#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:44:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181088 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/68/2216879.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_2216879_Fobs loop_ _publ_author_name 'Tombul, Mustafa' 'G\"uven, Kutalm\?i\,s' 'Svoboda, Ingrid' _publ_section_title ; Dimethylammonium bis(3-oxidonaphthalene-2-carboxylato)borate hemihydrate ; _journal_coeditor_code AT2517 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o309 _journal_page_last o310 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.628 _cell_angle_gamma 90.000 _cell_length_a 32.0100 _cell_length_b 9.7740 _cell_length_c 14.7420 _exptl_crystal_F_000 1832.00 _reflns_d_resolution_high 0.8001 _cod_data_source_file at2517Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MT7 C2/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 453.15 _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' '-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 4 0 0 597.78 520.89 27.25 o 6 0 0 10439.08 9929.26 132.73 o 8 0 0 49.71 23.54 24.43 o 10 0 0 15925.94 15460.13 113.83 o 12 0 0 2304.43 2208.95 57.55 o 14 0 0 3136.64 3412.82 46.24 o 16 0 0 1389.16 1426.34 72.70 o 18 0 0 603.56 639.07 52.57 o 20 0 0 939.05 915.08 60.94 o 22 0 0 72.97 154.11 60.64 o 24 0 0 77.04 159.67 93.42 o 26 0 0 8847.13 9028.88 207.77 o 28 0 0 254.67 400.51 117.49 o 30 0 0 179.87 49.20 77.83 o 32 0 0 150.25 27.10 187.34 o 34 0 0 213.31 124.02 245.36 o 36 0 0 12.73 -28.45 131.26 o 3 1 0 330.43 393.92 22.89 o 5 1 0 8555.50 8379.51 54.82 o 7 1 0 2299.75 2269.72 74.10 o 9 1 0 1063.42 913.66 23.48 o 11 1 0 7916.59 7784.32 83.73 o 13 1 0 1108.84 1202.32 26.17 o 15 1 0 1892.02 2056.54 32.43 o 17 1 0 1050.59 1023.02 31.83 o 19 1 0 1456.86 1482.70 41.96 o 21 1 0 0.56 -4.20 23.95 o 23 1 0 72.01 48.08 30.47 o 25 1 0 27.89 -56.43 56.43 o 27 1 0 2886.27 2966.86 79.33 o 29 1 0 163.53 162.94 87.24 o 31 1 0 28.89 -68.20 69.15 o 33 1 0 3.01 40.19 102.68 o 35 1 0 0.01 56.96 116.92 o 0 2 0 205347.56 195064.83 453.54 o 2 2 0 2888.63 2727.24 42.18 o 4 2 0 2751.35 2970.39 125.22 o 6 2 0 6188.50 6027.08 52.07 o 8 2 0 7128.21 7058.51 58.75 o 10 2 0 68.32 66.49 20.52 o 12 2 0 6915.86 7103.92 161.36 o 14 2 0 4971.31 5296.83 49.75 o 16 2 0 29.04 37.91 29.10 o 18 2 0 34.49 0.44 24.78 o 20 2 0 162.55 136.20 41.95 o 22 2 0 174.70 193.38 42.88 o 24 2 0 700.55 652.19 55.95 o 26 2 0 67.94 70.18 70.55 o 28 2 0 588.36 499.53 88.04 o 30 2 0 6.97 -98.42 98.42 o 32 2 0 51.91 169.74 125.76 o 34 2 0 3.11 143.74 147.97 o 36 2 0 1.32 -69.53 169.61 o 1 3 0 19243.00 19036.71 99.73 o 3 3 0 114.23 74.03 31.02 o 5 3 0 2678.48 2591.93 41.81 o 7 3 0 431.85 422.20 38.65 o 9 3 0 4621.04 