#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:26:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181044 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/24/2212401.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_2212401_Fobs loop_ _publ_author_name 'Yang, Hexiong' 'Costin, Gelu' 'Keogh, John' 'Lu, Ren' 'Downs, Robert T.' _publ_section_title ; Cobaltaustinite, CaCo(AsO~4~)(OH) ; _journal_coeditor_code WM2088 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i53 _journal_page_last i55 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.4919 _cell_length_b 8.9946 _cell_length_c 5.9158 _exptl_crystal_F_000 484.40 _reflns_d_resolution_high 0.6615 _cod_data_source_file wm2088Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cobalt-austinite in P212121' _shelx_refln_list_code 4 _shelx_f_calc_maximum 200.04 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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 7076.56 6885.17 289.27 o 4 0 0 9305.63 10991.22 462.94 o 6 0 0 4389.54 4128.37 187.80 o 8 0 0 10739.21 10239.04 783.75 o 10 0 0 131.96 43.85 113.39 o 1 1 0 2212.70 1691.56 58.82 o 2 1 0 5103.40 5477.31 180.62 o 3 1 0 5212.20 4445.20 126.31 o 4 1 0 68.98 64.29 20.41 o 5 1 0 8970.02 9172.40 276.40 o 6 1 0 2361.22 2283.06 89.26 o 7 1 0 164.63 218.43 39.01 o 8 1 0 73.15 -77.61 77.61 o 9 1 0 38.98 104.34 101.32 o 10 1 0 234.36 430.62 225.21 o 11 1 0 971.55 944.84 110.23 o 0 2 0 48.11 204.54 32.55 o 1 2 0 1919.45 1849.09 49.63 o 2 2 0 6830.73 6493.29 215.58 o 3 2 0 14.81 0.69 17.26 o 4 2 0 28033.35 29047.68 849.27 o 5 2 0 1665.93 1727.14 64.17 o 6 2 0 2534.82 2422.58 108.29 o 7 2 0 24.46 44.29 56.51 o 8 2 0 439.40 289.00 97.83 o 9 2 0 248.37 332.20 114.00 o 10 2 0 355.45 318.73 84.20 o 11 2 0 4.25 -20.44 105.24 o 1 3 0 31333.27 31242.09 753.63 o 2 3 0 8235.89 9688.71 269.00 o 3 3 0 870.39 1056.08 38.53 o 4 3 0 71.81 40.23 20.43 o 5 3 0 183.26 226.95 26.22 o 6 3 0 119.40 171.63 40.38 o 7 3 0 7640.80 8271.83 363.19 o 8 3 0 113.99 146.20 44.20 o 9 3 0 3442.54 3641.96 235.14 o 10 3 0 108.13 28.11 70.56 o 11 3 0 249.62 255.03 129.82 o 0 4 0 3226.77 2974.02 167.44 o 1 4 0 238.37 306.17 18.32 o 2 4 0 4986.07 4455.08 122.93 o 3 4 0 463.12 479.23 40.44 o 4 4 0 5872.40 5440.68 141.65 o 5 4 0 62.07 72.68 31.80 o 6 4 0 1170.35 1204.59 72.31 o 7 4 0 62.54 127.18 42.44 o 8 4 0 112.53 91.45 44.23 o 9 4 0 593.03 562.10 200.42 o 10 4 0 425.40 826.69 172.98 o 1 5 0 155.98 112.19 17.43 o 2 5 0 798.53 823.04 38.88 o 3 5 0 13870.85 13802.83 360.13 o 4 5 0 288.01 313.56 32.69 o 5 5 0 6215.24 6382.96 208.50 o 6 5 0 14.21 -7.44 46.12 o 7 5 0 136.52 123.99 47.17 o 8 5 0 426.88 403.97 65.66 o 9 5 0 13.02 -25.38 67.86 o 10 5 0 96.29 110.76 135.51 o 0 6 0 16312.01 15949.06 584.59 o 1 6 0 268.52 277.39 23.37 o 2 6 0 2361.18 2302.51 80.36 o 3 6 0 4.32 -15.16 25.79 o 4 6 0 1341.03 1352.92 57.53 o 5 6 0 235.08 152.93 54.84 o 6 6 0 977.05 1032.74 89.94 o 7 6 0 17.64 -49.57 52.08 o 8 6 0 5614.38 6258.83 297.84 o 9 6 0 39.29 30.34 84.48 o 10 6 0 134.18 165.95 156.77 o 1 7 0 682.44 658.22 36.21 o 2 7 0 826.16 735.55 59.33 o 3 7 0 5841.56 6062.24 182.77 o 4 7 0 185.02 64.03 46.69 o 5 7 0 1728.58 1787.68 143.97 o 6 7 0 878.61 744.75 85.89 o 7 7 0 199.04 220.54 68.98 o 8 7 0 196.86 224.18 69.07 o 9 7 0 87.27 147.77 103.54 o 0 8 0 3525.67 3300.78 144.06 o 1 8 0 137.60 139.75 30.23 o 2 8 0 1845.84 1900.58 91.10 o 3 8 0 55.27 15.52 33.46 o 4 8 0 8856.42 9239.84 364.00 o 5 8 0 19.58 31.28 64.50 o 6 8 0 50.93 -11.44 67.60 o 7 8 0 1.69 -4.29 94.49 o 8 8 0 407.46 516.91 112.01 o 9 8 0 18.09 57.82 172.85 o 1 9 0 7592.88 7935.48 353.02 o 2 9 0 440.19 516.22 59.58 o 3 9 0 69.45 31.71 52.47 o 4 9 0 19.51 -10.39 77.21 o 5 9 0 386.26 268.26 139.13 o 6 9 0 306.90 488.11 121.28 o 7 9 0 2463.37 2647.81 291.01 o 8 9 0 39.13 176.61 109.96 o 0 10 0 796.43 910.68 136.63 o 1 10 0 766.87 719.86 74.20 o 2 10 0 495.84 552.31 64.32 o 3 10 0 175.91 120.12 102.10 o 4 10 0 136.97 248.18 106.91 o 5 10 0 785.75 815.96 195.87 o 6 10 0 471.25 242.87 160.26 o 7 10 0 67.26 63.08 145.82 o 1 11 0 325.64 238.99 60.95 o 2 11 0 313.07 291.94 78.90 o 3 11 0 3546.58 4075.83 375.62 o 4 11 0 23.57 -13.41 126.28 o 5 11 0 2280.83 1803.60 274.13 o 6 11 0 24.36 211.57 183.24 o 0 12 0 2874.32 3045.54 282.58 o 1 12 0 152.80 152.86 58.40 o 2 12 0 343.72 355.70 130.55 o 3 12 0 364.90 449.39 151.12 o 4 12 0 311.55 370.02 164.74 o 5 12 0 43.19 76.57 168.41 o 1 13 0 613.56 829.93 152.20 o 2 13 0 75.46 89.98 119.69 o 3 13 0 1.72 88.65 128.35 o 1 0 1 49.83 46.26 19.65 o 2 0 1 29566.71 33341.29 1207.85 o 3 0 1 33.94 87.06 21.44 o 4 0 1 76.52 91.59 20.22 o 5 0 1 20.33 -19.71 32.36 o 6 0 1 15156.14 15743.07 663.77 o 7 0 1 331.11 269.53 36.99 o 8 0 1 54.84 35.44 56.83 o 9 0 1 301.72 271.12 64.74 o -9 1 1 88.38 85.72 84.85 o -8 1 1 755.62 680.00 51.32 o -7 1 1 804.42 662.17 51.73 o -6 1 1 543.75 585.75 50.13 o -5 1 1 1412.98 1433.99 53.30 o -4 1 1 1079.71 1084.70 49.17 o -3 1 1 1009.35 1081.43 49.43 o -2 1 1 244.49 274.28 17.69 o -1 1 1 3018.12 3202.27 92.29 o 0 1 1 3571.83 3695.91 88.63 o 1 1 1 3028.09 3221.08 111.34 o 2 1 1 269.05 383.36 50.17 o 3 1 1 858.33 849.54 58.85 o 4 1 1 1394.86 1426.94 58.08 o 5 1 1 1293.73 1209.52 56.87 o 6 1 1 521.55 465.65 61.27 o 7 1 1 752.26 766.01 74.69 o 8 1 1 514.64 443.00 78.62 o 9 1 1 43.60 161.37 65.08 o -9 2 1 1.21 -44.98 50.94 o -8 2 1 