#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:03:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180949 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/29/2202954.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_2202954_Fobs loop_ _publ_author_name 'Akkurt, Mehmet' '\"Ozt\"urk, Sema' 'K\"ok, Tevfik R\?iza' 'Fun, Hoong-Kun' _publ_section_title ; 2,2-Diphenyl-1,3,2-dithiagermole-4,5-dicarbonitrile ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m664 _journal_page_last m665 _journal_volume 59 _journal_year 2003 _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 105.390 _cell_angle_gamma 90.000 _cell_length_a 15.3121 _cell_length_b 14.0064 _cell_length_c 15.7730 _exptl_crystal_F_000 1472.00 _reflns_d_resolution_high 0.7495 _cod_data_source_file wn6173Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' semaa3m in P2(1)/c (10 sec, R.T.)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 335.74 _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 2 0 0 112718.00 98506.60 2429.92 o 3 0 0 9.51 0.82 10.50 o 4 0 0 6644.02 6470.64 131.36 o 5 0 0 1376.86 1425.66 48.94 o 6 0 0 85.87 155.72 26.32 o 7 0 0 194.85 323.20 37.04 o 8 0 0 323.25 504.63 46.71 o 9 0 0 1465.86 1511.56 129.27 o 10 0 0 326.08 434.80 50.31 o 11 0 0 67.29 20.17 92.59 o 12 0 0 2513.11 2678.87 111.17 o 13 0 0 548.87 780.46 113.43 o 14 0 0 21.04 -30.05 74.65 o 15 0 0 1247.97 1363.46 137.35 o 16 0 0 70.98 56.23 90.81 o 17 0 0 590.43 540.02 135.41 o 18 0 0 27.69 -90.16 90.16 o 19 0 0 300.47 363.57 133.79 o 2 1 0 280.19 301.12 13.61 o 3 1 0 1480.65 1514.45 31.39 o 4 1 0 885.00 811.05 21.93 o 5 1 0 11.88 3.74 11.47 o 6 1 0 34586.54 36161.91 527.33 o 8 1 0 8321.43 8714.81 156.60 o 9 1 0 2922.47 2783.91 109.02 o 10 1 0 5175.05 5310.21 110.92 o 11 1 0 272.63 285.75 41.63 o 12 1 0 3340.16 3258.14 97.06 o 13 1 0 85.37 109.61 54.04 o 14 1 0 927.19 1058.25 116.83 o 15 1 0 280.67 292.53 71.75 o 16 1 0 30.10 54.93 64.65 o 17 1 0 252.88 220.01 81.46 o 18 1 0 131.68 69.62 111.01 o 19 1 0 0.02 -61.77 76.80 o 0 2 0 2809.73 2396.31 71.74 o 2 2 0 6898.37 7020.39 154.74 o 3 2 0 776.56 898.24 24.74 o 4 2 0 1097.22 1078.37 29.80 o 5 2 0 1116.43 1090.80 26.62 o 6 2 0 483.01 427.57 25.63 o 7 2 0 10953.73 11046.63 147.85 o 8 2 0 3121.95 3101.75 71.41 o 9 2 0 2997.36 3041.58 67.30 o 10 2 0 82.00 49.00 30.56 o 11 2 0 192.10 167.53 39.46 o 12 2 0 881.08 934.04 72.62 o 13 2 0 1.85 13.20 32.84 o 14 2 0 3.38 -51.98 51.98 o 15 2 0 443.15 552.13 85.67 o 16 2 0 89.25 205.19 78.85 o 17 2 0 854.45 1172.74 114.06 o 18 2 0 2.34 -66.90 66.90 o 19 2 0 579.89 556.82 155.12 o 1 3 0 12636.48 13203.26 228.83 o 2 3 0 10836.61 10523.42 199.71 o 3 3 0 3796.88 3860.55 61.98 o 4 3 0 3691.57 3749.68 63.91 o 5 3 0 5825.78 5902.00 94.21 o 6 3 0 439.32 471.23 27.71 o 7 3 0 8548.15 8969.75 120.53 o 8 3 0 26.26 42.99 17.13 o 9 3 0 3526.01 3427.18 89.78 o 10 3 0 2158.08 2153.78 74.07 o 