#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011373.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_2011373_Fobs loop_ _publ_author_name 'Stoll, Petra' 'N\"ather, Christian' 'Je\&s, Inke' 'Bensch, Wolfgang' _publ_section_title ; Cs~6~Ta~4~S~22~ ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e368 _journal_page_last e369 _journal_volume 56 _journal_year 2000 _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 103.230 _cell_angle_gamma 90.000 _cell_length_a 12.1251 _cell_length_b 8.1320 _cell_length_c 19.5195 _exptl_crystal_F_000 1948.00 _reflns_d_resolution_high 0.7035 _[local]_cod_data_source_file qd0016Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ps161 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 433.93 _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 3 0 0 20191.11 17108.36 224.64 o 5 0 0 26537.08 22936.38 485.55 o 6 0 0 5979.12 5448.62 139.29 o 7 0 0 82.80 264.43 142.76 o 8 0 0 2242.44 2387.03 116.78 o 9 0 0 27647.88 25804.80 767.40 o 10 0 0 72726.89 71956.37 2810.99 o 11 0 0 52722.71 55243.01 1614.06 o 12 0 0 17500.26 17010.50 151.64 o 13 0 0 6183.36 6536.76 120.51 o 14 0 0 3168.12 3182.75 106.73 o 15 0 0 3193.30 3190.66 121.20 o 16 0 0 1657.78 1505.32 128.00 o 2 1 0 7706.87 6132.60 149.68 o 3 1 0 29893.80 24846.71 160.36 o 4 1 0 5418.26 4488.42 126.21 o 5 1 0 50700.10 45420.70 575.72 o 6 1 0 385.03 552.63 98.13 o 7 1 0 11243.90 10804.64 139.53 o 8 1 0 14469.57 14174.91 302.79 o 9 1 0 111516.12 113521.53 1999.19 o 10 1 0 37230.98 36656.77 536.32 o 11 1 0 39959.89 42659.11 592.15 o 12 1 0 24101.79 24662.75 241.12 o 13 1 0 11147.59 11870.35 312.36 o 14 1 0 21081.54 22217.22 570.20 o 15 1 0 390.89 385.93 89.80 o 16 1 0 660.08 502.43 173.66 o 1 2 0 11027.10 9368.79 260.47 o 2 2 0 8670.21 7141.17 189.37 o 3 2 0 24611.58 21373.32 382.76 o 4 2 0 47598.34 42379.81 331.27 o 5 2 0 68015.88 66455.27 568.65 o 6 2 0 30799.10 29883.67 450.85 o 7 2 0 259.52 313.78 90.95 o 8 2 0 8977.52 8842.96 106.92 o 9 2 0 15121.10 15022.81 161.23 o 10 2 0 32378.73 33639.48 619.51 o 11 2 0 10644.07 10497.24 217.51 o 12 2 0 13471.17 13766.67 240.26 o 13 2 0 1237.05 1308.42 88.37 o 14 2 0 33.11 121.44 83.67 o 15 2 0 4334.88 4374.52 92.95 o 16 2 0 2354.06 2489.76 95.81 o 1 3 0 13547.69 11661.61 212.85 o 2 3 0 35866.36 31307.72 283.52 o 3 3 0 2404.98 2385.25 133.93 o 4 3 0 69556.23 66872.04 264.75 o 5 3 0 104.45 185.18 86.97 o 6 3 0 13857.04 