68.20 47.57 53.35 o -7 2 1 1135.85 1036.81 64.40 o -6 2 1 1759.43 1712.17 61.14 o -5 2 1 780.92 820.90 37.36 o -4 2 1 2.63 -0.19 16.92 o -3 2 1 951.49 983.04 32.68 o -2 2 1 10575.34 11673.72 282.49 o -1 2 1 1713.44 1780.39 45.93 o 0 2 1 502.63 562.88 25.09 o 1 2 1 1690.14 1719.34 76.88 o 2 2 1 10273.41 11467.31 498.88 o 3 2 1 697.48 692.84 51.04 o 4 2 1 5.79 41.89 34.26 o 5 2 1 641.57 657.72 36.44 o 6 2 1 1687.36 1532.00 81.98 o 7 2 1 1013.94 1035.76 141.33 o 8 2 1 55.85 -44.11 81.75 o 9 2 1 22.32 20.81 68.87 o -10 3 1 174.19 196.43 94.47 o -9 3 1 2236.71 2201.23 150.42 o -8 3 1 436.89 336.07 52.99 o -7 3 1 2735.02 2621.77 117.60 o -6 3 1 210.79 176.04 33.08 o -5 3 1 5649.26 5645.03 136.57 o -4 3 1 1742.66 1821.36 52.48 o -3 3 1 9157.42 9910.55 244.38 o -2 3 1 53.70 32.11 13.28 o -1 3 1 11345.49 11437.65 276.34 o 0 3 1 45.84 4.08 14.69 o 1 3 1 10938.37 11107.08 488.21 o 2 3 1 79.50 87.59 25.77 o 3 3 1 8973.92 9867.17 334.59 o 4 3 1 1695.76 1897.48 83.85 o 5 3 1 5451.44 5204.49 249.11 o 6 3 1 222.23 265.33 91.53 o 7 3 1 2643.43 2454.13 250.20 o 8 3 1 399.19 562.53 118.78 o 9 3 1 2156.28 1691.98 217.34 o 10 3 1 201.09 179.32 121.41 o -10 4 1 188.65 86.58 72.68 o -9 4 1 278.94 230.08 75.23 o -8 4 1 12.52 -28.01 58.92 o -7 4 1 773.64 823.70 61.33 o -6 4 1 719.62 684.48 40.83 o -5 4 1 93.19 96.05 20.03 o -4 4 1 358.47 357.25 25.06 o -3 4 1 1909.61 2020.73 53.32 o -2 4 1 1684.04 1697.82 48.93 o -1 4 1 97.06 37.19 15.96 o 0 4 1 107.82 80.25 21.60 o 1 4 1 92.27 35.17 22.79 o 2 4 1 1669.25 1652.28 80.53 o 3 4 1 1840.97 2035.25 96.96 o 4 4 1 354.06 330.71 47.69 o 5 4 1 179.53 65.06 84.94 o 6 4 1 780.77 869.08 138.31 o 7 4 1 522.18 656.17 136.03 o 8 4 1 12.70 -89.55 93.69 o 9 4 1 191.94 261.15 118.48 o 10 4 1 226.27 101.52 79.96 o -10 5 1 239.00 219.93 116.93 o -9 5 1 1457.46 1280.01 176.04 o -8 5 1 453.15 228.77 109.90 o -7 5 1 994.26 936.15 73.83 o -6 5 1 149.40 184.38 30.76 o -5 5 1 2795.05 2925.21 91.80 o -4 5 1 749.85 694.05 43.34 o -3 5 1 3964.67 3902.16 98.93 o -2 5 1 132.60 118.93 19.79 o -1 5 1 5092.07 4826.05 142.73 o 0 5 1 13.96 31.88 18.02 o 1 5 1 5008.94 4858.94 192.89 o 2 5 1 118.95 197.58 33.18 o 3 5 1 4035.45 4136.10 137.78 o 4 5 1 825.14 896.52 118.43 o 5 5 1 2624.91 2792.28 272.10 o 6 5 1 139.91 -8.15 99.38 o 7 5 1 979.53 1096.81 164.53 o 8 5 1 566.81 501.30 145.51 o 9 5 1 1374.35 1103.52 176.04 o 10 5 1 243.07 393.45 106.07 o -10 6 1 1324.77 1030.80 186.56 o -9 6 1 100.08 289.95 127.49 o -8 6 1 32.63 -40.83 99.12 o -7 6 1 400.81 441.01 75.05 o -6 6 1 3021.64 3117.33 114.48 o -5 6 1 326.49 315.04 34.65 o -4 6 1 91.14 51.31 27.92 o -3 6 1 510.47 570.89 33.92 o -2 6 1 9556.06 9552.25 240.68 o -1 6 1 