#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015313.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_2015313_Fobs loop_ _publ_author_name 'Courtney, Brandy H.' 'Juma, Booker W. O.' 'Watkins, Steven F.' 'Fronczek, Frank R.' 'Stanley, George G.' _publ_section_title ; Symmetric hydrogen bonding in dimethylammonium hydrogen diphenyldiphosphonate ; _journal_coeditor_code HJ1093 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o268 _journal_page_last o270 _journal_volume 62 _journal_year 2006 _space_group_IT_number 110 _symmetry_space_group_name_Hall 'I 4bw -2c' _symmetry_space_group_name_H-M 'I 41 c d' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.1100 _cell_length_b 13.1100 _cell_length_c 38.7510 _exptl_crystal_F_000 2880.00 _reflns_d_resolution_high 0.6605 _[local]_cod_data_source_file hj1093Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Juma1Cryo' _shelx_refln_list_code 4 _shelx_f_calc_maximum 693.93 _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' '-y, x+1/2, z+1/4' 'y, -x+1/2, z+1/4' '-x, y, z+1/2' 'x, -y, z+1/2' 'y+1/2, x, z+1/4' '-y+1/2, -x, z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-y+1/2, x+1, z+3/4' 'y+1/2, -x+1, z+3/4' '-x+1/2, y+1/2, z+1' 'x+1/2, -y+1/2, z+1' 'y+1, x+1/2, z+3/4' '-y+1, -x+1/2, z+3/4' 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 2 -57 157.01 -344.96 344.96 o 2 3 -57 135.15 -177.31 177.31 o 0 2 -56 184.80 505.43 364.30 o 2 2 -56 3150.23 2777.49 297.40 o 1 3 -56 2014.46 1828.10 175.10 o 0 4 -56 307.20 -353.85 353.85 o 2 4 -56 473.86 39.96 195.43 o 4 4 -56 66.89 -391.48 391.48 o 3 5 -56 1264.66 445.84 387.82 o 1 2 -55 39.74 191.07 285.12 o 2 3 -55 485.83 421.97 308.64 o 1 4 -55 89.26 99.41 171.67 o 3 4 -55 192.52 -74.22 207.50 o 2 5 -55 374.29 126.56 196.00 o 4 5 -55 167.39 17.99 303.67 o 1 6 -55 86.21 -390.44 390.44 o 3 6 -55 61.56 167.26 366.92 o 1 1 -54 4790.17 5973.11 536.26 o 0 2 -54 2285.24 2823.48 253.50 o 1 3 -54 995.62 802.31 173.61 o 3 3 -54 3586.00 3687.98 289.56 o 0 4 -54 402.25 140.60 255.59 o 2 4 -54 50.89 -194.94 321.44 o 1 5 -54 849.68 1063.67 207.24 o 3 5 -54 69.92 296.61 260.81 o 5 5 -54 773.87 618.32 392.01 o 0 6 -54 645.24 492.36 362.74 o 2 6 -54 314.67 310.07 400.11 o 4 6 -54 488.44 -2.39 226.84 o 3 7 -54 440.24 734.88 341.31 o 1 2 -53 439.83 715.48 194.08 o 2 3 -53 346.98 178.83 160.92 o 