11 3 0 7060.85 7189.12 154.82 o 12 3 0 620.75 808.73 63.25 o 13 3 0 2184.05 2281.02 88.41 o 14 3 0 26.05 -40.74 40.74 o 15 3 0 30.45 30.07 60.71 o 16 3 0 40.55 30.47 64.33 o 17 3 0 0.35 36.52 99.86 o 18 3 0 102.67 194.55 120.87 o 19 3 0 34.00 200.69 121.19 o 0 4 0 15972.37 16613.38 297.53 o 1 4 0 4216.97 4328.63 65.60 o 2 4 0 10239.57 10895.87 220.68 o 3 4 0 1685.72 1811.41 47.46 o 4 4 0 6395.88 6370.40 97.10 o 5 4 0 1623.25 1611.96 41.00 o 6 4 0 9529.44 9535.13 155.89 o 7 4 0 4990.85 5272.90 95.61 o 8 4 0 3928.63 3864.86 81.83 o 9 4 0 8419.17 8160.92 144.74 o 10 4 0 3089.96 3321.88 82.32 o 11 4 0 4876.55 4922.96 122.51 o 12 4 0 889.04 908.36 79.62 o 13 4 0 824.81 891.45 64.78 o 14 4 0 137.87 227.89 53.76 o 15 4 0 604.62 687.17 88.25 o 16 4 0 82.17 91.13 100.18 o 17 4 0 209.65 204.89 117.31 o 18 4 0 133.18 111.49 114.40 o 19 4 0 341.66 302.81 131.53 o 1 5 0 24778.73 25001.67 315.36 o 2 5 0 2400.58 2396.18 45.69 o 3 5 0 30149.99 31229.44 513.67 o 4 5 0 1711.32 1605.00 38.25 o 5 5 0 4393.99 4133.33 95.72 o 6 5 0 3149.56 3238.20 69.40 o 7 5 0 161.08 142.33 25.33 o 8 5 0 1217.32 1247.84 47.03 o 9 5 0 5.83 -7.70 25.89 o 10 5 0 70.89 62.61 35.87 o 11 5 0 22.75 5.02 33.94 o 12 5 0 225.12 316.13 67.41 o 13 5 0 113.19 -11.35 73.20 o 14 5 0 852.56 1127.78 104.76 o 15 5 0 259.68 221.12 78.37 o 16 5 0 879.33 1220.49 110.73 o 17 5 0 29.07 75.95 109.23 o 18 5 0 689.19 1042.87 176.45 o 0 6 0 17220.09 18582.17 336.77 o 1 6 0 1637.65 1750.74 40.72 o 2 6 0 5569.87 5956.37 91.80 o 3 6 0 2709.73 2842.05 84.43 o 4 6 0 239.50 280.72 20.51 o 5 6 0 1123.13 1208.21 36.85 o 6 6 0 1351.05 1402.12 42.81 o 7 6 0 561.14 654.93 37.24 o 8 6 0 142.58 161.22 29.38 o 9 6 0 602.63 712.62 58.72 o 10 6 0 673.60 882.70 68.21 o 11 6 0 381.09 457.70 59.40 o 12 6 0 1276.65 1226.19 74.60 o 13 6 0 121.04 155.53 67.70 o 14 6 0 3.88 -18.50 60.86 o 15 6 0 1.41 35.40 67.02 o 16 6 0 336.92 261.30 82.70 o 17 6 0 2.77 -69.69 69.69 o 18 6 0 98.17 12.28 118.93 o 1 7 0 25169.50 25472.01 384.77 o 2 7 0 1064.54 1125.74 35.04 o 3 7 0 9448.15 9533.68 138.86 o 5 7 0 6414.59 6543.65 132.03 o 6 7 0 4697.92 4672.11 108.86 o 7 7 0 61.30 63.35 33.41 o 8 7 0 1360.16 1337.85 63.91 o 9 7 0 305.75 383.34 52.14 o 10 7 0 259.25 313.16 53.18 o 11 7 0 16.94 -25.95 42.84 o 12 7 0 1.69 -46.98 46.98 o 13 7 0 86.56 124.30 55.16 o 14 7 0 172.45 88.92 70.79 o 15 7 0 50.65 -38.26 63.59 o 16 7 0 472.34 682.77 104.57 o 17 7 0 0.13 12.79 74.78 o 18 7 0 478.30 344.82 149.95 o 0 8 0 2723.97 2745.50 71.73 o 1 8 0 1663.38 1550.88 41.21 o 2 8 0 6.61 -16.31 16.31 o 3 8 0 3519.42 3469.14 67.47 o 4 8 0 91.64 83.54 27.44 o 5 8 0 2969.64 2797.10 110.20 o 6 8 0 1569.97 1499.42 65.38 o 7 8 0 2173.38 2156.82 76.46 o 8 8 0 3236.44 3013.52 94.47 o 9 8 0 1070.54 1083.82 63.80 o 10 8 0 3057.93 3153.85 104.25 o 11 8 0 1981.00 1896.64 86.42 o 12 8 0 4141.21 4286.59 131.09 o 13 8 0 277.74 310.20 65.65 o 14 8 0 1500.96 1362.91 