#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:31:24 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180787 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/18/2011855.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_2011855_Fobs loop_ _publ_author_name 'Smith, Mark D.' 'Loye, Hans-Conrad zur' _publ_section_title ; Sr~3~ZnPtO~6~ and Sr~3~CdPtO~6~ ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 337 _journal_page_last 338 _journal_volume 57 _journal_year 2001 _space_group_IT_number 167 _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.6267 _cell_length_b 9.6267 _cell_length_c 11.2292 _exptl_crystal_F_000 1620.00 _reflns_d_resolution_high 0.5999 _cod_data_source_file br1306Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' srznpt1t in R-3c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 939.00 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' 'x-y, -y, -z+1/2' '-x, -x+y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' '-x+y, y, z-1/2' 'x, x-y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' 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 2 0 133028.88 142554.69 3993.80 o 0 3 0 881722.31 845705.56 6280.78 o -2 4 0 51412.01 51096.17 1804.04 o -1 5 0 96936.58 94975.70 1770.94 o -3 6 0 495445.75 475810.31 5692.58 o 0 6 0 541723.75 547432.44 4870.59 o -2 7 0 118724.99 115704.29 1555.05 o -4 8 0 47785.16 48060.77 2066.98 o -1 8 0 82595.58 80169.29 1772.38 o -3 9 0 185834.03 176681.39 2967.48 o 0 9 0 117327.13 117558.98 3210.66 o -5 10 0 113364.61 112391.68 3049.59 o -2 10 0 84517.91 86966.30 2396.63 o -4 11 0 47372.77 48051.88 1791.20 o -1 11 0 58509.63 61648.96 2155.18 o -6 12 0 95428.47 101090.02 5519.39 o -3 12 0 67196.63 69401.63 2987.91 o 0 12 0 51372.34 58241.07 6875.73 o -5 13 0 119279.92 127116.18 5337.24 o -2 13 0 85741.78 90805.83 4694.29 o -7 14 0 24921.08 27800.35 5361.13 o -4 14 0 27692.21 33392.26 2884.64 o -1 14 0 43236.88 43040.82 4638.48 o -6 15 0 22573.68 28758.41 4035.02 o -3 15 0 21863.57 29120.26 3145.22 o -8 16 0 93291.91 99576.60 9334.98 o -2 3 1 4639.07 4746.98 370.91 o -1 4 1 60528.21 61858.55 1420.08 o -3 5 1 13613.04 12479.47 690.16 o -5 6 1 29260.47 30722.11 900.83 o -2 6 1 36784.17 37883.17 1112.78 o -4 7 1 8786.74 8404.16 626.27 o -1 7 1 64465.16 59740.36 1351.41 o -6 8 1 398.06 475.18 333.54 o -3 8 1 29.38 331.57 332.17 o -8 9 1 4155.74 4879.94 619.42 o -5 9 1 38053.88 42326.02 1386.25 o -2 9 1 45801.84 49392.37 1714.90 o -7 10 1 15857.98 14065.62 1281.16 o -4 10 1 33129.73 30856.43 1364.25 o -1 10 1 58326.75 55916.48 2207.75 o -9 11 1 73.22 697.40 646.56 o -6 11 1 249.90 180.06 580.35 o -3 11 1 21.55 -23.97 578.48 o -11 12 1 213.32 518.34 954.70 o -8 12 1 2686.83 3069.49 1034.71 o -5 12 1 29755.13 30653.55 2063.14 o -2 12 1 29950.51 32060.47 2250.70 o -10 13 1 1123.80 1420.38 1448.75 o -7 13 1 15198.00 16682.43 2425.08 o -4 13 1 21437.40 23091.60 