#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:24:10 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181038 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/18/2211893.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_2211893_Fobs loop_ _publ_author_name 'Kwak, Han' 'Park, Byeong Kwon' 'Kim, Cheal' 'Kim, Sung-Jin' 'Kim, Youngmee' _publ_section_title ; Diaquabis[2,6-bis(1,2,4-triazol-2-yl)pyridine-\kN^4^]trinitratolathanum(III) monohydrate ; _journal_coeditor_code LH2270 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m269 _journal_page_last m271 _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 95.111 _cell_angle_gamma 90.000 _cell_length_a 8.9000 _cell_length_b 13.9649 _cell_length_c 23.6361 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file lh2270Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yk37m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 307.09 _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 48364.23 49274.17 2433.54 o 2 0 0 46477.06 46648.15 2305.95 o 3 0 0 39696.64 40746.33 2018.57 o 4 0 0 22144.81 21974.64 1100.11 o 5 0 0 4171.20 4326.48 241.80 o 6 0 0 1583.01 1492.73 84.32 o 7 0 0 1900.09 1940.40 98.46 o 8 0 0 1903.34 1934.83 173.97 o 10 0 0 423.67 697.04 144.82 o 1 1 0 331.80 299.78 14.20 o 2 1 0 1120.69 1137.18 39.48 o 3 1 0 1077.04 1210.18 44.31 o 4 1 0 14.12 7.67 19.99 o 5 1 0 210.77 207.71 28.60 o 6 1 0 19.97 31.18 30.26 o 7 1 0 59.93 52.61 38.56 o 8 1 0 131.45 174.01 41.02 o 9 1 0 355.81 327.09 76.41 o 10 1 0 638.26 485.37 141.97 o 0 2 0 17418.58 18047.80 647.86 o 1 2 0 4130.59 4277.06 99.82 o 2 2 0 25343.75 25845.27 742.84 o 3 2 0 9831.47 9701.27 348.77 o 4 2 0 26101.23 25855.20 913.40 o 5 2 0 9899.59 10210.66 475.23 o 6 2 0 3912.78 3892.31 161.74 o 7 2 0 2623.73 2555.10 177.02 o 8 2 0 981.86 947.17 81.14 o 9 2 0 1018.93 1114.44 123.70 o 10 2 0 176.23 181.25 134.88 o 1 3 0 8.86 -3.13 10.53 o 2 3 0 71.93 113.33 23.14 o 3 3 0 8322.72 8229.27 244.96 o 4 3 0 2030.21 2015.26 117.87 o 5 3 0 2787.55 2528.03 112.00 o 6 3 0 1229.51 1295.96 108.99 o 7 3 0 5403.37 5300.56 215.25 o 8 3 0 2002.50 2187.11 126.05 o 9 3 0 1243.80 1447.99 170.37 o 10 3 0 848.00 656.28 146.89 o 0 4 0 995.85 1035.49 52.98 o 1 4 0 1681.65 1846.89 58.99 o 2 4 0 3059.31 2920.72 74.79 o 3 4 0 275.26 282.59 32.63 o 4 4 0 325.46 282.86 26.58 o 5 4 0 1611.88 1621.82 64.77 o 6 4 0 694.04 633.29 50.29 o 7 4 0 27.68 -1.12 35.05 o 8 4 0 119.00 135.75 77.53 o 9 4 0 1.19 -13.26 70.17 o 10 4 0 23.40 19.17 91.61 o 1 5 0 5703.61 5583.26 134.65 o 2 5 0 2775.14 