1 4 -53 536.51 717.61 183.03 o 3 4 -53 694.88 555.93 179.86 o 2 5 -53 954.49 987.50 175.73 o 4 5 -53 275.89 567.45 173.51 o 1 6 -53 829.26 617.66 261.84 o 3 6 -53 269.12 292.00 269.70 o 5 6 -53 159.63 657.42 333.90 o 2 7 -53 1138.07 781.82 394.10 o 4 7 -53 786.02 701.52 433.56 o 0 0 -52 4072.02 3767.43 390.44 o 0 2 -52 212.05 94.08 135.90 o 2 2 -52 78.75 213.25 209.07 o 1 3 -52 2523.74 2659.69 164.30 o 0 4 -52 138.73 -5.23 211.16 o 2 4 -52 103.25 46.03 152.18 o 4 4 -52 131.36 -72.65 245.66 o 1 5 -52 53.99 306.19 321.44 o 3 5 -52 322.20 449.08 147.06 o 0 6 -52 775.93 569.19 344.96 o 2 6 -52 11.45 -160.18 160.18 o 4 6 -52 45.07 2.98 151.84 o 6 6 -52 516.84 -214.30 214.30 o 1 7 -52 296.37 224.72 190.25 o 3 7 -52 360.33 355.26 134.95 o 5 7 -52 416.30 174.13 248.01 o 0 8 -52 190.77 -20.91 171.96 o 2 8 -52 439.94 98.41 220.05 o 4 8 -52 578.72 250.63 209.85 o 1 9 -52 181.84 224.41 202.72 o 1 2 -51 1033.94 863.30 126.35 o 2 3 -51 310.53 183.68 170.13 o 1 4 -51 1540.41 1732.60 224.75 o 3 4 -51 591.23 626.55 241.48 o 2 5 -51 444.19 936.39 189.62 o 4 5 -51 667.48 820.98 147.23 o 1 6 -51 797.49 979.72 170.91 o 3 6 -51 105.47 163.62 128.21 o 5 6 -51 596.29 632.18 125.66 o 2 7 -51 945.74 984.29 116.39 o 4 7 -51 2186.25 2158.12 147.22 o 6 7 -51 726.07 489.41 131.22 o 1 8 -51 1272.09 1187.69 170.13 o 3 8 -51 556.35 416.94 129.43 o 5 8 -51 1066.27 962.67 163.36 o 2 9 -51 1183.60 883.85 382.60 o 1 1 -50 102.70 -5.23 195.48 o 0 2 -50 202.18 83.11 151.58 o 1 3 -50 15.20 168.73 209.07 o 3 3 -50 47.28 41.29 208.55 o 0 4 -50 2060.14 2015.43 188.16 o 2 4 -50 465.29 675.63 145.18 o 1 5 -50 574.39 481.65 109.69 o 3 5 -50 47.92 -28.38 108.66 o 5 5 -50 681.18 324.06 140.60 o 0 6 -50 401.10 313.60 125.44 o 2 6 -50 220.31 115.75 110.49 o 4 6 -50 11.83 77.97 108.23 o 1 7 -50 1176.72 1106.32 143.29 o 3 7 -50 930.10 922.82 192.87 o 5 7 -50 304.46 239.44 123.22 o 7 7 -50 110.00 246.18 192.87 o 0 8 -50 967.68 1034.89 213.77 o 2 8 -50 100.10 23.75 52.01 o 4 8 -50 49.52 156.50 128.79 o 6 8 -50 545.05 482.33 143.39 o 1 9 -50 390.06 386.05 145.11 o 3 9 -50 1401.08 1352.80 144.00 o 5 9 -50 376.43 -5.97 138.47 o 0 10 -50 45.04 145.83 307.33 o 2 10 -50 164.86 243.72 253.50 o 1 2 -49 2138.32 2292.73 179.80 o 2 3 -49 754.42 919.63 143.76 o 1 4 -49 1657.38 1656.27 113.85 o 3 4 -49 1290.97 1401.58 110.81 o 2 5 -49 467.44 364.64 81.63 