#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:40:12 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180797 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/28/2012845.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_2012845_Fobs loop_ _publ_author_name 'Schulz Lang, Ernesto' 'Burrow, Robert Alan' 'Silveira, Edson Tarabal' _publ_section_title ; Bis(1-naphthyl) ditelluride ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o397 _journal_page_last o398 _journal_volume 58 _journal_year 2002 _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 116.839 _cell_angle_gamma 90.000 _cell_length_a 16.6748 _cell_length_b 7.8710 _cell_length_c 14.3385 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.7562 _cod_data_source_file ta1375Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RC13615s in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 608.42 _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 2 0 0 64547.21 67995.98 1903.45 o 4 0 0 70857.80 73494.30 1075.21 o 6 0 0 17280.35 18750.72 553.91 o 8 0 0 1163.96 1079.79 102.39 o 10 0 0 9783.30 10409.36 244.92 o 12 0 0 9647.75 9223.55 249.70 o 16 0 0 4029.54 3982.50 195.66 o 18 0 0 2431.98 2269.00 167.61 o 1 1 0 97347.83 91952.36 2438.43 o 3 1 0 61578.54 65129.65 390.67 o 5 1 0 12344.57 12723.93 234.92 o 7 1 0 4509.71 4909.55 83.27 o 9 1 0 3556.83 3601.35 51.50 o 11 1 0 7158.86 7055.36 232.37 o 13 1 0 7939.84 7740.86 272.51 o 15 1 0 4451.57 4321.82 197.03 o 17 1 0 1630.14 1655.11 96.83 o 19 1 0 610.63 582.72 70.77 o 0 2 0 16710.14 16701.28 142.14 o 2 2 0 10941.91 10332.25 255.45 o 4 2 0 245.69 188.98 26.37 o 6 2 0 336.12 322.10 17.44 o 8 2 0 670.64 647.96 26.28 o 10 2 0 1554.34 1575.16 54.25 o 12 2 0 2198.99 2141.13 89.95 o 14 2 0 622.83 693.47 62.16 o 16 2 0 411.97 449.97 64.19 o 18 2 0 162.40 153.33 51.76 o 1 3 0 3219.29 3663.44 91.54 o 3 3 0 926.67 1081.18 86.26 o 5 3 0 3326.67 3700.06 49.87 o 7 3 0 40.84 68.81 17.89 o 9 3 0 10.56 22.79 23.61 o 11 3 0 242.26 246.46 28.32 o 13 3 0 819.63 786.29 63.92 o 15 3 0 14.80 23.03 56.55 o 17 3 0 131.53 129.51 50.79 o 0 4 0 40361.13 39985.06 628.48 o 2 4 0 17550.96 17015.52 128.84 o 4 4 0 8783.65 8669.83 81.85 o 6 4 0 1132.42 1028.19 33.05 o 8 4 0 60.67 38.84 18.20 o 10 4 0 2785.87 2727.40 68.53 o 12 4 0 816.14 847.17 50.39 o 14 4 0 1797.50 1821.49 92.05 o 16 4 0 1298.09 1213.17 84.66 o 18 4 0 368.83 453.12 92.81 o 1 5 0 32872.25 32066.18 244.15 o 3 5 0 19390.50 19134.10 153.37 o 5 5 0 9118.04 8857.21 167.89 o 7 5 0 676.22 651.33 32.32 o 9 5 0 630.25 668.54 38.79 o 11 5 0 3338.52 3318.99 110.99 o 13 5 0 3507.84 3407.53 221.43 o 15 5 0 2601.17 2454.17 157.35 o 17 5 0 994.65 1038.95 116.76 o 0 6 0 20332.17 18919.48 517.88 o 2 6 0 