 0 200.27 201.27 22.42 o 8 4 0 237.87 275.50 27.99 o 9 4 0 99.89 102.47 19.46 o -12 5 0 7.08 24.48 14.42 o -11 5 0 10.13 0.00 12.66 o -10 5 0 460.33 410.82 43.66 o -9 5 0 228.33 221.62 31.07 o -8 5 0 388.84 357.35 37.97 o -7 5 0 1709.66 1655.03 51.46 o -6 5 0 1931.89 1850.40 51.56 o -5 5 0 78.73 115.41 12.29 o -4 5 0 68.34 69.42 10.22 o -3 5 0 3501.20 3600.93 69.16 o -2 5 0 9053.70 9361.88 110.68 o -1 5 0 1244.02 1249.91 26.92 o 0 5 0 126.71 137.97 10.80 o 1 5 0 4867.03 5047.54 73.86 o 2 5 0 29.59 68.84 9.93 o 3 5 0 4.22 11.46 4.32 o 4 5 0 362.36 343.08 19.15 o 5 5 0 887.23 852.09 36.44 o 6 5 0 169.30 202.44 22.70 o 7 5 0 8.01 20.74 8.32 o 8 5 0 72.70 113.11 18.03 o 9 5 0 11.26 15.01 21.49 o -11 6 0 167.87 169.11 28.81 o -10 6 0 396.37 363.28 41.76 o -9 6 0 0.01 6.02 8.42 o -8 6 0 392.92 434.53 41.78 o -7 6 0 1886.00 1757.72 52.98 o -6 6 0 2850.40 2603.01 96.44 o -5 6 0 0.50 8.80 4.83 o -4 6 0 638.30 682.06 28.27 o -3 6 0 8888.90 8723.98 160.29 o -2 6 0 484.18 559.92 16.70 o -1 6 0 1093.90 989.87 25.65 o 0 6 0 4583.52 4867.24 73.87 o 1 6 0 3829.27 3704.64 62.83 o 2 6 0 85.89 92.51 10.48 o 3 6 0 86.60 83.63 13.10 o 4 6 0 2319.71 2145.81 60.36 o 5 6 0 67.80 65.59 12.76 o 6 6 0 190.55 192.22 21.60 o 7 6 0 134.09 182.36 22.90 o 8 6 0 389.47 407.79 36.21 o -11 7 0 347.06 313.48 40.45 o -10 7 0 39.54 79.07 18.09 o -9 7 0 1.38 12.70 9.10 o -8 7 0 1743.83 1524.53 54.57 o -7 7 0 830.13 776.83 35.59 o -6 7 0 946.50 823.76 35.08 o -5 7 0 57.13 43.90 9.35 o -4 7 0 4922.45 4944.38 96.40 o -3 7 0 1178.07 1080.01 37.55 o -2 7 0 242.10 245.31 13.10 o -1 7 0 394.10 401.45 18.05 o 0 7 0 2000.04 1929.85 43.10 o 1 7 0 177.78 196.68 16.26 o 2 7 0 260.26 262.13 19.26 o 3 7 0 2608.14 2584.58 56.89 o 4 7 0 691.71 675.94 49.55 o 5 7 0 424.94 425.52 33.02 o 6 7 0 5.66 20.07 9.47 o 7 7 0 74.96 90.65 20.38 o -11 8 0 39.23 27.87 14.55 o -10 8 0 0.15 5.52 10.41 o -9 8 0 211.47 160.25 26.58 o -8 8 0 803.19 784.77 39.34 o -7 8 0 643.13 660.27 37.02 o -6 8 0 98.57 104.86 18.86 o -5 8 0 600.69 594.72 31.90 o -4 8 0 661.84 569.21 29.02 o -3 8 0 107.08 117.79 19.52 o -2 8 0 337.64 394.09 27.35 o -1 8 0 3045.13 2764.60 55.02 o 0 8 0 821.41 807.18 27.65 o 1 8 0 29.66 24.89 7.45 o 2 8 0 119.72 121.33 13.56 o 3 8 0 2.54 6.19 6.15 o 4 8 0 127.24 167.11 20.57 o 5 8 0 185.90 166.19 20.39 o 6 8 0 191.44 242.82 32.07 o -11 9 0 207.67 218.91 34.22 o -10 9 0 28.74 14.02 13.23 o -9 9 0 1.38 4.52 11.25 o -8 9 0 174.13 183.53 22.94 o -7 9 0 31.94 49.88 11.72 o -6 9 0 166.55 213.92 23.90 o -5 9 0 1091.57 1088.80 63.10 o -4 