#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:13:07 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180832 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/63/2016360.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_2016360_Fobs loop_ _publ_author_name 'Gelbrich, Thomas' 'Zencirci, Neslihan' 'Griesser, Ulrich J.' _publ_section_title ; A polymorph of butobarbital with two distinct hydrogen-bonding motifs ; _journal_coeditor_code SK3179 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o751 _journal_page_last o753 _journal_volume 63 _journal_year 2007 _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 94.408 _cell_angle_gamma 90.000 _cell_length_a 6.8534 _cell_length_b 29.6631 _cell_length_c 22.2107 _exptl_crystal_F_000 1824.00 _reflns_d_resolution_high 0.8393 _cod_data_source_file sk3179Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s92 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 336.57 _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 0 535.86 614.52 23.85 o 2 0 0 11875.42 11156.51 292.45 o 3 0 0 4282.19 4384.70 116.44 o 4 0 0 11088.29 12049.30 355.23 o 5 0 0 1497.32 1698.03 64.08 o 6 0 0 27.92 28.69 12.74 o 8 0 0 19.25 0.00 27.63 o 1 1 0 421.07 524.98 14.74 o 2 1 0 23.86 25.73 10.11 o 3 1 0 11549.14 11869.05 217.13 o 4 1 0 9545.37 10407.86 234.95 o 5 1 0 2337.70 2362.95 58.99 o 6 1 0 615.67 539.76 33.35 o 7 1 0 269.76 140.62 45.93 o 8 1 0 70.71 270.49 57.03 o 1 2 0 6485.34 6406.65 162.74 o 2 2 0 94.24 50.34 7.99 o 3 2 0 12549.10 12870.48 237.16 o 4 2 0 351.43 327.21 20.09 o 5 2 0 2355.55 2512.27 84.62 o 6 2 0 174.42 145.05 19.53 o 7 2 0 5.12 0.00 24.66 o 8 2 0 18.80 0.00 29.66 o 1 3 0 4107.10 3918.67 100.14 o 2 3 0 83.27 37.89 16.18 o 3 3 0 1965.15 2261.02 46.81 o 4 3 0 1025.79 1214.68 33.29 o 5 3 0 0.30 67.82 30.43 o 6 3 0 25.24 0.00 19.87 o 8 3 0 8.92 102.11 35.41 o 1 4 0 320.68 326.66 12.96 o 2 4 0 20082.11 20251.53 445.77 o 3 4 0 882.69 788.39 27.17 o 4 4 0 4857.43 5635.74 151.37 o 5 4 0 40.82 167.74 40.11 o 6 4 0 90.69 59.83 21.64 o 7 4 0 0.25 0.00 23.29 o 8 4 0 5.46 30.63 28.40 o 1 5 0 29019.75 27816.10 521.59 o 2 5 0 3195.50 3263.09 84.91 o 3 5 0 51.52 99.27 20.35 o 4 5 0 6.46 3.43 11.77 o 5 5 0 646.27 622.79 47.07 o 6 5 0 40.38 22.09 15.54 o 7 5 0 269.40 220.78 