18509.86 17218.54 412.56 o 4 6 0 3956.52 3694.61 73.19 o 6 6 0 1195.09 1080.54 46.08 o 8 6 0 123.89 109.41 31.91 o 10 6 0 1950.68 1966.03 74.96 o 12 6 0 1826.40 1966.07 96.84 o 14 6 0 1650.09 1876.54 145.03 o 16 6 0 882.85 969.86 123.83 o 1 7 0 3506.42 3389.57 92.13 o 3 7 0 165.50 134.38 33.48 o 5 7 0 659.30 562.48 71.08 o 7 7 0 0.74 8.27 36.59 o 9 7 0 529.94 564.73 58.04 o 11 7 0 733.27 678.42 90.30 o 13 7 0 595.94 779.44 103.30 o 0 8 0 118.94 99.43 56.10 o 2 8 0 19.46 27.12 36.74 o 4 8 0 145.82 117.52 34.62 o 6 8 0 108.25 125.63 35.80 o 8 8 0 66.55 100.31 45.30 o 12 8 0 122.50 137.74 67.73 o 1 9 0 492.73 527.44 61.43 o 3 9 0 507.42 549.86 61.65 o 5 9 0 468.37 388.02 45.82 o 7 9 0 40.00 174.22 78.90 o 9 9 0 0.04 30.10 58.83 o 0 10 0 1294.11 1256.96 127.70 o 2 10 0 696.22 862.29 76.18 o 4 10 0 337.14 432.68 61.44 o -19 1 1 117.66 84.69 54.16 o -17 1 1 1028.64 1081.30 80.45 o -15 1 1 2170.26 2118.90 101.59 o -13 1 1 3955.30 3801.82 119.16 o -11 1 1 5411.67 5186.91 90.10 o -9 1 1 5523.86 5558.20 134.05 o -7 1 1 3634.96 3713.78 89.26 o -5 1 1 11.61 21.14 13.61 o -3 1 1 226.27 278.14 13.89 o -1 1 1 3924.00 4237.04 75.29 o 1 1 1 49645.51 53090.59 662.08 o 3 1 1 40048.35 43543.59 719.54 o 5 1 1 17846.69 19029.24 183.63 o 7 1 1 13732.06 15212.85 197.28 o 9 1 1 444.28 503.59 32.82 o 13 1 1 1453.01 1430.23 90.42 o 15 1 1 667.32 659.20 63.77 o 17 1 1 696.09 684.12 104.21 o -18 2 1 845.26 847.26 76.71 o -16 2 1 3963.85 3784.02 134.37 o -14 2 1 4076.36 4016.63 143.10 o -12 2 1 14558.13 15697.20 666.56 o -10 2 1 14323.30 14523.87 161.69 o -8 2 1 7816.41 8095.34 140.21 o -6 2 1 330.92 319.84 17.68 o -4 2 1 4109.09 4273.71 65.04 o -2 2 1 56454.03 58690.86 963.32 o 0 2 1 72778.80 72544.80 695.03 o 2 2 1 67783.33 66540.54 313.55 o 4 2 1 74649.13 75108.11 525.68 o 6 2 1 26775.92 27304.59 651.13 o 8 2 1 5278.90 5406.23 62.65 o 10 2 1 1170.15 1298.75 80.10 o 12 2 1 1755.53 1695.15 82.32 o 14 2 1 4146.06 3991.46 132.52 o 16 2 1 2619.86 2505.02 167.38 o 18 2 1 1543.67 1535.93 99.81 o -19 3 1 185.68 86.20 80.73 o -17 3 1 1563.74 1413.66 154.04 o -15 3 1 5763.43 5492.65 207.17 o -13 3 1 4866.52 4755.19 288.70 o -11 3 1 11451.62 11208.81 391.49 o -9 3 1 10166.64 10174.34 284.56 o -7 3 1 726.77 644.07 25.18 o -5 3 1 988.49 994.49 30.15 o -3 3 1 6184.26 5663.82 86.61 o -1 3 1 44732.07 44513.10 568.90 o 1 3 1 72002.41 68950.51 988.94 o 3 3 1 98808.60 95899.63 1971.10 o 5 3 1 35982.63 33801.14 522.31 o 7 3 1 11016.05 10664.04 282.90 o 9 3 1 1640.13 1546.97 47.37 o 11 3 1 1140.23 1093.70 52.63 o 13 3 1 5009.49 4751.59 139.35 o 15 3 1 2713.36 2633.73 113.44 o 17 3 1 2165.17 2042.54 109.50 o -18 4 1 119.14 112.54 52.80 o -16 4 1 828.32 828.09 72.22 o -14 4 1 2179.57 2236.19 100.54 