2345.58 o -1 13 1 27801.57 26200.91 2971.33 o -12 14 1 5510.45 7217.10 2006.69 o -9 14 1 1128.49 1472.56 1449.23 o -6 14 1 800.10 932.70 1648.84 o -3 14 1 7.41 430.59 1437.98 o -11 15 1 10.08 63.47 1633.35 o -8 15 1 4019.44 2163.98 2203.90 o -5 15 1 13713.08 16994.55 2911.90 o 0 1 2 120468.13 120292.30 2404.57 o -2 2 2 22906.72 19353.99 916.00 o -1 3 2 43472.95 39528.40 1330.68 o -3 4 2 149915.28 146347.78 1670.68 o 0 4 2 108514.02 109408.23 4310.40 o -5 5 2 296.62 572.26 341.70 o -2 5 2 2048.21 2251.20 482.00 o -4 6 2 93281.23 98271.59 1800.82 o -1 6 2 41085.90 42259.71 1388.72 o -6 7 2 116906.77 119438.73 1820.52 o -3 7 2 120419.01 123523.65 1937.82 o 0 7 2 88916.87 92218.84 2018.31 o -8 8 2 4385.79 4751.73 898.72 o -5 8 2 5840.06 5713.42 576.91 o -2 8 2 8817.18 9324.52 735.86 o -7 9 2 88663.30 85821.48 1854.13 o -4 9 2 75655.20 76160.17 1794.35 o -1 9 2 23280.07 23910.00 1365.33 o -9 10 2 105142.15 98517.30 2207.88 o -6 10 2 71655.06 68666.03 2290.91 o -3 10 2 72138.20 70295.70 2024.84 o 0 10 2 24384.71 20810.13 2876.36 o -11 11 2 3150.59 4716.86 1314.13 o -8 11 2 5627.19 6713.00 1104.06 o -5 11 2 582.26 1280.99 698.69 o -2 11 2 11078.07 10771.94 1227.31 o -10 12 2 68253.66 63734.59 2864.91 o -7 12 2 67392.19 69121.25 2655.73 o -4 12 2 55613.57 57575.29 3039.20 o -1 12 2 34493.88 32818.93 2993.34 o -12 13 2 52290.31 45807.70 2841.35 o -9 13 2 58603.16 57811.45 3418.40 o -6 13 2 40632.66 41130.57 3080.36 o -3 13 2 23470.62 22347.32 2077.95 o 0 13 2 9151.96 8129.59 2934.04 o -11 14 2 1204.03 2482.58 1547.52 o -8 14 2 768.31 768.23 1426.38 o -5 14 2 3492.39 5124.65 1767.80 o -2 14 2 23920.50 23639.86 3906.60 o -10 15 2 49222.59 52809.23 4274.58 o -7 15 2 37034.80 38119.38 4484.76 o -4 15 2 37596.94 38413.71 3888.07 o -1 2 3 155812.97 169462.66 1984.99 o -2 4 3 216498.20 227337.50 2790.99 o -4 5 3 49680.94 49260.32 1073.49 o -1 5 3 63168.23 61346.88 1871.36 o -3 6 3 263.03 328.48 274.42 o -5 7 3 34465.22 37853.42 1139.32 o -2 7 3 20232.58 21814.96 1057.87 o -7 8 3 7369.63 7287.23 665.06 o -4 8 3 28295.92 25744.31 1058.28 o -1 8 3 10910.65 10939.60 824.66 o -6 9 3 2546.50 2430.13 567.31 o -3 9 3 3228.40 2812.82 599.28 o -8 10 3 8357.40 9466.86 868.48 o -5 10 3 8344.41 9939.76 1142.41 o -2 10 3 9169.87 10121.31 1127.99 o -10 11 3 385.79 439.95 636.16 o -7 11 3 89.76 360.22 652.10 o -4 11 3 1525.28 2641.80 815.98 o -1 11 3 23.62 105.54 856.71 o -9 12 3 3462.59 5087.31 1177.14 o -6 12 3 7295.51 8463.42 1274.96 o -3 12 3 2954.63 2340.66 1067.41 o -11 13 3 9.65 347.27 1050.58 o -8 13 3 110.06 -194.78 981.54 o -5 13 3 1292.26 918.95 1135.16 o -2 13 3 937.62 929.46 1248.14 o -13 14 3 2478.61 3461.75 1766.48 o -10 14 3 3355.99 3512.29 1460.59 o -7 14 3 5116.02 6486.94 1862.62 o -4 14 3 2815.45 3509.83 1509.83 o -1 14 3 1266.43 1189.50 2037.36 o -9 15 3 10613.58 14696.33 2443.93 o -6 15 3 9794.57 16238.03 2848.77 o -1 1 4 125852.79 