116.35 o 8 5 0 514.98 523.33 64.09 o 0 6 0 19.38 48.68 15.86 o 1 6 0 4323.80 4224.33 85.53 o 2 6 0 619.87 663.90 25.43 o 3 6 0 7262.79 7589.94 167.62 o 4 6 0 68.12 89.16 16.93 o 5 6 0 690.67 669.77 45.37 o 6 6 0 248.25 211.13 27.23 o 7 6 0 1190.87 1123.46 129.61 o 8 6 0 183.96 179.25 32.60 o 1 7 0 7991.01 7251.67 154.99 o 2 7 0 234.04 228.15 15.16 o 3 7 0 2732.89 2714.27 62.28 o 4 7 0 991.29 1156.23 51.20 o 5 7 0 376.35 418.34 29.97 o 6 7 0 100.11 261.25 41.73 o 7 7 0 210.07 183.46 32.81 o 0 8 0 25542.48 23936.94 904.35 o 1 8 0 3164.16 3148.68 74.51 o 2 8 0 295.04 262.67 13.38 o 3 8 0 280.37 310.60 16.06 o 4 8 0 11.83 35.73 23.59 o 5 8 0 220.43 243.82 33.10 o 6 8 0 0.02 0.00 27.39 o 7 8 0 248.07 258.38 45.78 o 1 9 0 986.75 846.42 30.02 o 2 9 0 1388.91 1475.85 39.38 o 3 9 0 114.14 141.72 20.70 o 4 9 0 1056.38 980.14 43.04 o 5 9 0 1.23 0.00 19.41 o 6 9 0 25.69 29.06 20.83 o 7 9 0 539.70 741.22 77.33 o 0 10 0 401.85 330.59 34.00 o 1 10 0 154.42 206.72 13.45 o 2 10 0 1635.70 1794.32 49.13 o 3 10 0 429.08 442.82 35.14 o 4 10 0 1224.11 1365.86 56.56 o 5 10 0 1489.07 1251.04 83.50 o 6 10 0 46.31 112.19 39.99 o 7 10 0 229.67 212.59 57.14 o 1 11 0 9062.98 9699.93 220.80 o 2 11 0 435.85 537.78 22.72 o 3 11 0 774.77 763.74 36.98 o 4 11 0 218.41 214.27 11.18 o 5 11 0 1043.42 1011.22 125.92 o 6 11 0 225.66 143.74 56.32 o 7 11 0 558.14 524.69 96.34 o 0 12 0 465.73 511.75 64.11 o 1 12 0 2.16 0.00 10.30 o 2 12 0 98.93 96.40 22.20 o 3 12 0 50.30 58.62 15.97 o 4 12 0 59.43 63.43 20.83 o 5 12 0 3141.08 3272.19 126.26 o 6 12 0 479.93 373.48 44.81 o 7 12 0 28.31 33.33 74.03 o 1 13 0 69.66 60.34 11.41 o 2 13 0 1.16 7.90 10.32 o 3 13 0 54.97 156.47 22.05 o 4 13 0 530.98 470.41 34.25 o 5 13 0 172.55 194.98 27.64 o 6 13 0 67.93 14.20 31.34 o 7 13 0 99.79 299.77 59.39 o 0 14 0 12.12 16.88 18.18 o 1 14 0 630.76 716.32 40.71 o 2 14 0 54.62 75.75 9.16 o 3 14 0 2199.91 2209.45 92.96 o 4 14 0 0.02 24.63 33.76 o 5 14 0 4703.57 5095.82 173.53 o 6 14 0 258.43 422.35 69.90 o 7 14 0 38.53 117.32 105.14 o 1 15 0 1446.05 1483.73 38.44 o 2 15 0 2248.07 2478.85 70.92 o 3 15 0 512.05 621.26 35.62 o 4 15 0 171.11 156.83 19.79 o 5 15 0 708.78 690.07 44.70 o 6 15 0 182.82 143.58 33.06 o 0 16 0 489.59 567.88 39.84 o 1 16 0 299.40 279.56 16.77 o 2 16 0 894.57 1033.93 