#------------------------------------------------------------------------------ #$Date: 2016-04-06 15:35:39 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181862 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/52/92/1529270.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1529270 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 9.5658 _cell_length_b 9.5658 _cell_length_c 7.5905 _exptl_crystal_F_000 786.00 _reflns_d_resolution_high 0.7197 _cod_data_source_file ErFe3BO34.fcf _cod_data_source_block a #BEGIN Tags that were not found in dictionaries: _shelx_title ' ErFe3B4O12 in R32' _shelx_refln_list_code 4 _shelx_f_calc_maximum 411.55 _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' 'x-y, -y, -z' '-x, -x+y, -z' '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+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' '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+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' 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 1 0 15132.80 14725.68 389.51 o -1 2 0 13315.27 13044.60 539.15 o 2 2 0 63338.90 57446.03 1799.18 o 0 3 0 23280.16 21596.90 481.76 o 3 3 0 40911.16 43013.80 1232.67 o -2 4 0 66081.09 66221.84 2030.81 o 1 4 0 24184.47 23878.20 515.18 o 4 4 0 11694.67 12015.70 529.37 o -1 5 0 24853.79 24639.87 579.11 o 2 5 0 46290.13 46590.88 1097.31 o 5 5 0 10840.99 11018.49 977.30 o -3 6 0 35131.98 38512.81 1344.16 o 0 6 0 35530.07 34359.59 820.88 o 3 6 0 11015.09 11288.22 376.99 o 6 6 0 3869.08 3869.84 268.91 o -2 7 0 46245.14 45685.04 1086.83 o 1 7 0 4817.87 4896.14 154.37 o 4 7 0 21650.49 22318.15 791.67 o -4 8 0 13845.31 13509.82 458.75 o -1 8 0 4617.89 4541.16 180.37 o 2 8 0 4981.65 5184.34 235.27 o 5 8 0 5453.51 5388.49 499.76 o -3 9 0 11763.72 11493.80 384.24 o 0 9 0 46897.25 46408.69 2024.01 o 3 9 0 5179.16 5883.25 388.19 o -5 10 0 10796.73 11076.03 482.56 o -2 10 0 5115.37 4900.38 225.05 o 1 10 0 4036.16 3834.15 298.42 o -4 11 0 21501.97 21103.96 699.43 o -1 11 0 3191.38 3223.91 209.55 o -6 12 0 4760.28 4612.99 302.30 o -3 12 0 4247.92 4599.47 202.12 o -5 13 0 5149.46 5312.04 524.26 o -1 1 1 13252.24 13283.92 365.20 o -3 2 1 20578.15 20169.50 454.71 o 0 2 1 81665.98 86172.50 2673.82 o -5 3 1 25820.50 24329.27 536.19 o -2 3 1 23832.62 23773.52 519.64 o 1 3 1 21224.45 20248.83 490.24 o -7 4 1 22251.04 21841.27 530.43 o -4 4 1 62994.38 60381.86 1328.46 o -1 4 1 21901.36 21712.66 504.16 o 2 4 1 29512.53 28430.82 662.02 o -9 5 1 27594.50 27735.62 779.31 o -6 5 1 26362.18 26635.91 578.35 o -3 5 1 27596.57 26857.45 650.29 o 0 5 1 26143.26 26225.23 625.83 o 3 5 1 18113.09 19086.33 509.05 o -11 6 1 11338.56 11481.87 426.10 o -8 6 1 11238.54 11430.81 324.28 o -5 6 1 23632.37 24000.02 