o -12 4 1 2813.30 2892.18 150.73 o -10 4 1 9144.15 8875.24 350.90 o -8 4 1 4767.90 4966.37 69.01 o -6 4 1 86.15 82.85 18.84 o -4 4 1 95.16 46.76 16.26 o -2 4 1 10848.57 10257.59 90.29 o 0 4 1 13959.74 12834.76 309.05 o 2 4 1 25853.26 24524.86 331.12 o 4 4 1 16863.21 16328.61 116.51 o 6 4 1 4740.50 4366.53 61.75 o 8 4 1 1597.14 1545.27 74.09 o 10 4 1 138.90 122.49 25.68 o 12 4 1 1968.90 1840.52 79.55 o 14 4 1 1352.46 1448.98 85.29 o 16 4 1 1093.57 1107.83 85.63 o -17 5 1 4.18 59.29 71.38 o -15 5 1 22.61 99.88 65.45 o -13 5 1 161.24 189.61 53.36 o -11 5 1 937.18 1002.42 53.95 o -9 5 1 1115.07 1163.67 40.01 o -7 5 1 719.88 696.08 31.28 o -5 5 1 239.95 225.30 22.86 o -3 5 1 9.92 5.23 29.21 o -1 5 1 84.89 67.34 23.75 o 1 5 1 1019.61 929.92 76.35 o 3 5 1 712.79 622.58 34.49 o 5 5 1 273.54 274.46 25.23 o 7 5 1 56.88 42.44 21.98 o 9 5 1 0.58 13.31 31.44 o 11 5 1 317.20 311.19 49.80 o 13 5 1 196.62 148.21 45.02 o 15 5 1 234.08 307.72 54.33 o -16 6 1 288.10 353.46 96.92 o -14 6 1 235.59 279.82 58.08 o -12 6 1 478.85 489.06 59.64 o -10 6 1 361.88 343.44 40.24 o -8 6 1 1.45 14.46 24.78 o -6 6 1 3.39 48.56 39.50 o -4 6 1 9.19 20.89 34.05 o -2 6 1 4753.33 4540.48 106.10 o 0 6 1 785.57 776.20 47.80 o 2 6 1 1171.49 1114.07 53.67 o 4 6 1 3459.22 3315.99 69.53 o 6 6 1 1922.92 1871.84 50.04 o 8 6 1 419.99 382.09 34.39 o 10 6 1 757.23 704.62 52.08 o 12 6 1 5.09 17.33 49.71 o 14 6 1 0.19 106.04 74.57 o -15 7 1 996.38 966.89 124.51 o -13 7 1 747.62 805.07 84.60 o -11 7 1 1376.73 1443.23 88.54 o -9 7 1 573.83 644.18 50.96 o -7 7 1 197.67 220.73 35.97 o -5 7 1 9.33 91.44 61.57 o -3 7 1 284.00 339.22 80.81 o -1 7 1 4121.85 3976.54 123.74 o 1 7 1 3791.57 3686.89 96.48 o 3 7 1 8166.00 8302.24 170.93 o 5 7 1 5109.02 4860.60 110.55 o 7 7 1 1700.64 1676.68 89.44 o 9 7 1 606.25 498.09 56.84 o 11 7 1 17.10 57.24 56.33 o -12 8 1 895.97 909.65 106.95 o -10 8 1 1213.79 1219.79 122.91 o -8 8 1 487.50 514.44 63.25 o -6 8 1 43.63 62.65 32.66 o -4 8 1 472.81 416.36 43.84 o -2 8 1 2317.25 2221.51 99.44 o 0 8 1 3502.07 3486.17 101.11 o 2 8 1 4321.19 4242.42 111.01 o 4 8 1 2746.71 2714.76 110.70 o 6 8 1 1931.79 1875.28 98.42 o 8 8 1 343.75 366.05 55.79 o -9 9 1 273.18 311.96 82.78 o -7 9 1 88.21 90.66 46.94 o -5 9 1 7.60 29.88 40.63 o -3 9 1 200.86 193.83 47.72 o -1 9 1 644.72 633.44 63.44 o 1 9 1 1545.13 1564.33 91.90 o 3 9 1 1273.86 1380.57 72.48 o 5 9 1 1177.35 1270.92 88.71 o 7 9 1 87.19 106.30 50.68 o -4 10 1 3.39 55.83 52.11 o -2 10 1 4.60 42.64 64.76 o 0 10 1 137.99 196.46 50.36 o 2 10 1 141.27 225.75 69.78 o 4 10 1 59.33 120.86 80.50 o -20 0 2 101.59 54.27 66.13 o -16 0 2 2353.63 2275.84 148.23 o -14 0 2 8577.69 8136.71 245.14 o -12 0 2 28196.62 28518.02 258.59 o -10 0 2 16338.57 