41.63 o 3 16 0 222.69 159.15 14.42 o 4 16 0 846.79 859.11 40.01 o 5 16 0 865.20 802.58 53.40 o 6 16 0 1326.88 1349.80 83.02 o 7 16 0 72.42 291.39 64.52 o 1 17 0 1477.98 1434.95 49.17 o 2 17 0 526.03 502.17 28.43 o 3 17 0 2.73 7.02 20.13 o 4 17 0 418.93 405.98 27.86 o 5 17 0 97.21 98.52 31.78 o 6 17 0 567.33 145.81 120.55 o 7 17 0 253.38 219.77 52.12 o 0 18 0 1258.10 1271.63 78.33 o 1 18 0 5073.94 5048.60 141.28 o 2 18 0 1246.83 1149.75 38.00 o 3 18 0 1170.27 1078.93 43.90 o 4 18 0 138.83 133.04 17.76 o 5 18 0 930.62 596.83 120.66 o 6 18 0 0.15 0.00 30.61 o 7 18 0 16.61 3.75 54.35 o 1 19 0 267.95 261.27 19.51 o 2 19 0 46.69 41.77 12.76 o 3 19 0 8.26 9.12 22.29 o 4 19 0 33.77 7.52 26.09 o 5 19 0 447.50 421.83 45.35 o 6 19 0 178.32 191.44 41.76 o 0 20 0 0.52 4.15 22.85 o 1 20 0 95.22 112.00 29.50 o 2 20 0 122.54 123.26 21.84 o 3 20 0 6.21 12.03 25.77 o 4 20 0 365.30 424.60 65.54 o 5 20 0 343.44 420.88 45.76 o 6 20 0 321.45 249.58 55.71 o 1 21 0 171.00 127.10 12.19 o 2 21 0 16.97 26.79 13.52 o 3 21 0 181.61 174.41 29.17 o 4 21 0 42.30 34.22 43.24 o 5 21 0 114.15 84.20 62.81 o 6 21 0 2.26 0.00 80.52 o 0 22 0 2333.03 2582.31 117.02 o 1 22 0 1726.59 1938.88 58.97 o 2 22 0 1.23 4.70 14.27 o 3 22 0 220.20 145.54 17.20 o 4 22 0 196.60 154.14 27.77 o 5 22 0 0.80 0.00 68.36 o 6 22 0 122.87 51.48 121.61 o 1 23 0 13.65 51.19 16.23 o 2 23 0 26.01 54.04 11.31 o 3 23 0 208.65 128.45 18.93 o 4 23 0 129.60 184.12 66.41 o 5 23 0 20.58 130.58 83.24 o 6 23 0 96.09 95.56 42.85 o 0 24 0 904.72 923.17 54.78 o 1 24 0 16.47 68.46 25.19 o 2 24 0 203.37 241.55 26.16 o 3 24 0 25.93 26.13 23.43 o 4 24 0 0.09 70.40 78.99 o 5 24 0 9.88 0.00 37.59 o 1 25 0 181.38 127.33 18.05 o 2 25 0 252.07 226.58 21.32 o 3 25 0 103.91 163.25 57.61 o 4 25 0 1569.52 1514.89 132.65 o 5 25 0 1.14 0.00 50.65 o 0 26 0 7800.88 8068.44 341.51 o 1 26 0 124.50 186.37 23.33 o 2 26 0 1782.59 1755.55 71.15 o 3 26 0 8.34 5.55 28.34 o 4 26 0 32.89 0.00 51.00 o 5 26 0 245.49 353.35 61.65 o 1 27 0 34.43 69.77 19.68 o 2 27 0 187.69 161.00 33.61 o 3 27 0 560.65 608.58 56.44 o 4 27 0 0.69 0.00 67.42 o 5 27 0 623.52 820.92 113.11 o 0 28 0 196.10 147.11 47.58 o 1 28 0 786.77 770.86 46.49 o 2 28 0 0.04 0.00 53.38 o 3 28 0 37.57 42.62 54.43 o 4 28 0 8.42 7.23 47.28 o 1 29 0 217.00 200.60 