569.09 o -2 6 1 30561.12 30778.35 702.90 o 1 6 1 14588.79 14855.61 459.74 o 4 6 1 7800.68 7640.69 306.92 o -13 7 1 5968.14 5992.41 470.85 o -10 7 1 6771.28 7327.10 288.61 o -7 7 1 12852.87 13040.12 356.52 o -4 7 1 22901.55 22324.60 621.82 o -1 7 1 17085.91 17567.08 439.49 o 2 7 1 24834.39 26225.22 897.42 o 5 7 1 7162.31 7632.27 339.04 o -12 8 1 6045.65 6902.95 521.18 o -9 8 1 4822.95 4813.62 194.31 o -6 8 1 12051.88 11993.88 323.89 o -3 8 1 14949.61 16297.10 461.13 o 0 8 1 6396.15 6240.77 231.35 o 3 8 1 6254.71 6566.21 337.84 o -11 9 1 31500.68 32276.96 1304.50 o -8 9 1 5660.11 5440.03 263.57 o -5 9 1 27837.22 27769.44 721.55 o -2 9 1 24938.54 24912.41 670.32 o 1 9 1 3774.20 3822.78 215.99 o -10 10 1 3190.91 3140.91 199.67 o -7 10 1 6025.75 6177.60 242.74 o -4 10 1 7809.67 7423.21 274.73 o -1 10 1 3957.16 4061.20 254.31 o 2 10 1 3424.67 3866.23 495.52 o -9 11 1 30395.12 31194.23 1115.60 o -6 11 1 11119.94 11398.23 447.39 o -3 11 1 6557.78 6759.93 257.10 o 0 11 1 24113.49 24192.14 1026.65 o -8 12 1 7643.59 8160.36 382.94 o -5 12 1 6247.58 6295.53 258.89 o -2 12 1 4627.71 4869.29 319.82 o -7 13 1 5196.58 5937.86 586.84 o 0 1 2 12837.85 12753.06 327.90 o -2 2 2 169374.72 204992.02 7815.87 o 1 2 2 23036.95 23135.63 535.85 o -4 3 2 41240.91 43844.65 876.01 o -1 3 2 22419.12 21940.54 568.19 o 2 3 2 28880.15 28676.56 644.23 o -6 4 2 31727.91 30859.25 697.97 o -3 4 2 35295.44 37279.22 1008.25 o 0 4 2 48994.53 48581.60 1209.62 o 3 4 2 21591.49 21361.56 527.93 o -8 5 2 11730.80 11517.09 295.82 o -5 5 2 39642.21 37928.03 898.37 o -2 5 2 28883.52 28965.49 731.50 o 1 5 2 10576.56 10789.90 297.41 o 4 5 2 17965.15 17304.23 553.00 o -10 6 2 7932.15 8079.55 344.28 o -7 6 2 10972.55 10926.26 295.81 o -4 6 2 32448.98 31138.92 792.67 o -1 6 2 8700.01 9076.90 291.98 o 2 6 2 11691.18 11674.43 353.72 o 5 6 2 11443.47 11188.06 438.06 o -12 7 2 7629.07 6798.48 568.77 o -9 7 2 43638.45 42290.55 1308.73 o -6 7 2 10856.93 10499.12 275.95 o -3 7 2 22870.91 22621.14 683.46 o 0 7 2 80176.73 80834.71 2193.51 o 3 7 2 7065.94 7308.45 289.54 o 6 7 2 14890.70 14593.76 1189.78 o -11 8 2 5074.61 5230.63 250.74 o -8 8 2 8162.68 7784.33 273.79 o -5 8 2 11036.36 11161.02 341.34 o -2 8 2 12066.62 11902.03 355.85 o 1 8 2 5798.81 5766.93 243.13 o 4 8 2 4779.39 4955.72 244.01 o -10 9 2 3577.38 3878.72 161.08 o -7 9 2 43358.73 43360.61 1456.31 o -4 9 2 18094.31 18042.54 569.17 o -1 9 2 5569.31 5394.11 193.42 o 2 9 2 21828.06 20902.29 814.31 o -12 10 2 3644.44 3555.61 408.13 o -9 10 2 2901.55 2919.18 270.08 o -6 10 2 10002.99 10090.80 321.87 o -3 10 2 6049.20 6303.15 222.31 o 0 10 2 2468.43 2667.05 145.70 o -11 11 2 23345.26 22489.62 1185.47 o -8 11 2 4411.26 4386.03 252.26 o -5 11 2 11448.21 11363.67 390.08 o -2 