4620.74 44.89 o 11 3 0 22.21 -0.72 19.73 o 13 3 0 10044.72 10532.72 59.00 o 15 3 0 4197.36 4183.78 55.53 o 17 3 0 785.59 894.17 44.37 o 19 3 0 2.98 -35.53 35.53 o 21 3 0 920.97 952.01 54.62 o 23 3 0 540.96 519.28 71.69 o 25 3 0 214.41 244.09 78.62 o 27 3 0 574.32 517.54 80.38 o 29 3 0 101.04 66.21 83.14 o 31 3 0 9.66 13.04 97.93 o 33 3 0 0.02 259.35 133.52 o 35 3 0 8.16 -118.97 118.97 o 0 4 0 5123.64 5123.35 82.31 o 2 4 0 2597.07 2819.91 54.00 o 4 4 0 747.55 775.73 37.74 o 6 4 0 864.81 906.80 40.03 o 8 4 0 0.01 1.90 29.93 o 10 4 0 3053.95 3025.53 55.01 o 12 4 0 183.15 155.51 35.58 o 14 4 0 292.98 269.85 38.11 o 16 4 0 180.75 311.98 50.85 o 18 4 0 254.30 336.53 55.78 o 20 4 0 203.85 159.66 54.24 o 22 4 0 190.37 127.50 66.60 o 24 4 0 174.88 228.61 84.02 o 26 4 0 5914.64 5978.24 118.38 o 28 4 0 302.83 289.27 89.86 o 30 4 0 107.81 42.28 130.61 o 32 4 0 0.66 -113.52 113.52 o 34 4 0 1.62 -144.19 144.19 o 1 5 0 4575.06 4681.94 73.39 o 3 5 0 183.41 197.87 45.86 o 5 5 0 219.91 271.11 46.28 o 7 5 0 37.35 39.50 31.46 o 9 5 0 343.48 214.24 50.83 o 11 5 0 2.46 6.69 23.95 o 13 5 0 3356.30 3364.78 66.54 o 15 5 0 75.34 50.33 49.81 o 17 5 0 10.95 -53.66 53.66 o 19 5 0 24.33 60.06 61.66 o 21 5 0 162.31 232.03 72.08 o 23 5 0 1079.58 1109.05 80.65 o 25 5 0 1225.00 1111.77 93.55 o 27 5 0 2087.06 2092.44 103.83 o 29 5 0 419.72 489.88 158.23 o 31 5 0 0.05 -94.44 94.44 o 33 5 0 14.59 386.93 210.16 o 0 6 0 14.72 9.79 92.08 o 2 6 0 3499.11 3503.99 91.28 o 4 6 0 757.36 794.11 71.61 o 6 6 0 961.26 979.95 170.95 o 8 6 0 935.54 913.30 71.46 o 10 6 0 439.46 457.32 54.20 o 12 6 0 5708.25 5652.66 80.40 o 14 6 0 883.89 785.43 68.74 o 16 6 0 4.28 21.94 70.70 o 18 6 0 117.75 86.08 76.32 o 20 6 0 96.95 103.40 74.03 o 22 6 0 16.06 15.18 74.70 o 24 6 0 84.92 193.15 92.49 o 26 6 0 839.61 1038.91 166.19 o 28 6 0 425.58 669.54 124.31 o 30 6 0 154.45 225.85 155.59 o 32 6 0 16.57 -134.35 228.39 o 1 7 0 143.14 232.38 105.38 o 3 7 0 128.85 87.94 67.82 o 5 7 0 699.34 868.59 133.29 o 7 7 0 814.01 909.77 84.18 o 9 7 0 27.88 -36.70 36.70 o 11 7 0 1051.07 1059.58 88.69 o 13 7 0 1087.15 1060.28 85.05 o 15 7 0 2794.63 2773.16 87.02 o 17 7 0 4.82 -16.07 65.25 o 19 7 0 38.62 12.26 69.88 o 21 7 0 0.11 -42.63 42.63 o 23 7 0 33.98 187.85 107.20 o 25 7 0 236.71 340.68 146.98 o 27 7 0 756.22 706.67 147.88 o 29 7 0 80.58 148.10 213.17 o 0 8 0 384.43 636.31 180.96 o 2 8 0 77.97 157.62 87.17 o 4 8 0 291.84 346.03 98.72 o 6 8 0 90.56 20.97 64.06 o 8 8 0 232.16 167.29 87.09 o 10 8 0 77.50 60.25 146.30 o 12 8 0 1817.86 1672.41 97.97 o 14 8 0 1132.64 1181.68 157.58 o 16 8 0 303.90 293.64 118.42 o 18 8 0 60.36 98.86 116.15 o 20 8 0 0.73 -107.49 164.59 o 22 8 0 35.74 54.47 151.91 o 24 8 0 40.46 -49.09 131.31 o 26 8 0 60.03 -56.12 101.24 o 1 9 0 111.95 381.03 113.61 o 3 9 0 742.90 752.86 114.55 o 5 9 0 19.04 -1.23 64.37 o 7 9 0 10.21 -66.48 66.48 o 9 9 0 0.92 -77.80 77.80 o 11 9 0 6.29 -88.92 110.03 o 13 9 0 0.14 18.14 172.52 o 15 9 0 246.49 128.93 131.55 o 17 9 0 18.38 -123.06 123.06 o 19 9 0 13.11 29.04 66.65 o 21 9 0 1.12 139.68 225.88 o 23 9 0 9.11 273.45 173.57 o 0 10 0 181.18 443.59 160.65 o 2 10 0 4.00 173.55 100.22 o 4 10 0 147.07 43.75 171.22 o 6 10 0 5.98 -81.33 97.54 o 8 10 0 24.21 5.48 138.06 o 10 10 0 412.31 635.59 131.24 o 12 10 0 88.73 40.88 239.30 o 14 10 0 36.73 385.57 176.98 o 16 10 0 90.43 236.62 196.66 o 18 10 0 47.75 -154.31 164.64 o 20 10 0 12.95 199.37 171.76 o 1 11 0 26.10 228.52 157.52 o 3 11 0 173.09 278.41 153.11 o 5 11 0 0.29 -10.52 210.73 o 7 11 0 40.61 309.12 161.22 o 9 11 0 189.71 85.28 139.92 o 11 11 0 206.17 -165.93 165.93 o 13 11 0 46.57 -53.71 226.68 o 15 11 0 90.20 -181.68 274.56 o 0 12 0 2.18 -215.60 215.60 o 2 12 0 5.73 454.36 173.39 o 4 12 0 22.37 234.94 199.07 o 6 12 0 1.87 364.87 192.80 o -37 1 1 60.80 216.98 116.99 o -35 1 1 3.83 319.91 132.20 o -33 1 1 0.01 -50.81 50.81 o -31 1 1 4.38 54.56 73.93 o -29 1 1 1582.31 1731.55 83.95 o -27 1 1 79.01 53.06 55.75 o -25 1 1 5400.95 5304.73 95.55 o -23 1 1 80.19 56.74 28.30 o -21 1 1 444.53 484.85 41.87 o -19 1 1 1252.31 1204.97 39.80 o -17 1 1 3175.29 2718.50 33.77 o -15 1 1 31.12 30.52 12.46 o -13 1 1 1543.93 1629.07 40.75 o -11 1 1 742.97 660.30 23.44 o -9 1 1 1650.50 1761.64 59.44 o -7 1 1 11454.95 10164.20 257.77 o -5 1 1 26699.90 26538.43 112.02 o -3 1 1 1952.72 1862.55 31.16 o -1 1 1 3086.53 3078.89 95.60 o 1 1 1 27389.21 26306.41 187.22 o 3 1 1 25706.19 25660.06 196.58 o 5 1 1 12889.81 12296.99 261.31 o 7 1 1 526.03 608.11 19.17 o 9 1 1 2236.95 2281.81 23.44 o 11 1 1 5339.89 5746.91 43.39 o 13 1 1 21432.48 23187.63 213.02 o 15 1 1 379.07 420.44 28.48 o 17 1 1 247.82 230.51 36.70 o 19 1 1 561.26 601.82 41.09 o 21 1 1 138.07 112.21 60.02 o 23 1 1 23.55 -37.15 37.15 o 25 1 1 32.96 -23.84 57.89 o 27 1 1 5921.88 5854.11 103.26 o 29 1 1 148.24 65.48 66.99 o 31 1 1 0.03 -73.62 73.62 o 33 1 1 2.04 54.90 119.98 o 35 1 1 104.02 114.95 143.81 o -36 2 1 8.22 261.81 224.26 o -34 2 1 43.55 -0.80 55.14 o -32 2 1 0.29 81.12 68.05 o -30 2 1 24.43 -35.45 35.45 o -28 2 1 2474.28 2579.21 87.37 o -26 2 1 3807.60 3765.74 91.74 o -24 2 1 0.01 4.67 29.59 o -22 2 1 295.98 259.66 48.15 o -20 2 1 404.92 356.93 41.91 o -18 2 1 37.03 35.78 39.52 o -16 2 1 1467.86 1610.72 35.77 o -14 2 1 1453.25 1461.79 68.31 o -12 2 1 729.29 747.01 25.04 o -10 2 1 3475.92 3018.51 42.50 o -8 2 1 1653.00 1367.88 26.22 o -6 2 1 109.65 59.76 30.24 o -4 2 1 1590.60 1480.03 37.97 o -2 2 1 28553.50 27962.75 131.50 o 0 2 1 19748.29 19755.31 