25.08 o 2 29 0 175.02 270.05 36.87 o 3 29 0 195.46 321.40 60.10 o 4 29 0 165.36 202.07 50.26 o 0 30 0 64.48 68.36 30.46 o 1 30 0 7.06 0.00 16.47 o 2 30 0 169.30 203.95 45.54 o 3 30 0 56.93 68.64 77.86 o 4 30 0 61.19 70.41 50.18 o 1 31 0 279.44 357.15 82.29 o 2 31 0 0.42 0.00 35.18 o 3 31 0 99.54 182.80 55.20 o 0 32 0 81.68 152.42 36.95 o 1 32 0 78.74 29.75 41.32 o 2 32 0 17.16 0.00 22.94 o 3 32 0 4.70 198.23 61.98 o 1 33 0 78.46 3.42 30.82 o 2 33 0 75.89 10.69 70.25 o 1 34 0 0.26 10.86 24.91 o 2 34 0 183.26 221.76 68.18 o 1 35 0 144.27 236.35 47.91 o -8 1 1 209.76 144.08 28.00 o -7 1 1 61.74 144.63 45.81 o -6 1 1 411.99 330.45 32.28 o -5 1 1 171.65 139.55 17.38 o -4 1 1 3313.50 3386.51 81.61 o -3 1 1 26206.44 27476.16 559.91 o -2 1 1 100.54 116.83 11.99 o -1 1 1 22.75 55.63 8.54 o 1 1 1 338.97 321.89 11.12 o 2 1 1 4564.15 4673.23 90.31 o 3 1 1 22.83 27.84 9.60 o 4 1 1 1087.06 1132.60 29.75 o 5 1 1 460.36 513.35 26.57 o 6 1 1 22.69 41.40 18.76 o 7 1 1 413.66 355.01 43.20 o 8 1 1 9.98 171.79 53.72 o -8 2 1 62.66 0.00 31.34 o -7 2 1 21.18 62.36 22.76 o -6 2 1 15.62 0.00 21.35 o -5 2 1 113.53 130.55 25.40 o -4 2 1 4699.22 5000.93 121.38 o -3 2 1 44.61 62.95 8.60 o -2 2 1 17192.10 16905.47 364.88 o -1 2 1 209.38 162.30 8.34 o 1 2 1 1030.09 938.57 22.81 o 2 2 1 841.69 824.39 21.98 o 3 2 1 9.87 21.43 8.48 o 4 2 1 4263.40 4607.54 98.84 o 5 2 1 169.77 202.85 14.10 o 6 2 1 555.01 409.35 43.53 o 7 2 1 41.01 0.00 23.21 o 8 2 1 47.66 65.88 36.48 o -8 3 1 21.99 3.16 30.99 o -7 3 1 768.16 674.99 47.55 o -6 3 1 19.64 38.01 18.77 o -5 3 1 73.36 60.04 14.76 o -4 3 1 334.04 294.45 22.07 o -3 3 1 1148.94 1045.02 50.88 o -2 3 1 23474.06 23867.03 565.82 o -1 3 1 3061.70 2769.68 67.81 o 1 3 1 2589.25 2353.02 56.98 o 2 3 1 4515.82 4527.96 99.71 o 3 3 1 4789.58 5094.69 103.49 o 4 3 1 1031.85 1129.23 31.90 o 5 3 1 30.76 0.00 12.21 o 6 3 1 87.98 86.53 21.24 o 7 3 1 323.96 306.12 52.36 o 8 3 1 0.00 102.84 53.60 o -8 4 1 9.09 120.16 33.97 o -7 4 1 3151.95 3092.63 254.26 o -6 4 1 38.65 50.18 25.27 o -5 4 1 530.43 523.90 30.02 o -4 4 1 617.59 641.91 39.85 o -3 4 1 8661.93 9370.38 229.80 o -2 4 1 1960.66 1996.83 62.50 o -1 4 1 18974.94 17559.25 349.80 o 1 4 1 33730.16 31922.49 717.09 o 2 4 1 886.79 765.98 29.93 o 3 4 1 802.82 942.09 30.27 o 4 4 1 51.19 