13987.61 167.01 o 7 3 0 3332.22 3083.47 191.32 o 8 3 0 11929.65 11859.77 215.35 o 9 3 0 3320.86 3499.80 112.64 o 10 3 0 278.99 189.55 97.54 o 11 3 0 251.41 588.04 135.62 o 12 3 0 7473.42 7593.73 140.93 o 13 3 0 3295.45 3434.03 117.13 o 14 3 0 14128.22 13997.14 427.30 o 15 3 0 12125.26 12033.14 264.35 o 16 3 0 3722.58 3563.39 187.00 o 0 4 0 9704.26 9534.07 301.82 o 1 4 0 34850.16 33678.25 670.78 o 2 4 0 11786.55 12063.55 476.43 o 3 4 0 70395.38 69209.20 690.98 o 4 4 0 12392.29 12094.75 235.74 o 5 4 0 31623.34 31495.22 536.18 o 6 4 0 8226.30 8174.14 119.31 o 7 4 0 45876.26 46326.97 309.34 o 8 4 0 782.06 1548.78 242.07 o 9 4 0 891.09 1103.92 85.90 o 10 4 0 974.85 1060.44 94.31 o 11 4 0 36.90 67.70 91.63 o 12 4 0 12762.31 12665.16 308.16 o 13 4 0 22779.97 22748.43 537.95 o 14 4 0 17303.55 17662.89 449.04 o 15 4 0 5247.87 5323.71 269.79 o 1 5 0 8.13 247.43 149.89 o 2 5 0 31974.20 31715.75 512.01 o 3 5 0 24051.82 23294.96 441.94 o 4 5 0 116023.00 118273.53 1402.92 o 5 5 0 6032.33 5933.90 125.00 o 6 5 0 15413.44 15847.17 268.59 o 7 5 0 15224.65 15449.40 508.71 o 8 5 0 63059.30 66162.08 597.72 o 9 5 0 2200.55 2134.93 151.33 o 10 5 0 48.84 -3.87 83.24 o 11 5 0 456.18 406.77 89.53 o 12 5 0 1300.82 1331.31 85.47 o 13 5 0 9730.45 9194.25 400.38 o 14 5 0 9036.16 8455.04 337.99 o 15 5 0 2913.47 3010.36 117.38 o 1 6 0 1170.18 1282.02 206.53 o 2 6 0 9637.96 9393.21 164.68 o 3 6 0 31944.76 31499.87 606.20 o 4 6 0 21111.56 20790.50 348.26 o 5 6 0 8819.86 8862.26 291.93 o 6 6 0 5.24 75.49 120.37 o 7 6 0 30422.75 31155.74 802.91 o 8 6 0 1240.65 1177.35 88.60 o 9 6 0 1955.77 2117.34 81.14 o 10 6 0 3.48 57.27 101.08 o 11 6 0 2249.25 2489.46 115.09 o 12 6 0 920.42 1176.80 120.55 o 13 6 0 20428.97 19285.23 760.90 o 14 6 0 2749.07 2314.08 179.47 o 1 7 0 33308.36 34548.98 1278.12 o 2 7 0 761.78 876.25 157.44 o 3 7 0 7261.89 7110.60 159.12 o 4 7 0 20414.15 21769.35 257.29 o 5 7 0 9482.50 9618.76 214.09 o 6 7 0 6326.74 6328.36 149.42 o 7 7 0 933.14 1209.83 95.01 o 8 7 0 7255.06 7029.48 216.81 o 9 7 0 2122.13 1966.27 96.80 o 10 7 0 1092.93 1164.83 88.53 o 11 7 0 2499.00 2614.97 110.73 o 12 7 0 498.17 431.66 97.19 o 13 7 0 70.18 202.67 98.07 o 2 8 0 8476.43 8421.94 223.55 o 3 8 0 673.94 729.90 120.28 o 4 8 0 5087.88 4763.56 133.51 o 5 8 0 9079.78 8908.40 136.99 o 6 8 0 5.29 -123.70 123.70 o 7 8 0 776.08 1060.94 121.49 o 8 8 0 4964.23 4557.45 121.27 o 9 8 0 8825.32 9435.66 275.45 o 10 8 0 