o 4 5 -49 1998.78 1965.44 115.47 o 1 6 -49 863.50 1080.86 141.64 o 3 6 -49 755.16 791.87 110.06 o 5 6 -49 1291.15 1291.66 127.01 o 2 7 -49 1553.64 1508.84 164.64 o 4 7 -49 2536.59 2505.66 140.16 o 6 7 -49 2127.11 2192.85 147.19 o 1 8 -49 2422.29 2339.67 151.58 o 3 8 -49 263.90 240.96 109.76 o 5 8 -49 790.90 806.08 127.48 o 7 8 -49 1482.57 1228.21 140.86 o 2 9 -49 920.90 908.05 119.33 o 4 9 -49 2020.85 1778.08 142.75 o 6 9 -49 67.62 125.62 127.15 o 1 10 -49 624.58 249.07 224.23 o 3 10 -49 871.44 681.25 265.00 o 0 0 -48 389.72 271.79 250.36 o 0 2 -48 416.92 662.23 141.64 o 2 2 -48 52.73 20.91 171.96 o 1 3 -48 415.68 283.12 101.94 o 0 4 -48 887.20 878.61 115.51 o 2 4 -48 33.41 71.44 78.11 o 4 4 -48 208.13 590.10 136.94 o 1 5 -48 19.98 190.13 120.48 o 3 5 -48 385.57 551.64 105.32 o 0 6 -48 1357.29 1234.55 157.32 o 2 6 -48 1821.46 1927.35 100.47 o 4 6 -48 24.80 -30.88 86.42 o 6 6 -48 2685.23 3196.15 212.73 o 1 7 -48 614.59 726.36 120.21 o 3 7 -48 571.72 694.58 159.68 o 5 7 -48 613.19 598.33 114.19 o 0 8 -48 1403.10 1275.32 150.01 o 2 8 -48 327.69 250.38 106.66 o 4 8 -48 1745.25 1905.48 139.93 o 6 8 -48 314.69 216.23 126.67 o 8 8 -48 215.69 479.81 234.16 o 1 9 -48 447.94 644.26 148.96 o 3 9 -48 431.78 696.93 132.44 o 5 9 -48 610.45 522.72 127.47 o 7 9 -48 175.35 85.20 149.27 o 0 10 -48 734.38 939.77 150.53 o 2 10 -48 692.11 658.60 155.34 o 4 10 -48 118.20 324.20 162.65 o 1 11 -48 144.46 117.85 165.50 o 3 11 -48 30.28 165.96 301.32 o 1 2 -47 1110.21 805.55 110.13 o 2 3 -47 609.01 761.77 74.54 o 1 4 -47 321.48 311.40 68.02 o 3 4 -47 940.30 1048.25 84.52 o 2 5 -47 1395.42 1315.67 86.43 o 4 5 -47 1389.17 1327.00 121.52 o 1 6 -47 350.05 368.80 83.37 o 3 6 -47 109.76 227.70 107.18 o 5 6 -47 1009.46 1174.43 115.62 o 2 7 -47 1806.82 1850.67 114.35 o 4 7 -47 3340.55 3322.81 140.90 o 6 7 -47 1537.99 1487.63 212.47 o 1 8 -47 775.05 857.07 164.90 o 3 8 -47 1021.93 1117.54 117.42 o 5 8 -47 1586.91 1722.33 129.04 o 7 8 -47 1487.26 1480.45 156.02 o 2 9 -47 307.81 165.40 137.99 o 4 9 -47 2661.51 2442.70 148.92 o 6 9 -47 57.23 168.55 125.13 o 1 10 -47 1189.06 1144.80 128.32 o 3 10 -47 155.55 260.93 123.60 o 5 10 -47 267.43 260.72 298.19 o 2 11 -47 147.57 87.22 126.03 o 4 11 -47 678.59 522.23 302.37 o 1 1 -46 206.67 230.50 131.71 o 0 2 -46 2495.43 2438.27 171.44 o 1 3 -46 926.37 995.16 63.33 o 3 3 -46 1701.08 