11 2 22885.35 23902.54 737.11 o -10 12 2 3487.67 4510.74 434.48 o -7 12 2 7512.19 7454.83 363.37 o -4 12 2 5075.44 5328.06 215.88 o -6 13 2 15052.30 15329.64 1101.33 o 0 0 3 15083.11 13001.37 510.74 o 1 1 3 18812.66 19463.64 452.59 o -1 2 3 17034.64 18059.61 468.56 o 2 2 3 74563.01 75581.66 2670.94 o -3 3 3 23969.45 23295.98 546.10 o 0 3 3 19836.34 19088.57 452.51 o 3 3 3 13572.72 13392.68 369.26 o -5 4 3 16101.99 15987.86 406.11 o -2 4 3 73146.88 74569.47 1913.85 o 1 4 3 14115.24 14432.34 377.21 o 4 4 3 16293.07 15515.36 459.30 o -7 5 3 20324.34 19455.91 499.93 o -4 5 3 19064.82 19979.81 465.73 o -1 5 3 16524.14 17404.74 450.95 o 2 5 3 23489.80 22690.34 651.93 o 5 5 3 9423.34 9354.41 303.62 o -9 6 3 10232.85 10224.96 290.55 o -6 6 3 10551.11 10828.64 299.14 o -3 6 3 13513.31 14337.56 369.32 o 0 6 3 9402.28 8871.00 272.15 o 3 6 3 11878.26 11208.72 389.62 o 6 6 3 8190.12 8058.55 363.14 o -11 7 3 19386.02 18479.40 866.11 o -8 7 3 13765.62 14532.40 406.93 o -5 7 3 21155.72 21563.29 583.92 o -2 7 3 23979.96 23333.68 653.52 o 1 7 3 12978.94 13126.45 374.92 o 4 7 3 17398.95 17650.22 592.60 o -10 8 3 4702.04 4811.03 200.71 o -7 8 3 11856.55 12693.98 401.04 o -4 8 3 16291.37 15800.26 457.79 o -1 8 3 10886.84 11329.33 366.35 o 2 8 3 4511.56 4468.21 200.13 o -12 9 3 4107.64 3736.50 352.06 o -9 9 3 23991.57 24946.16 872.24 o -6 9 3 9915.62 9927.89 342.75 o -3 9 3 12016.73 11682.68 351.87 o 0 9 3 22898.07 23000.75 734.37 o -11 10 3 2404.24 2458.85 140.13 o -8 10 3 5880.17 5953.70 267.23 o -5 10 3 7303.78 7253.47 256.37 o -2 10 3 5431.20 5328.11 185.50 o 1 10 3 2924.31 3242.74 167.97 o -10 11 3 2796.22 2962.04 274.42 o -7 11 3 19159.71 18458.35 667.80 o -4 11 3 17557.67 18037.13 533.05 o -1 11 3 3081.46 3142.99 156.31 o -6 12 3 9457.02 9939.34 378.60 o -3 12 3 5066.45 5128.60 334.27 o -1 1 4 15030.96 15505.35 350.85 o -3 2 4 14003.86 14131.27 331.56 o 0 2 4 101508.58 107505.44 3792.79 o -5 3 4 20709.63 19945.80 497.04 o -2 3 4 14819.13 14998.11 350.20 o 1 3 4 23802.82 25791.32 615.41 o -7 4 4 13657.85 13296.97 376.45 o -4 4 4 44544.38 44782.96 1129.91 o -1 4 4 19672.12 21495.48 652.14 o 2 4 4 25679.15 25977.25 731.24 o -9 5 4 16324.20 15804.04 478.43 o -6 5 4 9173.86 9323.97 269.40 o -3 5 4 20862.75 21030.70 529.43 o 0 5 4 39623.05 40335.78 1111.71 o 3 5 4 8916.35 8480.38 269.47 o -11 6 4 11003.72 10153.55 410.04 o -8 6 4 8507.90 8138.63 288.78 o -5 6 4 7879.72 8331.37 266.85 o -2 6 4 25422.16 25931.19 726.96 o 1 6 4 8344.28 8241.13 260.97 o 4 6 4 8084.13 8012.01 315.74 o -10 7 4 6361.21 6388.17 298.41 o -7 7 4 63562.35 62832.38 1877.12 o -4 7 4 14248.72 14634.46 410.01 o -1 7 4 8428.37 8220.98 260.39 o 2 7 4 35686.12 34411.55 991.46 o 5 7 4 5387.80 5946.55 595.23 o -12 8 4 3693.16 