84.95 10.90 o 5 4 1 22.83 36.29 12.40 o 6 4 1 69.31 138.22 28.26 o 7 4 1 134.30 140.72 44.10 o 8 4 1 131.46 154.93 32.29 o -8 5 1 24.06 43.36 87.84 o -7 5 1 1.91 55.14 23.56 o -6 5 1 25.64 16.95 16.41 o -5 5 1 1029.84 960.99 54.75 o -4 5 1 761.01 720.30 38.26 o -3 5 1 1094.42 1163.41 39.52 o -2 5 1 16204.33 15986.54 397.71 o -1 5 1 14371.49 13705.50 291.41 o 0 5 1 8986.72 8996.58 195.13 o 1 5 1 21667.67 21116.09 452.78 o 2 5 1 6745.20 6644.48 153.74 o 3 5 1 2280.63 2551.69 57.56 o 4 5 1 49.56 79.47 12.19 o 5 5 1 705.99 758.64 49.93 o 6 5 1 235.19 307.03 46.40 o 7 5 1 461.59 465.06 105.91 o 8 5 1 54.69 33.06 28.48 o -8 6 1 84.70 96.41 26.67 o -7 6 1 7.25 0.00 37.73 o -6 6 1 1537.94 1677.65 72.71 o -5 6 1 18.02 9.21 31.95 o -4 6 1 31.78 57.47 27.79 o -3 6 1 127.89 129.67 20.12 o -2 6 1 1716.30 1728.74 42.50 o -1 6 1 56.43 39.00 6.09 o 0 6 1 7044.36 6369.13 153.65 o 1 6 1 18.33 30.97 9.09 o 2 6 1 8272.84 9185.73 214.15 o 3 6 1 604.62 684.80 23.08 o 4 6 1 2632.64 2394.32 66.80 o 5 6 1 260.58 205.23 20.54 o 6 6 1 1917.83 2144.61 132.48 o 7 6 1 146.02 173.87 32.49 o -7 7 1 117.20 47.56 36.78 o -6 7 1 798.78 709.19 54.09 o -5 7 1 63.60 60.38 19.62 o -4 7 1 763.63 852.49 48.61 o -3 7 1 285.10 271.23 20.01 o -2 7 1 625.43 639.33 24.36 o -1 7 1 78.86 95.18 9.73 o 0 7 1 25245.01 23926.36 563.50 o 1 7 1 100.57 82.06 17.47 o 2 7 1 981.27 896.53 31.88 o 3 7 1 26.88 26.14 10.60 o 4 7 1 2965.04 3012.41 96.41 o 5 7 1 0.06 152.74 58.86 o 6 7 1 822.82 865.32 84.29 o 7 7 1 94.60 164.32 42.91 o -7 8 1 133.03 148.71 30.32 o -6 8 1 326.85 355.02 26.38 o -5 8 1 2.77 12.27 24.23 o -4 8 1 319.83 315.02 67.26 o -3 8 1 1360.10 1246.72 34.34 o -2 8 1 225.16 209.71 15.30 o -1 8 1 1255.06 1277.24 30.59 o 0 8 1 101.72 87.35 12.56 o 1 8 1 12133.49 11871.44 281.97 o 2 8 1 222.74 264.48 16.22 o 3 8 1 5041.74 5646.53 132.59 o 4 8 1 44.87 65.23 9.22 o 5 8 1 230.92 201.82 27.68 o 6 8 1 256.70 352.70 34.97 o 7 8 1 109.08 63.00 26.18 o -7 9 1 172.65 189.52 54.47 o -6 9 1 15.99 29.18 22.81 o -5 9 1 2605.10 2443.43 96.14 o -4 9 1 25.70 35.79 12.70 o -3 9 1 495.40 411.75 20.94 o -2 9 1 47.78 30.94 11.94 o -1 9 1 9880.29 9636.68 215.39 o 0 9 1 11032.65 10430.71 225.41 o 1 9 1 9589.15 9253.91 197.53 o 2 9 1 1570.67 1742.19 54.72 o 3 9 1 1251.74 1397.88 46.74 o 4 9 1 