2009.16 155.76 o 0 4 -46 3657.90 3652.96 148.44 o 2 4 -46 1096.79 1242.72 78.23 o 1 5 -46 3161.48 3397.11 103.13 o 3 5 -46 367.68 452.13 81.49 o 5 5 -46 348.25 303.67 135.90 o 0 6 -46 4181.23 3928.94 127.01 o 2 6 -46 2445.42 2074.85 160.20 o 4 6 -46 2420.04 2638.61 128.54 o 1 7 -46 7.72 43.76 125.18 o 3 7 -46 303.70 318.83 100.53 o 5 7 -46 323.10 373.83 343.14 o 7 7 -46 75.16 72.65 161.51 o 0 8 -46 665.65 647.59 140.08 o 2 8 -46 1789.41 1781.36 102.44 o 4 8 -46 369.05 347.64 99.42 o 6 8 -46 1426.42 1566.26 148.44 o 1 9 -46 1957.94 2063.42 360.12 o 3 9 -46 91.22 213.68 112.48 o 5 9 -46 208.72 184.48 110.58 o 7 9 -46 67.17 128.54 123.96 o 0 10 -46 967.93 952.83 191.82 o 2 10 -46 324.73 167.80 116.92 o 4 10 -46 121.49 97.38 119.22 o 6 10 -46 379.45 371.76 178.49 o 1 11 -46 817.57 934.04 139.88 o 3 11 -46 1758.43 1455.96 135.52 o 5 11 -46 17.29 492.10 166.54 o 0 12 -46 1346.83 1806.88 319.88 o 2 12 -46 165.87 199.26 341.83 o 1 2 -45 343.77 240.36 51.12 o 2 3 -45 17.38 84.07 65.43 o 1 4 -45 213.67 305.86 60.45 o 3 4 -45 1576.84 1645.66 97.48 o 2 5 -45 1721.86 1680.76 146.87 o 4 5 -45 516.55 530.91 202.27 o 1 6 -45 142.86 201.60 71.07 o 3 6 -45 726.29 867.13 170.13 o 5 6 -45 1013.65 1148.70 213.25 o 2 7 -45 604.29 650.50 82.76 o 4 7 -45 3391.98 3335.69 251.41 o 6 7 -45 418.31 506.57 104.77 o 1 8 -45 853.59 912.25 94.41 o 3 8 -45 367.14 452.16 89.92 o 5 8 -45 674.42 723.03 114.06 o 7 8 -45 860.03 710.41 225.01 o 2 9 -45 105.52 -16.96 48.22 o 4 9 -45 255.21 380.53 119.95 o 6 9 -45 38.58 15.14 143.47 o 8 9 -45 318.98 398.62 128.32 o 1 10 -45 1129.21 1433.55 199.66 o 3 10 -45 577.75 666.67 157.59 o 5 10 -45 126.11 469.83 123.75 o 7 10 -45 219.35 255.06 136.93 o 2 11 -45 220.96 362.60 117.96 o 4 11 -45 27.79 -193.39 193.39 o 6 11 -45 57.10 18.49 286.95 o 1 12 -45 868.11 423.78 147.10 o 3 12 -45 232.00 -96.73 157.46 o 0 0 -44 4237.96 4065.88 294.79 o 0 2 -44 1142.77 1184.38 94.60 o 2 2 -44 435.12 424.41 62.72 o 1 3 -44 6498.61 6664.97 153.67 o 0 4 -44 3875.08 4019.88 119.17 o 2 4 -44 2597.30 2792.39 86.13 o 4 4 -44 3164.14 3003.28 158.37 o 1 5 -44 2634.22 2719.03 82.42 o 3 5 -44 2242.98 2457.58 111.35 o 0 6 -44 8131.18 8469.92 199.66 o 2 6 -44 3983.84 3943.80 113.52 o 4 6 -44 425.14 322.77 137.72 o 6 6 -44 6318.95 6996.51 242.00 o 1 7 -44 514.36 649.95 81.26 o 3 7 -44 335.95 250.67 77.54 o 5 7 -44 