195.73 o 2 2 1 360.60 311.26 91.90 o 4 2 1 4517.54 5033.57 190.97 o 6 2 1 612.30 659.95 24.48 o 8 2 1 116.66 167.85 21.86 o 10 2 1 70.11 69.56 23.14 o 12 2 1 322.62 276.62 23.78 o 14 2 1 2854.60 3121.77 78.55 o 16 2 1 6.00 8.10 13.07 o 18 2 1 706.57 794.38 39.59 o 20 2 1 730.30 834.03 48.37 o 22 2 1 18.24 15.41 34.41 o 24 2 1 166.70 121.11 50.28 o 26 2 1 339.57 325.59 83.82 o 28 2 1 1033.29 1058.05 97.49 o 30 2 1 35.58 184.05 121.49 o 32 2 1 89.74 -44.92 54.21 o 34 2 1 18.42 45.74 123.74 o -35 3 1 11.57 -146.78 170.60 o -33 3 1 47.84 299.18 151.61 o -31 3 1 0.10 -58.96 66.12 o -29 3 1 350.78 385.20 79.81 o -27 3 1 1793.29 1652.16 74.11 o -25 3 1 8.89 11.36 57.82 o -23 3 1 157.16 26.36 66.63 o -21 3 1 28.94 -19.94 19.94 o -19 3 1 22.21 -33.08 33.08 o -17 3 1 1186.15 1176.69 42.82 o -15 3 1 9347.89 9791.31 157.43 o -13 3 1 18573.24 19622.87 108.19 o -11 3 1 11229.61 11416.32 83.32 o -9 3 1 15379.02 15213.05 79.70 o -7 3 1 7138.23 6839.97 55.96 o -5 3 1 3386.69 3190.70 51.56 o -3 3 1 70.50 23.42 16.02 o -1 3 1 3414.35 3197.63 45.21 o 1 3 1 104922.17 104127.62 714.33 o 3 3 1 2458.45 2492.30 45.35 o 5 3 1 9.97 -19.98 19.98 o 7 3 1 1922.97 1748.96 35.70 o 9 3 1 2371.28 2242.27 31.94 o 11 3 1 8223.88 8225.64 67.07 o 13 3 1 21043.68 21053.94 377.55 o 15 3 1 1630.12 1690.60 46.59 o 17 3 1 358.08 461.84 38.66 o 19 3 1 477.29 530.25 58.56 o 21 3 1 863.21 888.23 71.23 o 23 3 1 7.62 112.20 79.46 o 25 3 1 66.99 37.82 98.96 o 27 3 1 54.09 -0.53 90.51 o 29 3 1 1.52 109.74 126.92 o 31 3 1 2.56 -114.60 114.60 o 33 3 1 0.51 -77.94 104.86 o -34 4 1 55.91 143.67 191.64 o -32 4 1 12.31 122.88 177.44 o -30 4 1 20.51 -64.64 64.64 o -28 4 1 318.39 282.80 119.72 o -26 4 1 61.53 201.54 82.01 o -24 4 1 4.47 -2.47 41.50 o -22 4 1 5.55 1.19 47.64 o -20 4 1 67.87 41.20 44.60 o -18 4 1 1315.11 1291.45 59.44 o -16 4 1 142.10 25.43 54.98 o -14 4 1 490.58 439.44 38.30 o -12 4 1 675.75 814.51 40.26 o -10 4 1 277.34 345.05 34.55 o -8 4 1 798.44 699.38 47.47 o -6 4 1 2629.23 2337.72 52.58 o -4 4 1 459.24 461.41 42.55 o -2 4 1 1247.02 1189.64 43.77 o 0 4 1 745.75 819.89 46.04 o 2 4 1 1124.26 1127.42 49.86 o 4 4 1 628.85 609.15 40.14 o 6 4 1 2885.99 2946.56 53.91 o 8 4 1 1661.28 1607.37 54.56 o 10 4 1 350.39 301.36 26.77 o 12 4 1 159.39 187.28 39.33 o 14 4 1 796.61 780.46 42.07 o 16 4 1 811.47 983.33 46.36 o 18 4 1 166.40 265.53 54.35 o 20 4 1 54.96 30.22 50.02 o 22 4 1 3.19 -3.65 35.90 o 24 4 1 14.14 222.40 91.82 o 26 4 1 1676.20 1706.60 105.88 o 28 4 1 347.53 506.90 139.47 o 30 4 1 0.24 -58.26 58.26 o 32 4 1 61.86 219.96 145.89 o 34 4 1 21.59 -90.22 184.72 o -33 5 1 1.57 -54.54 106.78 o -31 5 1 8.52 109.12 131.72 o -29 5 1 508.09 780.93 116.59 o -27 5 1 1821.91 1967.27 106.05 o -25 5 1 25.75 