2672.07 2565.60 111.49 o 11 8 0 3396.60 3184.93 241.45 o 12 8 0 3747.22 3218.00 223.70 o 2 9 0 287.01 279.31 480.83 o 3 9 0 10495.97 10262.70 240.34 o 4 9 0 10629.94 10505.69 168.08 o 5 9 0 2593.66 2721.51 121.81 o 6 9 0 394.23 233.41 113.82 o 7 9 0 1460.61 1370.76 134.47 o 8 9 0 3911.48 3585.95 156.19 o 9 9 0 1533.60 1412.74 145.79 o 10 9 0 6.38 -140.87 140.87 o 4 10 0 737.49 771.07 217.50 o 5 10 0 12346.73 11887.38 199.91 o 6 10 0 65.50 45.47 156.64 o 7 10 0 4075.72 3985.04 158.77 o 8 10 0 1342.11 1139.49 169.70 o -16 1 1 3.83 -16.01 106.76 o -15 1 1 7639.61 8232.49 108.31 o -14 1 1 297.55 295.68 88.65 o -13 1 1 1337.70 1366.09 80.29 o -12 1 1 33.92 36.01 104.42 o -11 1 1 8605.08 8853.68 257.53 o -10 1 1 6731.70 6395.54 85.52 o -9 1 1 65.23 385.53 140.26 o -8 1 1 25344.55 24610.78 319.86 o -7 1 1 593.39 589.65 83.29 o -6 1 1 135.09 156.64 97.97 o -5 1 1 38309.02 35048.73 625.17 o -4 1 1 29723.13 26626.71 476.91 o -3 1 1 10748.92 8805.38 137.08 o -2 1 1 11680.78 9516.03 172.51 o -1 1 1 11999.84 9951.47 192.48 o 1 1 1 1809.96 1665.97 135.78 o 2 1 1 48542.30 42305.83 251.15 o 3 1 1 12882.59 10706.25 244.97 o 4 1 1 42495.20 37187.07 485.69 o 5 1 1 47871.04 44747.09 520.32 o 6 1 1 57643.29 57432.86 527.12 o 7 1 1 1258.85 1222.55 92.03 o 8 1 1 8755.50 8565.62 221.28 o 9 1 1 25699.68 25303.02 264.35 o 10 1 1 1106.42 1285.98 117.42 o 11 1 1 1692.91 1754.20 74.18 o 12 1 1 65.96 353.57 160.43 o 13 1 1 551.08 589.22 84.60 o 14 1 1 1124.58 1207.59 73.89 o 15 1 1 694.23 826.49 88.98 o 16 1 1 8241.20 7958.25 362.42 o -16 2 1 3205.03 2936.72 148.00 o -15 2 1 958.78 945.56 81.70 o -14 2 1 8452.84 8241.04 262.56 o -13 2 1 15244.90 15883.58 258.04 o -12 2 1 12259.05 12604.34 260.57 o -11 2 1 18301.02 18030.36 571.25 o -10 2 1 58.52 280.31 86.46 o -9 2 1 1565.17 1439.65 84.08 o -8 2 1 9597.70 9341.76 114.48 o -7 2 1 89879.18 87628.50 1500.26 o -6 2 1 59068.87 57027.43 945.94 o -5 2 1 85.72 297.79 102.62 o -3 2 1 36411.89 32801.14 234.14 o -2 2 1 6719.00 5212.53 154.06 o -1 2 1 17731.78 15980.86 774.52 o 1 2 1 7602.28 6610.76 183.89 o 2 2 1 48222.86 43007.21 1080.72 o 3 2 1 3148.90 2694.13 114.88 o 4 2 1 26615.28 23657.55 163.95 o 5 2 1 81648.48 80238.58 952.66 o 7 2 1 10864.78 10510.42 216.08 o 8 2 1 11044.06 10857.67 222.06 o 9 2 1 1807.00 1876.17 84.10 o 10 2 1 29384.92 30182.51 207.24 o 11 2 1 519.66 561.74 83.34 o 12 2 1 2136.35 2098.14 86.96 o 13 2 1 8359.47 8925.87 200.83 