141514.50 2211.61 o 0 2 4 396258.13 436935.03 4435.20 o -2 3 4 319527.72 324155.56 3860.29 o -4 4 4 118809.80 122171.46 4006.18 o -1 4 4 156592.28 159917.70 3222.38 o -3 5 4 408687.91 416361.09 2992.97 o 0 5 4 364555.81 357017.31 10315.89 o -5 6 4 133693.34 132463.09 1832.72 o -2 6 4 102532.34 101651.13 1756.86 o -7 7 4 44469.64 42458.86 1664.07 o -4 7 4 72567.01 71059.37 1520.88 o -1 7 4 33533.93 29788.97 1104.60 o -6 8 4 207019.44 209010.22 2857.85 o -3 8 4 369827.25 353344.97 4172.00 o 0 8 4 340426.53 311723.00 4388.15 o -8 9 4 112945.77 112540.74 2155.94 o -5 9 4 77788.63 75384.82 2150.40 o -2 9 4 45592.35 43889.54 1488.64 o -10 10 4 72239.85 71133.77 2924.05 o -7 10 4 55889.79 53175.16 1660.07 o -4 10 4 42375.61 42275.96 1701.17 o -1 10 4 29113.23 29770.13 1590.42 o -9 11 4 109370.16 106969.27 2502.81 o -6 11 4 173978.25 175166.73 4027.34 o -3 11 4 252667.25 239614.80 9931.40 o 0 11 4 206943.06 198852.81 11057.91 o -11 12 4 38545.82 40593.75 2149.65 o -8 12 4 34376.01 35237.55 2270.56 o -5 12 4 21278.08 22450.05 2136.34 o -2 12 4 18687.73 21900.72 2331.91 o -13 13 4 58064.06 61203.75 5222.32 o -10 13 4 52674.09 55575.07 2896.70 o -7 13 4 31422.64 32757.04 2546.11 o -4 13 4 21321.38 26843.20 2524.55 o -1 13 4 13069.70 14554.10 2630.20 o -12 14 4 37964.91 41313.26 2909.24 o -9 14 4 88559.57 90708.69 3730.50 o -6 14 4 122301.15 127051.63 5337.96 o -3 14 4 138208.00 142027.16 5161.32 o -11 15 4 23490.11 25033.09 2525.83 o -8 15 4 25451.31 28239.47 2874.67 o -5 15 4 20747.80 25473.03 2769.19 o -1 3 5 22558.69 22516.19 882.59 o -3 4 5 15171.28 14779.70 590.86 o -2 5 5 344.31 580.09 328.54 o -4 6 5 30120.69 31926.71 949.89 o -1 6 5 22713.69 23053.46 822.68 o -6 7 5 58013.86 56379.36 1408.42 o -3 7 5 16182.88 15252.51 924.66 o -5 8 5 2507.89 1780.68 444.98 o -2 8 5 758.71 574.94 441.06 o -7 9 5 45650.46 47655.89 1556.65 o -4 9 5 20746.08 24690.76 1370.96 o -1 9 5 6074.48 6784.84 807.83 o -9 10 5 41798.32 41058.34 1629.36 o -6 10 5 26622.42 23666.74 1397.78 o -3 10 5 8803.83 8230.00 1020.33 o -8 11 5 799.42 1336.75 701.86 o -5 11 5 19.92 155.86 664.39 o -2 11 5 336.96 726.44 881.97 o -10 12 5 24982.01 27848.07 2057.56 o -7 12 5 28820.18 31911.11 2282.39 o -4 12 5 2853.55 3761.72 1278.48 o -1 12 5 110.35 -96.27 1622.58 o -12 13 5 28371.30 29540.35 2302.58 o -9 13 5 21188.90 22585.63 2156.43 o -6 13 5 15522.95 15917.26 2334.85 o -3 13 5 1887.16 1872.71 1373.69 o -11 14 5 485.95 385.54 1306.14 o -8 14 5 357.80 771.42 1289.94 o -5 14 5 359.03 102.05 1299.51 o -2 14 5 3684.24 4700.73 2766.29 o -10 15 5 10495.23 11165.83 2112.19 o -7 15 5 3153.99 3290.43 1641.44 o 0 0 6 84720.07 97931.63 4086.60 o -1 2 6 173617.09 169662.05 2101.31 o -3 3 6 26001.22 26508.00 1335.28 o 0 3 6 10733.13 12167.15 847.19 o -2 4 6 154681.67 149263.83 2256.04 o -4 5 6 105474.22 104527.59 1703.06 o -1 5 6 123537.29 130766.80 1866.44 o -6 6 6 1324.13 1578.24 632.80 o -3 