55.67 59.05 o -23 5 1 766.57 753.15 75.53 o -21 5 1 0.01 -44.08 46.96 o -19 5 1 698.54 752.34 67.74 o -17 5 1 1216.06 1092.57 63.04 o -15 5 1 15.83 8.00 54.36 o -13 5 1 389.76 381.76 61.19 o -11 5 1 913.64 940.36 65.57 o -9 5 1 741.46 827.92 79.83 o -7 5 1 67.95 79.16 50.47 o -5 5 1 77.29 68.70 43.82 o -3 5 1 96.40 135.84 40.99 o -1 5 1 33.04 38.11 46.78 o 1 5 1 8581.62 9266.14 141.24 o 3 5 1 3569.94 3753.00 64.87 o 5 5 1 0.00 -20.51 34.55 o 7 5 1 1377.55 1397.12 57.07 o 9 5 1 171.45 118.17 42.23 o 11 5 1 54.43 -8.99 35.59 o 13 5 1 2328.00 2181.81 54.33 o 15 5 1 82.58 145.77 53.25 o 17 5 1 79.15 105.87 60.36 o 19 5 1 264.68 133.02 68.61 o 21 5 1 438.17 388.64 74.65 o 23 5 1 4.03 7.49 74.03 o 25 5 1 87.85 311.64 108.03 o 27 5 1 29.92 92.81 84.44 o 29 5 1 563.78 772.33 157.18 o 31 5 1 3.77 -137.97 137.97 o -32 6 1 34.90 -80.30 80.30 o -30 6 1 2.28 -28.27 104.08 o -28 6 1 0.02 -30.24 108.09 o -26 6 1 125.52 82.16 89.57 o -24 6 1 1.60 -14.65 60.63 o -22 6 1 0.16 5.44 44.69 o -20 6 1 8.52 66.04 94.67 o -18 6 1 8.72 107.39 85.39 o -16 6 1 471.29 449.23 67.22 o -14 6 1 1793.16 1715.74 87.13 o -12 6 1 577.57 559.76 73.78 o -10 6 1 138.32 44.87 131.43 o -8 6 1 255.26 374.59 68.06 o -6 6 1 182.68 211.33 68.93 o -4 6 1 29.20 59.70 59.94 o -2 6 1 1469.01 1347.79 64.90 o 0 6 1 4617.14 4593.01 214.10 o 2 6 1 837.42 703.62 134.75 o 4 6 1 1139.01 1125.71 73.23 o 6 6 1 2028.97 2120.61 65.76 o 8 6 1 1054.60 1067.84 57.95 o 10 6 1 113.42 85.78 44.87 o 12 6 1 1107.35 1001.48 57.69 o 14 6 1 836.68 760.13 74.20 o 16 6 1 1.25 -33.83 52.09 o 18 6 1 39.28 184.97 73.96 o 20 6 1 2.69 7.62 63.28 o 22 6 1 67.44 166.01 118.54 o 24 6 1 128.77 161.95 125.84 o 26 6 1 295.54 236.55 137.84 o 28 6 1 17.16 17.94 38.53 o 30 6 1 414.63 565.03 266.27 o -31 7 1 69.20 273.76 235.04 o -29 7 1 3.15 -7.90 122.52 o -27 7 1 76.45 -103.32 103.32 o -25 7 1 6.83 77.55 107.88 o -23 7 1 18.69 -7.22 99.14 o -21 7 1 27.85 204.86 102.03 o -19 7 1 7.73 60.55 52.09 o -17 7 1 109.03 172.86 81.63 o -15 7 1 614.65 677.81 95.80 o -13 7 1 2842.25 2881.69 105.19 o -11 7 1 280.14 186.51 84.19 o -9 7 1 280.06 271.50 107.78 o -7 7 1 86.66 -26.79 33.16 o -5 7 1 754.80 710.66 64.54 o -3 7 1 719.90 756.26 66.97 o -1 7 1 142.86 175.89 98.89 o 1 7 1 672.80 797.22 97.99 o 3 7 1 6.44 -66.57 91.25 o 5 7 1 2.60 -57.04 95.02 o 7 7 1 52.58 4.59 30.78 o 9 7 1 60.67 -14.42 49.84 o 11 7 1 0.23 -55.55 55.55 o 13 7 1 4215.51 4270.28 119.99 o 15 7 1 1062.33 989.66 96.58 o 17 7 1 89.91 120.62 103.97 o 19 7 1 321.11 158.85 134.50 o 21 7 1 40.89 -82.02 107.32 o 23 7 1 0.18 -20.56 198.70 o 25 7 1 10.53 -169.88 181.51 o 27 7 1 262.80 126.94 192.53 o 29 7 1 376.52 130.26 406.50 o -28 8 1 1.22 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