o 14 2 1 408.58 427.65 110.85 o 15 2 1 3346.84 3376.68 90.76 o 16 2 1 486.48 319.23 83.76 o -16 3 1 63.11 35.71 109.51 o -15 3 1 22255.71 21912.94 655.25 o -14 3 1 3236.77 3256.74 162.38 o -13 3 1 13358.46 13630.20 306.55 o -12 3 1 2909.65 2760.13 167.60 o -11 3 1 50103.11 51202.04 1355.84 o -10 3 1 2496.85 2610.77 84.03 o -9 3 1 6481.43 6089.40 154.72 o -8 3 1 50379.04 48998.31 708.52 o -7 3 1 1325.77 1327.47 101.32 o -6 3 1 22.79 105.66 91.56 o -5 3 1 1605.64 1557.40 99.28 o -4 3 1 62088.12 60905.17 1039.01 o -3 3 1 36269.41 33524.73 586.66 o -2 3 1 36843.20 31572.67 395.30 o -1 3 1 4425.63 3987.30 127.26 o 1 3 1 14344.11 13037.74 235.88 o 3 3 1 520.22 680.45 129.03 o 4 3 1 62065.18 60643.54 497.10 o 5 3 1 93849.02 93757.87 467.84 o 6 3 1 83883.91 82682.81 766.09 o 7 3 1 1953.86 2092.35 92.68 o 8 3 1 43105.70 43085.35 317.53 o 9 3 1 55890.31 57108.07 909.47 o 10 3 1 13330.13 13492.50 181.78 o 11 3 1 17541.94 18117.24 476.85 o 12 3 1 1028.37 1293.80 81.88 o 13 3 1 2116.98 2202.88 96.75 o 14 3 1 1242.29 1220.27 85.72 o 15 3 1 7064.84 7096.05 374.99 o 16 3 1 14242.83 13166.37 1515.91 o -15 4 1 1023.93 1154.61 111.50 o -14 4 1 11564.68 11389.05 370.95 o -13 4 1 8428.32 8403.42 223.69 o -12 4 1 3260.74 3356.95 101.58 o -11 4 1 1325.46 1330.22 73.13 o -10 4 1 569.54 809.31 94.89 o -9 4 1 31481.08 33090.68 511.56 o -8 4 1 22686.61 21892.52 261.36 o -7 4 1 19627.87 19452.52 448.63 o -6 4 1 26947.04 26240.18 356.62 o -5 4 1 6441.75 6559.30 120.07 o -3 4 1 52066.55 50614.57 256.54 o -2 4 1 33247.02 31921.66 244.27 o -1 4 1 36003.59 35750.56 381.48 o 1 4 1 48656.99 47260.34 1035.02 o 2 4 1 30483.32 29157.67 760.41 o 3 4 1 8115.53 8006.56 266.08 o 4 4 1 17281.33 16617.95 495.97 o 5 4 1 9201.74 8785.04 225.28 o 6 4 1 58630.52 60309.62 648.57 o 7 4 1 293.69 338.32 86.94 o 8 4 1 4495.58 4563.16 119.26 o 9 4 1 1854.08 1782.46 91.81 o 10 4 1 2974.75 3062.58 89.63 o 11 4 1 615.82 608.08 71.35 o 12 4 1 217.02 549.75 85.87 o 13 4 1 17693.67 17528.07 557.67 o 14 4 1 324.12 438.70 84.17 o 15 4 1 1153.75 988.47 87.01 o -15 5 1 2734.47 2434.01 116.18 o -14 5 1 2311.29 2552.16 97.33 o -13 5 1 9455.99 9445.69 460.17 o -12 5 1 5758.55 5732.27 92.57 o -11 5 1 1992.97 1993.35 145.38 o -10 5 1 7215.34 7076.48 175.44 o -9 5 1 2850.56 2953.49 103.94 o -8 5 1 21381.15 21473.24 315.42 o -7 5 1 1094.23 1052.49 95.78 o -6 5 1 27406.95 27105.42 333.51 o -5 5 1 319.27 335.78 98.69 o -4 5 1 64.36 