25.31 76.34 86.60 o 0 8 -44 3627.73 3865.69 197.57 o 2 8 -44 894.71 1062.13 89.41 o 4 8 -44 3270.68 3165.61 163.60 o 6 8 -44 239.41 378.30 118.43 o 8 8 -44 1449.04 1077.23 161.51 o 1 9 -44 1025.48 921.34 100.30 o 3 9 -44 1149.68 1253.09 99.38 o 5 9 -44 126.42 248.79 149.48 o 7 9 -44 174.23 149.04 274.66 o 0 10 -44 3080.95 3091.09 233.11 o 2 10 -44 1062.94 965.33 104.83 o 4 10 -44 718.75 645.31 112.79 o 6 10 -44 309.38 482.13 175.10 o 8 10 -44 152.14 95.76 201.49 o 1 11 -44 2272.65 2417.21 195.90 o 3 11 -44 40.36 111.00 116.57 o 5 11 -44 421.48 447.15 125.07 o 7 11 -44 35.64 -80.97 261.34 o 0 12 -44 56.81 94.08 199.14 o 2 12 -44 2118.23 1904.49 154.09 o 4 12 -44 102.03 171.99 142.27 o 1 13 -44 105.72 -209.02 209.02 o 1 2 -43 40.46 65.47 44.43 o 2 3 -43 50.61 -7.88 45.34 o 1 4 -43 41.33 -17.76 88.59 o 3 4 -43 278.86 231.23 68.27 o 2 5 -43 577.69 609.06 60.40 o 4 5 -43 1410.54 1554.94 98.68 o 1 6 -43 418.33 414.78 69.56 o 3 6 -43 607.31 551.10 73.58 o 5 6 -43 43.61 163.06 125.70 o 2 7 -43 238.39 282.56 79.05 o 4 7 -43 26.80 74.07 78.96 o 6 7 -43 655.62 799.22 251.67 o 1 8 -43 65.41 104.14 193.39 o 3 8 -43 578.17 535.83 153.40 o 5 8 -43 381.30 318.47 83.24 o 7 8 -43 257.02 517.74 106.78 o 2 9 -43 420.85 565.73 200.97 o 4 9 -43 667.01 834.90 112.11 o 6 9 -43 223.88 95.32 111.73 o 8 9 -43 37.86 -0.40 107.95 o 1 10 -43 1223.24 1017.84 171.70 o 3 10 -43 217.51 121.48 92.28 o 5 10 -43 11.63 -97.83 97.83 o 7 10 -43 223.17 240.00 124.42 o 9 10 -43 343.78 377.49 147.43 o 2 11 -43 632.72 610.93 116.20 o 4 11 -43 134.62 211.14 116.92 o 6 11 -43 218.42 258.44 115.86 o 1 12 -43 1312.79 1471.09 202.01 o 3 12 -43 100.69 -55.59 135.63 o 5 12 -43 61.50 153.38 149.90 o 2 13 -43 116.15 113.79 178.04 o 1 1 -42 21240.36 21794.44 405.59 o 0 2 -42 2406.01 2276.77 75.79 o 1 3 -42 8062.96 8051.96 123.70 o 3 3 -42 5762.15 5696.62 174.57 o 0 4 -42 3575.12 3883.46 117.08 o 2 4 -42 48.80 118.24 43.58 o 1 5 -42 2869.17 2942.44 90.02 o 3 5 -42 328.34 231.20 91.99 o 5 5 -42 106.81 -15.68 141.64 o 0 6 -42 1252.98 1424.29 109.24 o 2 6 -42 2603.66 3321.28 140.86 o 4 6 -42 1592.38 1482.22 82.27 o 1 7 -42 174.98 205.25 71.29 o 3 7 -42 236.78 269.98 73.57 o 5 7 -42 52.55 176.11 77.16 o 7 7 -42 2981.43 3336.75 192.34 o 0 8 -42 3229.03 3522.82 180.32 o 2 8 -42 4224.10 4584.21 201.75 o 4 8 -42 1046.87 931.26 118.39 o 6 8 -42 596.96 