15241.56 168.15 o -8 0 2 39729.14 41008.81 570.33 o -6 0 2 14611.49 14213.00 157.12 o -4 0 2 13349.65 15318.63 338.75 o -2 0 2 7072.97 7355.51 205.69 o 0 0 2 4924.38 5387.91 70.46 o 2 0 2 68693.20 72580.06 492.00 o 4 0 2 94978.98 99159.23 1790.23 o 6 0 2 25288.92 24688.09 201.47 o 8 0 2 32362.40 33977.56 435.10 o 10 0 2 4809.65 4974.47 182.66 o 14 0 2 897.74 897.79 99.88 o 16 0 2 1822.58 1682.03 138.65 o 18 0 2 1361.43 1540.64 144.58 o -19 1 2 22.74 43.96 44.76 o -17 1 2 762.44 765.10 70.32 o -15 1 2 3323.60 3251.79 117.15 o -13 1 2 8760.26 8144.65 165.83 o -11 1 2 17119.06 17424.21 150.39 o -9 1 2 23181.43 23070.90 298.21 o -7 1 2 21592.51 21094.41 542.83 o -5 1 2 20232.37 20491.16 195.71 o -3 1 2 20603.35 22550.16 315.13 o -1 1 2 973.69 1033.49 19.88 o 1 1 2 74919.61 77379.49 916.83 o 3 1 2 65061.00 67187.70 1249.10 o 5 1 2 41851.26 43197.93 233.01 o 7 1 2 20129.28 20317.88 159.05 o 9 1 2 6550.93 6793.92 141.10 o 11 1 2 1147.79 1183.47 71.42 o 15 1 2 1273.27 1306.09 90.87 o 17 1 2 923.81 956.16 82.47 o -20 2 2 54.40 30.79 71.15 o -18 2 2 2.58 6.39 66.82 o -16 2 2 53.48 34.77 42.85 o -14 2 2 2341.07 2402.63 99.09 o -12 2 2 2175.15 2156.94 104.01 o -10 2 2 5083.21 5189.60 139.67 o -8 2 2 9139.69 9762.50 242.96 o -6 2 2 1161.02 1109.54 23.30 o -4 2 2 518.87 528.77 18.12 o -2 2 2 832.54 858.50 24.62 o 0 2 2 4797.04 4671.11 113.42 o 2 2 2 5025.90 4924.27 51.88 o 4 2 2 17326.85 17401.23 206.41 o 6 2 2 7254.53 6763.16 152.90 o 8 2 2 1805.88 1785.47 54.54 o 10 2 2 2131.58 2017.47 101.82 o 12 2 2 104.10 111.90 49.03 o 14 2 2 93.13 133.93 44.50 o 16 2 2 329.99 305.46 54.41 o 18 2 2 225.67 221.20 82.55 o -19 3 2 64.69 16.89 49.25 o -17 3 2 446.84 418.22 63.85 o -15 3 2 166.87 136.57 49.37 o -13 3 2 913.45 926.66 52.46 o -11 3 2 645.51 620.09 30.03 o -9 3 2 1184.61 1180.57 39.77 o -7 3 2 222.92 244.53 19.97 o -5 3 2 1555.92 1597.96 34.41 o -3 3 2 1342.88 1470.83 25.91 o -1 3 2 30.68 58.05 21.10 o 1 3 2 6378.47 6567.93 156.96 o 3 3 2 7.83 489.49 242.71 o 5 3 2 3587.26 3522.10 80.06 o 7 3 2 1048.04 1022.40 38.65 o 9 3 2 1110.00 1053.07 58.46 o 11 3 2 161.10 146.07 31.82 o 13 3 2 267.17 221.84 36.49 o 15 3 2 14.07 8.89 61.34 o -18 4 2 182.73 141.39 70.69 o -16 4 2 1343.38 1215.82 81.59 o -14 4 2 3502.47 3289.51 240.15 o -12 4 2 8196.47 8296.25 302.54 o -10 4 2 6667.45 6988.97 85.51 o -8 4 2 6285.88 6678.93 78.87 o -6 4 2 4088.37 4207.44 71.34 o -4 4 2 933.85 989.25 26.76 o -2 4 2 2168.45 2205.30 58.38 o 0 4 2 2410.19 2251.32 44.20 o 2 4 2 19999.98 19230.99 154.90 o 4 4 2 16896.83 16576.54 156.00 o 6 4 2 10638.47 10577.73 175.45 o 8 4 2 10863.15 10637.04 281.88 o 10 4 2 2576.96 2347.10 62.64 o 12 4 2 374.93 359.63 39.79 o 14 4 2 11.73 13.68 61.11 o 16 4 2 