91.69 o 15 8 0 335.16 338.45 90.98 o 16 8 0 197.59 202.06 86.74 o 17 8 0 124.22 136.83 86.32 o 1 9 0 94.37 108.88 20.41 o 2 9 0 1489.99 1569.27 44.74 o 3 9 0 2359.60 2227.63 58.21 o 4 9 0 734.51 757.20 44.65 o 5 9 0 1242.75 1188.14 58.77 o 6 9 0 15.37 -31.92 31.92 o 7 9 0 1198.20 1237.20 63.19 o 8 9 0 29.47 4.96 37.53 o 9 9 0 482.94 710.77 63.21 o 10 9 0 569.67 702.68 67.85 o 11 9 0 1042.10 1085.03 73.31 o 12 9 0 720.51 865.96 81.67 o 13 9 0 920.56 1091.16 91.14 o 14 9 0 250.93 189.70 66.24 o 15 9 0 225.60 196.13 103.37 o 16 9 0 79.41 51.44 78.27 o 17 9 0 9.73 -25.74 80.37 o 0 10 0 2407.09 2203.39 85.25 o 1 10 0 129.73 148.05 33.49 o 2 10 0 54.66 57.95 28.65 o 3 10 0 1726.90 1546.51 59.28 o 4 10 0 287.69 398.12 50.97 o 5 10 0 3529.15 3474.44 95.78 o 6 10 0 73.51 44.01 33.68 o 7 10 0 169.06 200.39 44.57 o 8 10 0 210.79 173.76 44.65 o 9 10 0 84.13 72.08 44.53 o 10 10 0 866.54 981.84 77.29 o 11 10 0 342.46 331.97 63.54 o 12 10 0 43.32 53.50 55.59 o 13 10 0 320.47 338.37 70.41 o 14 10 0 135.04 144.13 67.68 o 15 10 0 217.98 150.26 69.15 o 16 10 0 1.13 71.28 88.87 o 1 11 0 74.64 106.22 35.58 o 2 11 0 3.18 -7.60 36.57 o 3 11 0 30.60 -43.66 43.66 o 4 11 0 1356.75 1348.11 83.79 o 5 11 0 124.07 60.34 56.23 o 6 11 0 3442.77 3313.32 99.78 o 7 11 0 4.30 4.33 38.82 o 8 11 0 1737.78 1645.65 77.55 o 9 11 0 8.21 -42.83 42.83 o 10 11 0 185.67 129.60 69.55 o 11 11 0 5.74 11.79 53.07 o 12 11 0 309.21 326.19 68.32 o 13 11 0 2.78 -28.68 66.14 o 14 11 0 275.80 258.45 73.51 o 15 11 0 5.73 -40.68 67.35 o 0 12 0 5632.99 5721.39 159.97 o 1 12 0 169.23 263.78 54.73 o 2 12 0 4989.18 4955.78 169.66 o 3 12 0 1224.81 1129.09 79.05 o 4 12 0 4165.30 4220.47 143.74 o 5 12 0 506.72 651.52 76.37 o 6 12 0 1813.10 1713.95 99.64 o 7 12 0 2.66 -30.65 101.31 o 8 12 0 508.98 510.97 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44.60 o 13 2 1 191.25 148.57 38.18 o 14 2 1 1183.48 1120.73 88.82 o 15 2 1 109.58 63.03 64.55 o 16 2 1 108.90 17.69 67.02 o 17 2 1 165.85 133.84 76.29 o 18 2 1 60.49 252.88 93.88 o 19 2 1 101.12 328.34 128.95 o -19 3 1 17.93 107.62 113.11 o -18 3 1 266.11 331.57 131.53 o -17 3 1 81.44 -89.52 89.52 o -16 3 1 559.27 732.12 91.58 o -15 3 1 781.27 858.42 90.45 o -14 3 1 375.60 477.88 59.27 o -13 3 1 292.90 329.90 52.35 o -12 3 1 3.68 -25.48 38.55 o -11 3 1 518.46 730.54 60.67 o -10 3 1 3.37 29.38 46.00 o -9 3 1 1350.85 1465.97 51.99 o -8 3 1 317.89 296.20 21.52 o -7 3 1 6508.70 6365.98 90.09 o -6 3 1 473.10 506.61 29.29 o -5 3 1 19272.15 19842.95 260.80 o -4 3 1 204.10 286.70 18.12 o -3 3 1 1166.51 1168.11 34.15 o -2 3 1 39088.47 39480.39 686.12 o -1 3 1 21652.61 21682.76 310.72 o 0 3 1 46634.64 46278.14 783.23 o 1 3 1 30182.91 29579.33 459.97 o 2 3 1 45471.36 44861.07 549.13 o 3 3 1 1222.46 1312.23 31.83 o 4 3 1 3703.75 3644.39 75.05 o 5 3 1 2687.90 2734.07 56.52 o 6 3 1 1778.83 1758.79 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