3845.25 434.68 o -9 8 4 4980.67 5119.26 223.13 o -6 8 4 9223.17 8987.74 273.53 o -3 8 4 8491.24 8255.88 263.78 o 0 8 4 4994.36 5050.83 182.26 o 3 8 4 4867.49 4633.85 249.10 o -11 9 4 18796.96 18782.88 1492.61 o -8 9 4 4955.62 5345.60 187.60 o -5 9 4 16471.60 16398.41 527.08 o -2 9 4 35963.75 35812.45 991.77 o 1 9 4 4320.54 4190.40 200.58 o -10 10 4 2682.34 3094.30 178.50 o -7 10 4 5425.42 5482.02 218.80 o -4 10 4 9956.38 9584.71 290.74 o -1 10 4 3527.34 3529.23 150.86 o -9 11 4 19625.99 18789.62 787.22 o -6 11 4 10779.20 10588.30 367.05 o -3 11 4 4039.85 3844.88 179.30 o -5 12 4 5161.18 5486.94 353.87 o 0 1 5 10729.69 10517.97 244.60 o -2 2 5 41406.96 43823.73 969.45 o 1 2 5 12100.07 13136.78 453.75 o -4 3 5 10523.08 9997.06 264.36 o -1 3 5 14667.71 16063.16 390.13 o 2 3 5 14708.32 14446.11 441.15 o -6 4 5 19127.35 18397.05 495.78 o -3 4 5 10709.05 10482.39 300.65 o 0 4 5 39876.76 40478.80 1112.43 o 3 4 5 11473.52 11048.65 346.21 o -8 5 5 11388.48 11920.48 373.40 o -5 5 5 21344.71 21428.43 606.13 o -2 5 5 16032.41 16113.68 442.09 o 1 5 5 16109.80 16751.45 471.96 o 4 5 5 19498.24 18311.83 554.87 o -10 6 5 6989.32 6687.15 289.95 o -7 6 5 8938.73 9033.22 334.03 o -4 6 5 19118.16 19522.72 598.70 o -1 6 5 14465.45 15313.12 463.60 o 2 6 5 6681.01 6305.01 228.22 o 5 6 5 9535.23 9000.55 369.58 o -9 7 5 17168.64 16890.92 623.93 o -6 7 5 10810.84 11401.51 320.79 o -3 7 5 11692.07 11564.92 342.40 o 0 7 5 9997.22 10210.03 320.32 o 3 7 5 5382.98 4966.03 207.60 o -11 8 5 4771.99 4639.04 502.99 o -8 8 5 2939.75 3222.73 138.83 o -5 8 5 9291.61 9911.54 363.80 o -2 8 5 7576.63 7463.63 233.56 o 1 8 5 3947.04 3873.79 161.85 o -10 9 5 3705.26 3616.22 177.63 o -7 9 5 17682.05 17589.80 564.84 o -4 9 5 19592.89 19201.84 612.51 o -1 9 5 4782.12 4672.50 169.94 o -9 10 5 3629.21 3524.80 199.50 o -6 10 5 7137.24 7082.06 290.39 o -3 10 5 4692.80 4651.98 177.81 o 0 10 5 2701.40 2914.45 316.29 o -8 11 5 4824.07 4953.42 279.20 o -5 11 5 9114.90 8958.71 329.25 o 0 0 6 130233.72 133989.45 5064.99 o 1 1 6 7554.34 7518.12 188.31 o -1 2 6 6596.85 6811.20 197.88 o 2 2 6 30381.30 30101.80 785.58 o -3 3 6 9602.84 9620.36 263.10 o 0 3 6 12819.97 13191.42 383.43 o 3 3 6 15938.00 15711.85 440.23 o -5 4 6 10183.41 10369.77 337.08 o -2 4 6 31220.96 31920.96 946.99 o 1 4 6 10836.72 10878.23 339.93 o 4 4 6 6820.14 6643.82 243.71 o -7 5 6 27634.99 27538.06 950.26 o -4 5 6 10270.93 10222.78 342.81 o -1 5 6 11571.50 11704.43 340.34 o 2 5 6 22611.24 22407.08 662.63 o 5 5 6 6124.47 5582.73 228.34 o -9 6 6 7883.71 7571.72 323.13 o -6 6 6 16589.79 15824.71 503.57 o -3 6 6 13067.58 13588.18 473.13 o 0 6 6 18606.85 18975.66 553.53 o 3 6 6 5528.88 5655.88 208.01 o -8 7 6 2790.71 3014.31 130.05 o -5 7 6 27384.42 26926.74 