2822.46 73.59 o 3 5 0 8854.15 8891.86 209.15 o 4 5 0 483.73 491.98 42.79 o 5 5 0 23.72 18.93 27.67 o 6 5 0 3127.32 3121.60 102.19 o 7 5 0 3493.05 3625.24 136.56 o 8 5 0 1045.67 1108.37 98.78 o 9 5 0 3437.94 3063.55 288.12 o 10 5 0 1970.22 2018.00 187.65 o 0 6 0 15531.36 15861.34 580.06 o 1 6 0 19166.31 19697.33 505.84 o 2 6 0 17398.34 17898.43 411.25 o 3 6 0 12684.25 12108.30 283.07 o 4 6 0 6320.61 6035.23 167.16 o 5 6 0 5273.67 5315.75 152.23 o 6 6 0 71.46 68.37 35.76 o 7 6 0 2396.75 2436.52 136.13 o 8 6 0 3715.15 3843.06 190.22 o 9 6 0 662.63 541.17 95.52 o 10 6 0 106.79 95.21 101.11 o 1 7 0 1534.47 1759.45 112.77 o 2 7 0 208.89 147.33 23.35 o 3 7 0 185.64 173.57 24.49 o 4 7 0 4859.66 4797.92 138.20 o 5 7 0 847.91 783.92 47.08 o 6 7 0 5318.41 5233.30 181.19 o 7 7 0 1169.65 1106.44 94.32 o 8 7 0 867.81 990.44 104.08 o 9 7 0 1028.15 1103.72 116.50 o 0 8 0 24273.52 23617.35 862.09 o 1 8 0 12196.57 11893.60 315.61 o 2 8 0 9528.99 9357.69 251.55 o 3 8 0 11179.74 10729.10 255.25 o 4 8 0 14352.27 14425.30 377.67 o 5 8 0 4070.15 4109.83 148.69 o 6 8 0 4860.93 5065.52 225.91 o 7 8 0 3329.60 3400.49 174.32 o 8 8 0 2634.94 2482.19 153.16 o 9 8 0 717.40 652.34 107.70 o 1 9 0 795.20 974.43 88.82 o 2 9 0 188.43 249.47 36.44 o 3 9 0 1181.18 1246.89 58.15 o 4 9 0 173.18 192.74 40.73 o 5 9 0 710.80 783.10 64.05 o 6 9 0 1176.88 1085.10 98.02 o 7 9 0 61.58 84.40 74.41 o 8 9 0 21.87 -20.92 82.70 o 9 9 0 7.20 -44.29 93.39 o 0 10 0 9495.40 9630.65 370.84 o 1 10 0 16427.39 16347.71 430.87 o 2 10 0 8727.02 8518.36 272.31 o 3 10 0 9625.00 9453.74 301.02 o 4 10 0 4193.26 4193.63 155.93 o 5 10 0 2192.28 2073.29 100.84 o 6 10 0 2593.94 3095.70 168.25 o 7 10 0 883.76 861.32 104.49 o 8 10 0 306.55 381.66 102.54 o 1 11 0 38.50 68.00 63.66 o 2 11 0 2.49 -13.88 47.28 o 3 11 0 1371.23 1242.82 93.60 o 4 11 0 2299.21 2197.58 104.93 o 5 11 0 26.36 35.00 70.90 o 6 11 0 1466.83 1318.37 321.30 o 7 11 0 1429.70 1531.01 274.93 o 8 11 0 1759.48 1855.66 188.39 o 0 12 0 478.53 343.11 92.84 o 1 12 0 1.97 -48.69 51.87 o 2 12 0 159.17 70.67 60.33 o 3 12 0 1201.05 1064.48 97.19 o 4 12 0 376.28 314.17 64.12 o 5 12 0 122.37 146.70 82.12 o 6 12 0 169.73 171.93 90.94 o 7 12 0 22.80 81.46 96.10 o 1 13 0 78.61 57.68 73.00 o 2 13 0 1663.14 1711.26 96.37 o 3 13 0 668.87 727.87 114.41 o 4 13 0 540.69 357.14 89.18 o 5 13 0 752.83 874.26 113.28 o 6 13 0 1547.15 1679.28 153.54 o 7 13 0 1550.00 1674.60 147.54 o 0 14 0 714.13 805.63 129.17 o 1 14 0 620.16 549.56 85.40 o 2 14 0 394.47 160.54 136.50 o 3 14 0 914.35 900.37 104.95 o 4 14 0 1781.77 1770.71 