641.20 88.52 o 1 9 -42 3779.02 3668.61 292.70 o 3 9 -42 34.34 -3.07 48.28 o 5 9 -42 2203.25 2316.70 110.39 o 7 9 -42 197.88 179.58 91.57 o 9 9 -42 712.86 1021.30 175.62 o 0 10 -42 2210.02 2181.12 202.80 o 2 10 -42 131.46 191.28 261.08 o 4 10 -42 179.56 226.84 96.70 o 6 10 -42 797.30 672.52 118.82 o 8 10 -42 222.47 169.75 121.39 o 1 11 -42 563.98 576.17 128.19 o 3 11 -42 6444.29 6335.84 195.32 o 5 11 -42 37.52 272.37 152.10 o 7 11 -42 109.28 -49.11 216.91 o 0 12 -42 9249.90 8751.64 432.77 o 2 12 -42 595.22 674.26 307.33 o 4 12 -42 37.24 142.61 123.92 o 6 12 -42 498.40 229.10 139.86 o 1 13 -42 559.11 410.11 156.65 o 3 13 -42 51.47 -42.56 140.23 o 1 2 -41 162.99 170.39 42.06 o 2 3 -41 661.62 696.72 66.96 o 1 4 -41 192.01 231.75 104.01 o 3 4 -41 236.40 177.71 89.38 o 2 5 -41 994.68 1005.63 66.93 o 4 5 -41 675.23 594.73 57.10 o 1 6 -41 81.77 128.65 70.30 o 3 6 -41 130.42 160.08 62.06 o 5 6 -41 35.02 -11.67 66.06 o 2 7 -41 1246.10 1289.06 88.33 o 4 7 -41 341.66 383.72 80.95 o 6 7 -41 790.26 871.02 78.85 o 1 8 -41 120.54 38.19 83.91 o 3 8 -41 195.55 79.76 115.25 o 5 8 -41 569.48 679.36 90.27 o 7 8 -41 212.01 169.95 92.07 o 2 9 -41 783.35 811.51 145.83 o 4 9 -41 1321.78 1422.72 97.22 o 6 9 -41 17.40 -29.94 94.37 o 8 9 -41 266.29 75.46 101.47 o 1 10 -41 906.71 782.90 372.40 o 3 10 -41 29.25 145.83 87.84 o 5 10 -41 196.37 273.64 91.21 o 7 10 -41 1341.41 1443.42 119.73 o 9 10 -41 476.25 77.25 124.15 o 2 11 -41 627.28 792.23 283.55 o 4 11 -41 1069.82 1185.19 122.94 o 6 11 -41 294.07 253.31 112.20 o 8 11 -41 115.94 17.92 127.89 o 1 12 -41 669.92 796.89 152.76 o 3 12 -41 53.64 -31.33 110.69 o 5 12 -41 86.34 33.83 72.91 o 7 12 -41 342.68 245.02 131.27 o 2 13 -41 831.25 823.39 185.55 o 4 13 -41 186.41 -142.13 148.44 o 1 14 -41 281.16 224.58 225.62 o 0 0 -40 13790.76 14057.82 736.97 o 0 2 -40 603.95 700.38 57.49 o 2 2 -40 355.21 448.45 58.02 o 1 3 -40 9060.43 9244.99 290.35 o 0 4 -40 230.55 130.67 58.02 o 2 4 -40 379.05 313.41 68.73 o 4 4 -40 938.42 1007.19 119.17 o 1 5 -40 195.01 233.01 49.46 o 3 5 -40 1068.08 1029.29 65.27 o 0 6 -40 5392.62 5502.18 171.44 o 2 6 -40 1007.70 1149.07 75.10 o 4 6 -40 39.09 32.11 67.69 o 6 6 -40 1932.47 1932.32 108.19 o 1 7 -40 853.24 1038.42 82.08 o 3 7 -40 1057.18 1062.24 82.85 o 5 7 -40 310.85 299.43 73.98 o 0 8 -40 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