264.84 126.57 o -3 5 1 3204.58 3187.45 157.86 o -2 5 1 172.29 407.75 166.76 o -1 5 1 2291.53 1966.07 158.45 o 0 5 1 6238.28 6352.84 332.19 o 1 5 1 16842.64 16131.01 175.11 o 2 5 1 1372.76 1471.97 127.09 o 3 5 1 17120.20 16530.38 382.83 o 4 5 1 112.57 186.54 115.73 o 5 5 1 24469.10 24514.51 642.08 o 6 5 1 21408.51 21020.91 556.75 o 7 5 1 174.24 288.45 91.08 o 8 5 1 16467.98 16557.53 505.52 o 9 5 1 106.06 -4.44 108.59 o 10 5 1 31202.99 30363.31 1079.90 o 11 5 1 10167.90 10378.72 388.49 o 12 5 1 3816.31 3785.23 161.50 o 13 5 1 7262.17 7125.12 292.68 o 14 5 1 970.57 993.70 75.40 o -14 6 1 1942.81 1640.47 78.60 o -13 6 1 4600.01 4600.77 208.11 o -12 6 1 1047.69 1326.33 104.92 o -11 6 1 16677.27 17057.38 501.77 o -10 6 1 680.95 801.36 108.69 o -9 6 1 49268.77 51512.87 315.89 o -8 6 1 6740.13 6583.66 117.28 o -7 6 1 34585.31 35935.30 458.88 o -6 6 1 73.26 106.86 103.48 o -5 6 1 23716.83 27198.10 184.29 o -4 6 1 22743.06 22722.47 486.87 o -3 6 1 15009.38 14664.57 147.74 o -2 6 1 123.92 166.45 131.06 o -1 6 1 14141.14 13525.05 247.96 o 0 6 1 550.63 655.70 229.19 o 1 6 1 66674.31 69842.08 1731.87 o 2 6 1 28235.29 28471.62 197.44 o 3 6 1 28024.92 27817.63 334.76 o 4 6 1 7476.56 7802.22 126.81 o 5 6 1 26282.08 25129.73 699.96 o 6 6 1 2595.06 3051.64 101.02 o 7 6 1 348.84 449.63 86.87 o 8 6 1 3598.75 3488.32 90.60 o 9 6 1 4037.57 3953.86 107.54 o 10 6 1 2894.20 2877.31 108.73 o 11 6 1 8446.49 8111.60 216.14 o 12 6 1 13554.84 13241.78 470.10 o 13 6 1 859.52 880.73 98.49 o 14 6 1 4089.05 4196.35 210.19 o -13 7 1 2355.40 2218.17 136.74 o -12 7 1 8706.28 7924.85 380.78 o -11 7 1 41.27 135.60 97.59 o -10 7 1 15301.34 14831.46 464.61 o -9 7 1 1706.29 1664.70 108.68 o -8 7 1 66030.26 67006.20 2355.38 o -7 7 1 1664.48 1534.49 96.52 o -6 7 1 2530.61 2678.38 187.16 o -5 7 1 2728.01 2793.03 121.65 o -4 7 1 15751.42 15664.95 166.55 o -3 7 1 4325.66 4248.60 143.51 o -2 7 1 57989.02 60364.00 338.32 o -1 7 1 260.19 292.33 231.47 o 1 7 1 49390.91 50578.28 1981.65 o 2 7 1 59619.69 63569.01 310.73 o 3 7 1 20447.12 21030.05 175.75 o 4 7 1 30813.05 32029.45 464.74 o 5 7 1 1136.72 1265.14 122.31 o 6 7 1 3642.69 3800.71 119.67 o 7 7 1 1132.60 1219.20 167.70 o 8 7 1 132.20 244.57 88.57 o 9 7 1 16656.71 16346.16 566.86 o 10 7 1 18769.31 17411.16 470.53 o 11 7 1 10849.77 10584.46 345.11 o 12 7 1 367.66 306.64 85.26 o 13 7 1 18650.07 16973.10 730.50 o -12 8 1 4.31 107.66 116.12 o -11 8 1 16088.43 