137.02 o 5 14 0 1371.67 1717.16 241.16 o 6 14 0 269.69 76.20 102.52 o 1 15 0 22.82 43.78 81.84 o 2 15 0 48.26 -31.92 82.07 o 3 15 0 18.82 25.14 85.91 o 4 15 0 213.32 67.05 124.15 o 5 15 0 2.69 -11.75 110.71 o 0 16 0 3685.96 3555.01 273.30 o 1 16 0 3963.40 4290.37 357.28 o 2 16 0 3463.37 3567.12 279.90 o 3 16 0 1779.58 1876.60 212.26 o 4 16 0 2424.06 2200.80 222.60 o 1 17 0 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1 10368.64 10819.74 274.02 o 2 2 1 1193.20 1243.94 39.27 o 3 2 1 5565.96 5123.99 191.64 o 4 2 1 14251.40 14661.65 525.43 o 5 2 1 4896.02 4877.21 274.39 o 6 2 1 1049.80 1020.67 67.94 o 7 2 1 3446.90 3723.01 194.39 o 8 2 1 338.65 362.42 66.05 o 9 2 1 56.70 129.21 73.41 o 10 2 1 68.99 80.44 130.74 o -10 3 1 2.63 51.79 133.99 o -9 3 1 171.94 272.62 81.53 o -8 3 1 225.39 204.70 72.84 o -7 3 1 341.82 279.19 67.13 o -6 3 1 882.98 1037.61 84.84 o -5 3 1 110.06 107.78 31.35 o -4 3 1 1788.19 1784.89 59.40 o -3 3 1 0.40 -15.97 15.97 o -2 3 1 55686.84 57343.33 1437.91 o -1 3 1 3703.72 3819.23 91.66 o 0 3 1 3246.12 3059.10 83.83 o 1 3 1 1566.38 1606.19 42.98 o 2 3 1 1603.21 1578.19 48.22 o 3 3 1 7741.28 8128.51 241.89 o 4 3 1 290.11 304.10 28.49 o 5 3 1 605.19 549.07 57.30 o 6 3 1 5671.44 5413.92 215.13 o 7 3 1 3880.88 3986.76 174.43 o 8 3 1 352.99 402.29 67.92 o 9 3 1 145.46 182.73 77.65 o 10 3 1 642.83 709.78 92.26 o -10 4 1 448.76 675.58 165.20 o -9 4 1 4423.58 4576.43 237.86 o -8 4 1 654.78 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6 10 1 1894.19 1974.92 243.82 o 7 10 1 356.08 408.29 94.36 o 8 10 1 221.68 117.77 96.81 o -8 11 1 104.86 153.28 103.00 o -7 11 1 344.08 360.66 95.19 o -6 11 1 246.19 347.51 89.32 o -5 11 1 46.22 43.70 106.33 o -4 11 1 929.45 912.48 80.41 o -3 11 1 29.02 -34.86 49.24 o -2 11 1 7.91 78.33 47.02 o -1 11 1 184.78 135.70 49.80 o 0 11 1 1098.62 1019.30 68.65 o 1 11 1 1254.92 1237.61 75.05 o 2 11 1 262.69 301.13 53.78 o 3 11 1 1227.33 1316.33 79.95 o 4 11 1 224.57 314.08 59.35 o 5 11 1 326.38 467.48 82.14 o 6 11 1 776.15 694.97 99.11 o 7 11 1 297.85 449.68 136.60 o 8 11 1 753.67 1008.90 119.79 o -7 12 1 2149.16 2197.09 157.06 o -6 12 1 2733.04 3166.40 530.41 o -5 12 1 5256.87 5057.58 362.26 o -4 12 1 4349.70 4289.52 229.25 o -3 12 1 8302.96 8903.32 291.41 o -2 12 1 5013.09 5167.75 185.94 o -1 12 1 8048.92 8199.71 268.75 o 0 12 1 9547.07 9573.00 369.73 o 1 12 1 8363.94 7788.61 311.28 o 2 12 1 10828.19 10896.52 347.02 o 3 12 1 4661.45 4496.29 169.36 o 4 12 1 3579.40 3516.03 166.36 o 5 12 1 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