157.90 153.02 76.85 o -17 5 2 428.19 474.55 101.48 o -15 5 2 1603.01 1565.04 135.46 o -13 5 2 5074.44 5486.51 252.78 o -11 5 2 5929.87 6110.74 206.03 o -9 5 2 9662.87 10140.78 122.30 o -7 5 2 6671.14 6698.20 81.36 o -5 5 2 1708.66 1726.05 43.69 o -3 5 2 21.56 84.23 26.76 o -1 5 2 8641.36 8180.31 158.44 o 1 5 2 13514.34 13412.07 249.92 o 3 5 2 19400.37 18133.51 522.95 o 5 5 2 17754.30 16947.85 247.80 o 7 5 2 6191.86 6131.82 113.59 o 9 5 2 4605.15 4334.77 137.72 o 11 5 2 423.31 421.43 40.59 o 13 5 2 0.23 13.48 43.07 o 15 5 2 198.26 200.90 52.44 o -16 6 2 226.89 165.56 85.29 o -14 6 2 1582.81 1803.99 100.95 o -12 6 2 3040.78 3189.44 121.40 o -10 6 2 4911.10 5183.29 144.31 o -8 6 2 4157.64 4397.43 90.55 o -6 6 2 2748.14 2820.86 68.47 o -4 6 2 35.42 73.69 28.38 o -2 6 2 990.62 935.37 51.14 o 0 6 2 1850.66 1799.27 65.95 o 2 6 2 9446.04 9122.09 139.57 o 4 6 2 8564.25 8116.59 119.22 o 6 6 2 6442.83 6403.24 119.80 o 8 6 2 2640.60 2712.44 84.43 o 10 6 2 712.35 659.83 42.85 o 12 6 2 7.66 24.97 44.56 o 14 6 2 295.99 357.80 85.06 o -15 7 2 65.06 97.22 56.72 o -13 7 2 467.69 561.00 66.06 o -11 7 2 757.77 938.30 75.07 o -9 7 2 978.37 1108.06 59.62 o -7 7 2 3049.02 3069.19 77.05 o -5 7 2 221.45 199.50 29.44 o -3 7 2 3.74 17.56 47.66 o -1 7 2 249.80 254.66 37.31 o 1 7 2 1045.60 1075.18 66.43 o 3 7 2 4159.78 3999.34 182.06 o 5 7 2 1157.02 1123.72 58.78 o 7 7 2 620.17 639.90 61.03 o 9 7 2 220.81 225.53 67.96 o 11 7 2 0.07 7.53 52.45 o -12 8 2 13.01 21.89 65.90 o -10 8 2 45.18 82.55 57.47 o -8 8 2 67.47 43.83 40.20 o -6 8 2 247.93 231.69 38.57 o -4 8 2 39.36 38.54 36.82 o -2 8 2 14.65 65.73 36.99 o 0 8 2 1.49 7.93 30.59 o 2 8 2 40.54 52.73 33.74 o 4 8 2 9.77 45.51 34.14 o 8 8 2 76.65 26.61 44.19 o 10 8 2 126.96 171.49 65.45 o -9 9 2 76.35 93.95 62.03 o -7 9 2 76.16 127.27 46.26 o -5 9 2 54.16 63.75 43.16 o -3 9 2 44.24 22.23 38.59 o -1 9 2 171.81 162.20 48.57 o 1 9 2 567.96 587.42 52.43 o 3 9 2 434.88 449.67 48.36 o 5 9 2 264.45 296.26 57.24 o 7 9 2 565.32 587.05 69.53 o -4 10 2 9.30 41.84 46.06 o -2 10 2 61.76 36.71 59.97 o 0 10 2 138.52 229.37 52.20 o 2 10 2 442.01 577.88 55.73 o 4 10 2 384.66 427.58 92.58 o -19 1 3 24.31 87.09 57.81 o -17 1 3 16.95 37.85 59.29 o -15 1 3 851.54 842.14 65.21 o -13 1 3 2895.39 2800.00 74.77 o -11 1 3 12083.49 12645.88 314.18 o -9 1 3 13933.71 13903.72 382.54 o -7 1 3 20701.62 20935.19 258.31 o -5 1 3 19400.45 19663.31 324.58 o -3 1 3 2049.73 2458.64 63.88 o -1 1 3 3230.12 3479.89 53.26 o 1 1 3 12006.28 12253.81 335.49 o 3 1 3 24156.11 25131.83 344.87 o 5 1 3 15824.44 15907.49 216.52 o 7 1 3 13410.48 13486.61 306.84 o 9 1 3 5783.38 5995.31 139.61 o 11 1 3 2139.50 2057.77 92.39 o 13 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