9 0 677.76 681.99 33.85 o -3 9 0 148.25 178.06 20.86 o -2 9 0 57.18 64.62 11.70 o -1 9 0 542.33 554.67 30.87 o 0 9 0 2.73 15.71 7.72 o 1 9 0 46.99 73.57 11.00 o 2 9 0 1162.72 1103.90 40.53 o 3 9 0 868.91 881.48 39.50 o 4 9 0 408.94 402.97 33.09 o 5 9 0 145.83 153.33 35.35 o -10 10 0 67.16 57.41 18.90 o -9 10 0 854.43 822.21 47.05 o -8 10 0 193.90 252.24 27.47 o -7 10 0 154.38 174.34 43.23 o -6 10 0 112.14 133.78 18.35 o -5 10 0 761.43 733.29 37.15 o -4 10 0 14.87 15.22 15.33 o -3 10 0 91.19 98.35 16.08 o -2 10 0 1561.58 1408.23 50.72 o -1 10 0 274.84 277.93 38.49 o 0 10 0 306.37 357.18 31.12 o 1 10 0 7.13 16.77 8.28 o 2 10 0 464.81 434.74 34.19 o 3 10 0 3.99 23.88 14.33 o 4 10 0 0.45 11.94 16.24 o -9 11 0 50.43 44.71 23.82 o -8 11 0 119.50 147.40 21.31 o -7 11 0 280.16 311.59 31.15 o -6 11 0 316.73 302.46 30.48 o -5 11 0 64.67 39.49 12.19 o -4 11 0 14.20 14.19 7.41 o -3 11 0 150.01 158.77 20.64 o -2 11 0 283.45 283.50 28.04 o -1 11 0 0.34 13.04 8.32 o 0 11 0 189.83 159.69 20.83 o 1 11 0 129.20 103.94 20.91 o 2 11 0 7.87 2.87 12.90 o -8 12 0 16.49 28.09 14.05 o -7 12 0 40.32 29.81 25.85 o -6 12 0 155.01 243.78 34.94 o -5 12 0 57.27 78.25 15.24 o -4 12 0 24.86 31.83 10.41 o -3 12 0 96.66 99.25 16.63 o -2 12 0 36.49 56.11 18.15 o -1 12 0 28.50 42.88 26.03 o 0 12 0 1.81 31.05 17.20 o 1 12 0 311.32 283.25 48.72 o -6 13 0 16.40 26.44 12.30 o -5 13 0 107.87 157.27 26.31 o -4 13 0 120.97 128.14 20.91 o -3 13 0 530.42 600.19 56.11 o -2 13 0 18.15 25.15 19.34 o -1 13 0 22.74 32.48 22.45 o 1 -13 1 28.04 42.99 20.54 o 2 -13 1 7.93 0.00 17.91 o 3 -13 1 12.98 22.91 12.82 o 4 -13 1 0.40 31.22 12.10 o 5 -13 1 61.29 64.73 24.15 o 6 -13 1 142.77 193.79 25.12 o -1 -12 1 29.79 30.09 19.11 o 0 -12 1 146.88 129.19 21.49 o 1 -12 1 11.12 19.50 11.28 o 2 -12 1 13.27 46.25 14.62 o 3 -12 1 327.88 344.10 31.41 o 4 -12 1 125.36 110.46 16.42 o 5 -12 1 38.50 65.53 11.98 o 6 -12 1 45.20 34.60 12.06 o 7 -12 1 281.13 293.72 30.89 o 8 -12 1 61.56 79.57 23.88 o -2 -11 1 0.44 16.79 11.65 o -1 -11 1 554.69 563.86 49.47 o 0 -11 1 18.59 24.63 17.67 o 1 -11 1 138.59 135.83 19.10 o 2 -11 1 129.44 153.13 20.73 o 3 -11 1 349.64 377.09 32.45 o 4 -11 1 1.61 5.73 8.41 o 5 -11 1 195.81 230.63 28.58 o 6 -11 1 496.40 541.66 54.83 o 7 -11 1 3.27 33.93 13.96 o 8 -11 1 63.59 76.78 15.78 o 9 -11 1 83.63 104.95 17.05 o -4 -10 1 178.60 230.93 31.17 o -3 -10 1 4.19 12.63 11.94 o -2 -10 1 249.86 300.34 35.78 o -1 -10 1 126.55 116.25 17.36 o 0 -10 1 38.99 33.90 18.24 o 1 -10 1 626.42 635.13 34.65 o 2 -10 1 437.25 457.52 33.99 o 3 -10 