6 6 1372.61 1676.96 404.15 o 0 6 6 1651.54 2201.99 651.65 o -5 7 6 70177.81 70874.90 1583.81 o -2 7 6 55312.93 55680.20 1467.22 o -7 8 6 58253.70 57722.52 1576.14 o -4 8 6 90568.98 89084.51 2003.62 o -1 8 6 62125.67 59463.04 1739.62 o -9 9 6 8452.35 8597.44 1362.21 o -6 9 6 11809.86 13722.75 1001.29 o -3 9 6 3607.69 4148.88 772.82 o 0 9 6 22857.90 22947.05 2055.50 o -8 10 6 26258.07 25626.79 1372.81 o -5 10 6 21854.59 21880.26 1380.55 o -2 10 6 27576.70 28118.08 1484.18 o -10 11 6 25747.91 24577.72 1738.19 o -7 11 6 59752.17 59189.43 2322.16 o -4 11 6 45246.98 44114.44 1995.09 o -1 11 6 34507.96 32877.15 2615.88 o -12 12 6 26929.73 23320.23 3032.90 o -9 12 6 25938.88 26489.77 2183.61 o -6 12 6 18441.59 20886.28 2478.99 o -3 12 6 20973.42 21161.51 2010.27 o 0 12 6 22572.48 27077.23 5691.04 o -11 13 6 10062.57 10385.09 1764.06 o -8 13 6 3452.12 3536.16 1457.79 o -5 13 6 5022.42 6875.90 1661.40 o -2 13 6 6246.97 5040.12 2380.51 o -10 14 6 33590.07 35636.52 2826.43 o -7 14 6 42977.14 47176.58 3735.20 o -4 14 6 35428.59 35894.85 3147.91 o -9 15 6 25728.48 30365.67 3108.80 o -6 15 6 40121.85 40484.61 3408.10 o -2 3 7 1967.79 2299.14 401.67 o -1 4 7 31914.92 30358.59 892.85 o -3 5 7 12165.36 11983.87 745.15 o -5 6 7 12395.31 12962.22 841.46 o -2 6 7 33943.29 32477.91 1106.42 o -4 7 7 7468.96 6624.82 689.10 o -1 7 7 33762.01 32375.64 1255.27 o -6 8 7 1747.23 1722.18 505.49 o -3 8 7 505.28 892.80 464.81 o -8 9 7 2210.72 2813.61 713.00 o -5 9 7 29076.95 29799.60 1394.87 o -2 9 7 34427.25 34654.19 1737.03 o -7 10 7 10323.48 8679.18 968.14 o -4 10 7 28379.51 28080.88 1668.75 o -1 10 7 43548.33 39133.57 2163.11 o -9 11 7 313.39 176.67 744.96 o -6 11 7 31.86 603.85 929.90 o -3 11 7 807.75 1578.85 948.32 o -11 12 7 4.91 714.66 1112.47 o -8 12 7 4728.08 6672.43 1442.90 o -5 12 7 15869.61 18177.73 1882.30 o -2 12 7 28339.25 31556.34 2854.96 o -10 13 7 1269.58 1116.27 1243.15 o -7 13 7 8615.42 11874.62 2298.50 o -4 13 7 17932.09 19546.28 2145.57 o -1 13 7 15839.28 16947.17 3505.32 o -9 14 7 1761.16 2486.11 1722.86 o -6 14 7 195.10 585.13 1410.97 o -3 14 7 365.05 220.43 2310.91 o 0 1 8 192395.23 209313.16 2465.67 o -2 2 8 238717.31 252970.31 3032.47 o -1 3 8 144843.80 151231.72 1622.69 o -3 4 8 64224.20 64404.91 1460.98 o 0 4 8 74986.69 73548.23 2246.26 o -5 5 8 327412.72 323526.28 4969.44 o -2 5 8 218421.98 214467.11 2498.04 o -4 6 8 75010.93 73797.74 1698.68 o -1 6 8 147765.59 147704.05 2573.57 o -6 7 8 56056.91 52208.97 1586.14 o -3 7 8 42883.53 43520.24 1486.57 o 0 7 8 66788.09 62439.45 2783.16 o -8 8 8 247843.28 223977.13 5399.06 o -5 8 8 246613.41 234486.03 3369.41 o -2 8 8 154796.08 148109.84 2727.42 o -7 9 8 27955.98 27110.23 1510.05 o -4 9 8 40120.46 36105.25 1438.34 o -1 9 8 72091.21 68656.88 2637.14 o -9 10 8 13644.39 14964.38 1632.49 o -6 10 8 31904.98 31119.11 1991.96 o -3 10 8 35538.71 35977.52 2123.32 o 0 10 8 51802.60 52934.11 