74.39 63.53 9.48 o 5 9 1 2108.58 2075.81 82.38 o 6 9 1 23.92 8.57 29.71 o 7 9 1 635.79 614.39 58.25 o -7 10 1 28.26 0.00 69.90 o -6 10 1 253.81 269.83 31.17 o -5 10 1 1687.03 1625.04 75.52 o -4 10 1 4015.46 4136.71 133.10 o -3 10 1 0.00 0.00 11.66 o -2 10 1 10467.48 11075.92 271.80 o -1 10 1 466.14 453.79 14.79 o 0 10 1 1641.75 1579.54 46.45 o 1 10 1 119.70 123.73 11.56 o 2 10 1 206.95 194.68 14.61 o 3 10 1 96.09 76.78 18.04 o 4 10 1 819.06 832.60 27.17 o 5 10 1 284.43 301.70 28.71 o 6 10 1 1816.23 1701.83 88.75 o 7 10 1 150.10 217.39 51.00 o -7 11 1 159.63 199.72 67.83 o -6 11 1 833.82 816.12 55.28 o -5 11 1 50.18 71.81 21.97 o -4 11 1 713.30 634.91 33.21 o -3 11 1 8.04 0.00 13.94 o -2 11 1 14360.16 14759.40 401.81 o -1 11 1 680.16 762.71 27.16 o 0 11 1 11575.99 10991.76 241.29 o 1 11 1 438.01 470.45 17.54 o 2 11 1 3494.86 4115.91 104.03 o 3 11 1 1038.68 1118.76 37.38 o 4 11 1 7048.29 7204.72 161.81 o 5 11 1 2771.65 2599.00 101.04 o 6 11 1 233.20 216.39 51.71 o 7 11 1 99.70 14.47 41.12 o -7 12 1 363.33 387.13 97.46 o -6 12 1 80.66 121.80 57.44 o -5 12 1 4873.19 4740.81 157.09 o -4 12 1 8.31 9.62 18.59 o -3 12 1 227.89 253.30 22.01 o -2 12 1 1162.50 1269.03 39.11 o -1 12 1 28.62 6.35 8.36 o 0 12 1 761.86 660.56 28.05 o 1 12 1 124.11 162.72 16.57 o 2 12 1 3.68 23.07 10.14 o 3 12 1 6444.47 6472.89 168.88 o 4 12 1 80.75 99.83 12.85 o 5 12 1 3514.55 3353.69 111.43 o 6 12 1 0.18 0.00 33.61 o 7 12 1 242.88 156.08 66.24 o -7 13 1 777.45 977.80 82.86 o -6 13 1 0.73 2.52 37.84 o -5 13 1 5798.32 5842.93 196.75 o -4 13 1 4.75 12.11 12.41 o -3 13 1 2491.06 2346.46 73.38 o -2 13 1 7.75 38.87 18.57 o -1 13 1 9818.42 10017.78 255.57 o 0 13 1 2345.43 2433.31 66.98 o 1 13 1 618.95 682.80 28.42 o 2 13 1 48.05 56.76 9.21 o 3 13 1 2088.91 2249.03 69.07 o 4 13 1 967.35 962.90 33.36 o 5 13 1 1020.31 912.54 88.29 o 6 13 1 260.42 297.14 35.38 o 7 13 1 428.68 428.08 60.47 o -7 14 1 43.39 142.86 112.87 o -6 14 1 26.90 74.63 47.09 o -5 14 1 3577.00 3729.15 184.83 o -4 14 1 0.16 37.61 22.77 o -3 14 1 145.94 140.58 12.42 o -2 14 1 2017.24 2179.82 56.36 o -1 14 1 38.17 65.20 11.18 o 0 14 1 537.49 589.45 38.57 o 1 14 1 871.11 910.31 27.70 o 2 14 1 4039.70 4312.12 100.53 o 3 14 1 63.83 71.11 15.21 o 4 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