1 59.75 89.51 14.93 o 4 -10 1 49.31 58.90 13.04 o 5 -10 1 272.17 302.23 29.16 o 6 -10 1 419.05 453.70 36.21 o 7 -10 1 272.21 244.43 26.67 o 8 -10 1 107.49 140.64 20.36 o 9 -10 1 96.74 154.53 28.20 o 10 -10 1 1.73 11.94 11.48 o -5 -9 1 106.71 119.74 32.00 o -4 -9 1 17.49 34.96 11.47 o -3 -9 1 146.13 181.86 20.32 o -2 -9 1 208.31 237.36 20.37 o -1 -9 1 0.09 7.83 5.79 o 0 -9 1 203.25 208.73 22.11 o 1 -9 1 638.26 601.27 31.16 o 2 -9 1 2267.43 2132.75 61.94 o 3 -9 1 19.76 23.66 8.76 o 4 -9 1 0.97 16.41 7.95 o 5 -9 1 969.06 888.67 39.97 o 6 -9 1 32.46 39.17 13.73 o 7 -9 1 12.50 25.65 10.26 o 8 -9 1 551.15 582.06 37.87 o 9 -9 1 580.00 537.40 83.35 o 10 -9 1 58.81 48.35 15.44 o -6 -8 1 100.10 118.81 22.26 o -5 -8 1 25.48 45.14 21.02 o -4 -8 1 493.40 466.82 42.68 o -3 -8 1 1147.19 1118.84 36.81 o -2 -8 1 1216.01 1123.72 35.75 o -1 -8 1 394.03 364.93 22.54 o 0 -8 1 85.15 86.25 10.52 o 1 -8 1 807.01 829.93 34.51 o 2 -8 1 0.04 6.84 5.59 o 3 -8 1 39.80 67.63 11.89 o 4 -8 1 2634.01 2340.41 122.85 o 5 -8 1 1644.88 1562.83 61.37 o 6 -8 1 121.21 147.17 29.51 o 7 -8 1 82.62 77.55 13.20 o 8 -8 1 631.75 645.53 37.60 o 9 -8 1 45.99 49.55 14.80 o 10 -8 1 14.66 10.93 11.22 o 11 -8 1 338.17 325.31 42.10 o -7 -7 1 459.57 475.56 48.73 o -6 -7 1 34.78 52.77 29.14 o -5 -7 1 65.94 67.47 12.08 o -4 -7 1 874.26 842.87 37.11 o -3 -7 1 273.83 316.13 22.00 o -2 -7 1 191.41 206.20 17.09 o -1 -7 1 216.81 217.09 16.94 o 0 -7 1 6816.74 6828.15 98.93 o 1 -7 1 1843.11 1842.26 40.03 o 2 -7 1 335.16 332.90 15.26 o 3 -7 1 315.82 260.06 21.71 o 4 -7 1 546.05 516.78 26.18 o 5 -7 1 255.15 261.38 23.52 o 6 -7 1 1272.85 1198.62 68.30 o 7 -7 1 2375.84 2201.07 63.59 o 8 -7 1 219.89 197.48 22.05 o 9 -7 1 45.81 97.63 28.90 o 10 -7 1 117.10 122.64 23.59 o 11 -7 1 169.79 195.08 44.18 o -8 -6 1 7.82 16.79 21.49 o -7 -6 1 1.93 16.96 10.47 o -6 -6 1 54.65 48.35 10.22 o -5 -6 1 141.07 134.50 17.93 o -4 -6 1 1298.59 1199.15 35.75 o -3 -6 1 629.97 578.74 22.98 o -2 -6 1 475.66 423.88 19.23 o -1 -6 1 9.45 17.90 4.76 o 0 -6 1 2552.90 2503.16 47.36 o 1 -6 1 343.32 378.27 15.88 o 2 -6 1 0.52 5.81 3.93 o 3 -6 1 2743.49 2541.06 58.64 o 4 -6 1 4104.18 4119.47 100.60 o 5 -6 1 230.37 196.21 19.79 o 6 -6 1 2.28 14.47 5.63 o 7 -6 1 537.32 530.34 30.48 o 8 -6 1 644.68 641.83 45.18 o 9 -6 1 107.32 118.38 26.27 o 10 -6 1 73.91 137.50 36.54 o 11 -6 1 245.87 274.47 37.29 o -9 -5 1 1.71 2.76 22.45 o -8 -5 1 540.14 555.64 51.78 o -7 -5 1 214.75 243.70 25.87 o -6 -5 1 256.86 286.07 26.40 o -5 -5 1 1.47 6.60 7.30 o -4 -5 1 3201.10 2935.38 57.17 o -3 -5 