4289.67 o -11 11 8 171954.83 171386.81 6312.85 o -8 11 8 191251.55 181512.06 4350.20 o -5 11 8 153157.20 146719.77 4617.05 o -2 11 8 77903.11 73825.45 3534.33 o -10 12 8 18215.21 21735.00 2118.29 o -7 12 8 27778.97 30853.08 3015.83 o -4 12 8 32049.01 33310.81 2438.56 o -1 12 8 38895.54 40524.93 3236.41 o -12 13 8 17948.38 18405.04 2292.77 o -9 13 8 20015.37 21365.56 2989.64 o -6 13 8 38275.21 41006.22 3146.95 o -3 13 8 46186.06 45633.63 4100.75 o -8 14 8 95248.30 89232.87 4330.79 o -5 14 8 69996.41 67758.66 4695.71 o -1 2 9 82537.33 84169.77 1295.42 o -2 4 9 53928.86 53015.95 1277.85 o -4 5 9 33707.53 32675.47 1267.68 o -1 5 9 45043.59 42266.23 1438.74 o -3 6 9 438.91 181.30 394.31 o -5 7 9 29017.95 31303.54 1414.21 o -2 7 9 14801.40 15317.31 1083.52 o -7 8 9 4430.13 4329.46 801.23 o -4 8 9 7374.26 6928.71 870.49 o -1 8 9 8185.25 8383.85 1096.80 o -6 9 9 1082.14 788.51 748.30 o -3 9 9 1533.71 892.16 679.83 o -8 10 9 2080.81 3975.32 1230.98 o -5 10 9 6181.55 9277.03 1225.96 o -2 10 9 2846.31 3295.98 1256.17 o -10 11 9 235.09 669.83 1070.83 o -7 11 9 323.84 721.52 1088.47 o -4 11 9 601.70 1560.22 1134.51 o -1 11 9 91.20 197.17 1167.00 o -9 12 9 3027.49 2573.20 1605.19 o -6 12 9 5271.13 6494.61 1944.68 o -3 12 9 2501.94 2255.31 1459.44 o -11 13 9 342.17 191.70 1816.52 o -8 13 9 39.69 1391.62 1854.93 o -5 13 9 1875.87 2508.12 1613.67 o -2 13 9 497.11 469.57 1734.40 o -7 14 9 4435.82 3875.32 2122.87 o -1 1 10 63060.70 58993.38 1713.58 o 0 2 10 9000.01 9699.10 929.84 o -2 3 10 26443.03 26504.00 1002.41 o -4 4 10 76422.40 78322.77 2870.72 o -1 4 10 51425.20 52072.02 1569.76 o -3 5 10 2825.98 3583.53 634.34 o 0 5 10 170.19 735.31 801.49 o -5 6 10 29204.69 30999.58 1515.08 o -2 6 10 54509.99 55621.37 1769.54 o -7 7 10 65584.43 60617.32 2989.58 o -4 7 10 61208.46 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1137.98 o -5 8 11 1245.33 1872.09 850.74 o -2 8 11 1511.12 947.10 767.41 o -7 9 11 29435.41 31291.68 2542.90 o -4 9 11 8863.00 10795.99 1260.94 o -1 9 11 3710.15 4317.82 1237.34 o -9 10 11 20644.83 20472.25 2438.89 o -6 10 11 16373.12 15752.07 1793.66 o -3 10 11 2797.19 2572.40 1033.46 o -8 11 11 481.34 1026.31 1276.26 o -5 11 11 118.68 284.90 1016.89 o -2 11 11 519.23 159.29 1339.40 o -10 12 11 17108.49 17499.54 2438.90 o -7 12 11 12948.22 15085.06 2811.72 o -4 12 11 3611.22 4380.00 1527.53 o 0 0 12 302130.63 312348.56 10548.41 o -1 2 12 28777.30 31927.18 1285.11 o -3 3 12 308866.34 301552.41 5600.57 o 0 3 12 285733.47 290885.13 4480.68 o -2 4 12 42267.73 43104.85 1607.61 o -4 5 12 35212.18 34746.85 1495.18 o -1 5 12 31308.68 30224.51 1487.15 o -6 6 12 137681.34 134534.59 4282.10 o -3 6 12 197969.80 196942.78 3433.70 o 0 6 12 140445.55 140539.50 7427.42 o -5 7 12 38397.36 38084.95 2160.17 o -2 7 12 44556.97 45609.17 2263.50 o -7 8 12 34647.79 36376.36 2248.11 o -4 8 12 33705.02 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