844.96 o -2 7 6 22806.44 23695.01 773.35 o 1 7 6 3987.89 3898.42 154.45 o -10 8 6 3306.16 3321.16 338.68 o -7 8 6 2512.22 2597.17 138.61 o -4 8 6 8139.70 8480.23 304.30 o -1 8 6 3974.30 3936.36 154.10 o 2 8 6 2841.12 2997.25 244.11 o -9 9 6 28664.88 26745.45 942.36 o -6 9 6 8629.13 8716.04 334.25 o -3 9 6 5626.02 5751.85 228.49 o 0 9 6 30651.72 28843.09 1411.24 o -8 10 6 3205.06 3266.11 255.26 o -5 10 6 6105.48 6151.67 264.42 o -2 10 6 3132.29 2904.01 328.17 o -1 1 7 3290.85 3157.52 102.73 o -3 2 7 7410.12 7175.22 231.19 o 0 2 7 31101.92 31667.58 807.94 o -5 3 7 10773.01 10615.54 330.87 o -2 3 7 8014.16 8012.97 288.67 o 1 3 7 9114.10 9436.09 288.82 o -7 4 7 11928.80 11897.03 413.52 o -4 4 7 19344.64 19022.65 666.41 o -1 4 7 8863.59 9309.98 319.08 o 2 4 7 12588.95 11868.06 381.60 o -9 5 7 12750.29 11567.94 411.14 o -6 5 7 10075.02 10003.09 363.05 o -3 5 7 11595.76 11477.59 412.52 o 0 5 7 7901.22 8291.32 266.23 o 3 5 7 9594.28 9185.32 293.58 o -8 6 7 6148.28 6447.44 274.57 o -5 6 7 8569.32 8403.83 345.02 o -2 6 7 13594.17 14015.16 675.42 o 1 6 7 6511.61 6501.81 259.19 o -7 7 7 7600.28 7627.79 306.33 o -4 7 7 12651.39 13181.74 738.31 o -1 7 7 7724.69 7327.21 317.13 o 2 7 7 13755.21 13827.90 839.99 o -6 8 7 6298.98 6351.91 309.53 o -3 8 7 7759.09 8253.79 324.05 o 0 8 7 4090.07 4075.15 199.65 o -5 9 7 12777.04 12513.10 557.95 o -2 9 7 13411.60 12740.26 1032.64 o 0 1 8 3542.78 3510.53 140.09 o -2 2 8 44302.14 43434.02 1465.17 o 1 2 8 7052.08 7039.31 220.33 o -4 3 8 10613.87 10376.46 419.36 o -1 3 8 6603.51 6573.05 269.09 o 2 3 8 10399.80 10330.56 322.30 o -6 4 8 11440.05 11077.05 432.01 o -3 4 8 8555.59 8481.45 346.93 o 0 4 8 15702.98 16563.74 541.13 o 3 4 8 10285.23 10192.13 370.20 o -8 5 8 4845.60 4495.58 423.30 o -5 5 8 12591.06 11755.83 440.76 o -2 5 8 10207.92 10549.72 403.32 o 1 5 8 4629.91 4738.16 185.08 o -7 6 8 5165.13 5462.63 269.67 o -4 6 8 12151.92 11671.48 436.31 o -1 6 8 3663.53 3981.50 205.24 o 2 6 8 5965.85 6358.15 407.10 o -6 7 8 5036.45 4782.36 239.73 o -3 7 8 10941.16 11692.67 573.68 o 0 7 8 31744.55 31616.73 1942.98 o -5 8 8 4366.42 4130.84 392.75 o -2 8 8 6004.48 6402.27 547.44 o 0 0 9 11037.38 11350.48 844.57 o 1 1 9 4536.62 4686.85 230.22 o -1 2 9 4036.94 4080.86 224.71 o 2 2 9 18317.32 17581.66 1074.94 o -3 3 9 6923.43 7305.73 291.88 o 0 3 9 4792.74 4969.64 217.93 o 3 3 9 5220.69 5096.59 317.41 o -5 4 9 6026.93 5998.32 312.36 o -2 4 9 18250.77 18202.71 652.96 o 1 4 9 4872.11 4979.42 212.30 o -4 5 9 7356.08 7023.77 278.88 o -1 5 9 5646.70 5905.62 249.36 o -3 6 9 4946.23 5127.59 283.05 o 0 6 9 3583.28 3794.50 372.30 o -1 1 10 4870.65 4400.68 413.00 o -3 2 10 3298.20 3521.60 366.33 o 0 2 10 24117.94 21765.15 1570.07 o -2 3 10 3909.29 4261.52 231.76 o