14782.70 739.95 o -10 8 1 30.62 83.92 124.95 o -9 8 1 8671.31 8183.47 356.94 o -8 8 1 5258.30 5059.01 182.44 o -7 8 1 22488.54 22762.67 408.68 o -6 8 1 174.96 194.31 125.45 o -5 8 1 486.86 616.56 106.84 o -4 8 1 248.35 281.52 107.99 o -3 8 1 2041.25 1884.99 140.64 o -2 8 1 543.05 525.26 195.72 o 1 8 1 47759.13 49747.85 1955.82 o 2 8 1 9841.34 10125.94 290.47 o 3 8 1 7332.02 7245.09 137.68 o 4 8 1 19936.21 19883.02 248.97 o 5 8 1 8050.40 7493.37 120.95 o 6 8 1 16.55 25.28 131.29 o 7 8 1 613.75 621.08 103.03 o 8 8 1 19.28 286.47 112.69 o 9 8 1 14550.16 14955.51 447.29 o 10 8 1 14521.36 13179.32 266.06 o 11 8 1 1857.79 1374.86 113.86 o -10 9 1 10289.98 9914.13 180.16 o -9 9 1 1679.41 1480.62 132.85 o -8 9 1 14544.58 13925.36 272.48 o -7 9 1 2600.93 2660.97 144.04 o -6 9 1 3574.81 3704.59 126.83 o -5 9 1 20441.53 20594.86 190.25 o -4 9 1 4428.86 4364.67 132.45 o -3 9 1 1830.52 1938.12 199.95 o 2 9 1 7350.01 7620.07 262.78 o 3 9 1 11152.19 11563.37 271.47 o 4 9 1 254.18 377.60 157.14 o 5 9 1 4343.91 4038.68 124.65 o 6 9 1 7000.04 6713.81 137.71 o 7 9 1 9903.64 10850.66 176.57 o 8 9 1 5112.89 4686.37 137.39 o 9 9 1 1690.35 1558.95 146.55 o 10 9 1 15630.09 14919.59 587.14 o -8 10 1 89.56 11.54 144.49 o -7 10 1 4909.04 4804.60 158.67 o -6 10 1 10596.33 9704.24 188.13 o -5 10 1 516.41 604.07 176.00 o -4 10 1 8541.54 8228.04 247.77 o 3 10 1 2.73 101.27 220.90 o 4 10 1 16607.21 16506.82 704.06 o 5 10 1 8176.62 7812.25 311.37 o 6 10 1 2020.63 1858.78 194.37 o 7 10 1 6229.48 6104.07 169.63 o 8 10 1 4514.64 4218.17 158.73 o -16 0 2 18041.56 18484.13 293.74 o -15 0 2 684.39 814.19 244.24 o -14 0 2 3327.65 3342.69 225.12 o -13 0 2 9104.21 8923.10 386.83 o -12 0 2 520.83 664.55 141.42 o -11 0 2 22739.40 22276.22 852.80 o -10 0 2 67439.02 67885.00 1709.85 o -9 0 2 358.75 580.94 144.55 o -8 0 2 25263.40 24562.21 597.86 o -5 0 2 15580.38 13745.51 148.99 o -4 0 2 42698.19 39049.19 1014.07 o -2 0 2 247.61 630.28 201.49 o 3 0 2 1381.32 1273.16 184.16 o 4 0 2 4252.17 4090.19 153.25 o 7 0 2 1434.34 1754.40 377.03 o 8 0 2 251.87 218.87 113.64 o 9 0 2 2306.39 2433.48 123.61 o 10 0 2 24685.46 26142.38 343.82 o 11 0 2 112701.46 118805.80 2812.86 o 12 0 2 11241.25 11473.39 395.97 o 13 0 2 28774.78 29924.02 520.73 o 14 0 2 1250.10 1317.27 399.11 o 15 0 2 18299.79 17965.89 1214.86 o 16 0 2 6864.31 6079.45 309.95 o -16 1 2 1197.03 1168.19 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