1 344.00 378.53 19.04 o -2 -5 1 321.78 377.07 16.57 o -1 -5 1 7994.83 8060.92 104.68 o 0 -5 1 6884.94 7754.94 100.73 o 1 -5 1 1483.71 1378.23 28.92 o 2 -5 1 6.11 8.10 2.37 o 3 -5 1 5627.64 5598.90 108.56 o 4 -5 1 331.22 361.97 19.93 o 5 -5 1 0.45 5.09 3.52 o 6 -5 1 1661.31 1629.49 62.88 o 7 -5 1 2021.43 1878.45 62.13 o 8 -5 1 236.07 234.05 30.90 o 9 -5 1 6.78 12.91 8.92 o 10 -5 1 547.72 638.40 53.69 o 11 -5 1 61.76 49.28 15.70 o -9 -4 1 118.28 111.31 17.39 o -8 -4 1 297.95 355.29 32.28 o -7 -4 1 394.50 340.77 29.13 o -6 -4 1 297.36 291.34 36.82 o -5 -4 1 6013.33 5836.79 108.62 o -4 -4 1 4.51 9.39 9.45 o -3 -4 1 838.49 774.34 23.21 o -2 -4 1 6355.42 6508.70 94.11 o -1 -4 1 7723.53 8259.92 116.76 o 0 -4 1 643.12 612.04 18.13 o 1 -4 1 60.25 132.14 8.37 o 2 -4 1 10811.93 10715.19 138.16 o 3 -4 1 5002.48 5826.11 93.20 o 4 -4 1 365.12 349.65 12.07 o 5 -4 1 1331.96 1170.31 27.37 o 6 -4 1 5691.97 5738.37 83.01 o 7 -4 1 68.24 87.98 12.52 o 8 -4 1 112.99 125.80 15.53 o 9 -4 1 882.76 917.77 51.25 o 10 -4 1 125.15 120.16 22.28 o 11 -4 1 0.47 25.36 11.99 o -10 -3 1 184.56 179.92 22.82 o -9 -3 1 64.84 98.64 25.05 o -8 -3 1 76.04 65.66 20.20 o -7 -3 1 4.40 7.07 6.80 o -6 -3 1 703.73 653.44 30.73 o -5 -3 1 170.10 178.00 18.26 o -4 -3 1 0.33 13.39 12.96 o -3 -3 1 124.86 147.47 10.65 o -2 -3 1 10246.47 10323.60 121.51 o -1 -3 1 1426.24 1527.72 28.38 o 0 -3 1 6764.62 7684.95 89.97 o 1 -3 1 5855.04 5824.76 79.42 o 2 -3 1 7506.49 7726.08 89.15 o 3 -3 1 44.22 78.11 5.45 o 4 -3 1 2.07 19.37 6.07 o 5 -3 1 3224.60 2994.03 49.39 o 6 -3 1 378.21 364.12 16.24 o 7 -3 1 33.05 19.01 6.89 o 8 -3 1 32.90 33.21 8.57 o 9 -3 1 837.65 830.14 37.29 o 10 -3 1 517.61 441.87 34.02 o 11 -3 1 5.09 21.39 11.94 o -10 -2 1 21.34 32.20 11.40 o -9 -2 1 487.27 581.61 40.49 o -8 -2 1 123.07 140.53 18.69 o -7 -2 1 19.02 38.91 10.02 o -6 -2 1 2564.38 2436.65 80.13 o -5 -2 1 272.35 270.56 19.71 o -4 -2 1 2183.62 2122.47 38.45 o -3 -2 1 4774.33 5058.42 68.20 o -2 -2 1 9769.61 10550.29 119.38 o -1 -2 1 10137.72 11154.43 121.92 o 0 -2 1 92.90 105.78 6.14 o 1 -2 1 5960.09 6357.15 72.06 o 2 -2 1 439.78 585.90 15.56 o 3 -2 1 3204.61 3141.06 48.81 o 4 -2 1 3363.71 3355.78 49.65 o 5 -2 1 15257.25 15989.15 180.00 o 6 -2 1 443.41 469.70 16.29 o 7 -2 1 1115.75 1110.57 38.46 o 8 -2 1 1530.16 1352.86 46.50 o 9 -2 1 714.38 631.61 36.21 o 10 -2 1 111.84 150.08 19.10 o 11 -2 1 0.25 15.05 11.43 o -11 -1 1 40.58 52.55 13.07 o -10 -1 1 495.46 552.50 50.13 o -9 -1 1 13.07 9.77 11.77 o -8 -1 1 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