624.93 698.38 40.41 o 0 6 1 205.80 216.93 25.23 o 1 6 1 674.79 658.79 48.63 o 2 6 1 9884.60 9597.04 325.53 o 3 6 1 383.48 308.08 57.57 o 4 6 1 72.11 -29.54 58.94 o 5 6 1 290.28 233.25 108.69 o 6 6 1 3164.40 3474.58 312.28 o 7 6 1 415.23 441.33 145.51 o 8 6 1 51.00 34.25 101.86 o 9 6 1 121.20 98.59 102.55 o 10 6 1 1420.48 1474.03 153.18 o -9 7 1 142.41 215.28 139.74 o -8 7 1 237.61 243.86 129.43 o -7 7 1 24.81 34.91 48.68 o -6 7 1 229.21 284.50 41.82 o -5 7 1 298.38 293.32 41.84 o -4 7 1 799.12 875.13 55.62 o -3 7 1 756.17 801.96 47.65 o -2 7 1 40.38 39.32 28.68 o -1 7 1 117.95 126.76 29.97 o 0 7 1 1868.92 1878.30 70.23 o 1 7 1 125.88 142.94 35.39 o 2 7 1 37.28 12.11 66.03 o 3 7 1 829.67 626.87 97.75 o 4 7 1 983.80 954.92 170.65 o 5 7 1 283.46 307.11 144.48 o 6 7 1 244.92 338.63 146.64 o 7 7 1 24.63 163.71 137.45 o 8 7 1 297.95 198.19 114.61 o 9 7 1 145.35 135.64 113.07 o -9 8 1 39.00 161.51 154.44 o -8 8 1 102.61 179.23 146.59 o -7 8 1 143.77 114.40 52.62 o -6 8 1 3871.26 4100.06 216.72 o -5 8 1 261.67 277.87 48.22 o -4 8 1 32.70 21.83 37.31 o -3 8 1 6.51 11.45 45.63 o -2 8 1 4713.73 4570.55 158.57 o -1 8 1 49.77 49.57 30.36 o 0 8 1 213.98 229.89 31.76 o 1 8 1 19.89 15.73 46.71 o 2 8 1 4745.06 4816.33 392.48 o 5 8 1 194.92 202.34 159.40 o 6 8 1 4014.49 4273.51 402.18 o 7 8 1 204.72 95.16 153.53 o 8 8 1 90.94 -5.30 148.70 o 9 8 1 58.72 178.71 154.44 o -8 9 1 156.71 299.69 165.13 o -7 9 1 895.48 912.89 117.81 o -6 9 1 34.03 49.95 75.17 o -5 9 1 1446.13 1357.00 79.72 o -4 9 1 286.37 345.13 52.91 o 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118.57 o 0 12 1 11.58 15.05 107.44 o 1 12 1 104.59 -43.55 122.53 o 2 12 1 1390.76 1381.85 222.35 o -3 13 1 109.27 147.88 94.80 o -2 13 1 12.12 -95.46 99.73 o -1 13 1 126.57 440.21 130.60 o 0 13 1 25.83 102.79 125.68 o 1 13 1 152.30 193.24 149.14 o 2 13 1 8.19 -146.29 146.29 o 3 13 1 107.67 211.96 183.20 o 0 0 2 7745.52 10429.94 470.53 o 1 0 2 211.34 285.85 40.13 o 2 0 2 9005.30 8952.78 300.13 o 3 0 2 3.04 30.20 19.10 o 4 0 2 25828.50 26265.62 1094.83 o 5 0 2 21.31 34.96 34.37 o 6 0 2 575.89 586.00 62.24 o 7 0 2 6.48 3.62 92.35 o 8 0 2 930.10 702.74 145.39 o 9 0 2 25.73 36.78 106.24 o 10 0 2 633.45 676.39 140.73 o -10 1 2 163.76 218.59 110.46 o -9 1 2 1543.84 1514.43 196.99 o -8 1 2 143.05 295.47 115.20 o -7 1 2 3506.50 3803.60 236.93 o -6 1 2 385.15 384.53 52.97 o -5 1 2 502.58 397.64 45.41 o -4 1 2 91.32 83.72 25.65 o -3 1 2 2978.50 2785.39 91.30 o -2 1 2 834.98 968.93 44.87 o -1 1 2 16299.44 16011.13 698.67 o 0 1 2 602.48 669.47 27.31 o 1 1 2 16379.31 16159.94 453.48 o 2 1 2 351.72 475.52 40.58 o 3 1 2 3167.71 2936.54 108.51 o 4 1 2 124.24 129.96 38.25 o 5 1 2 530.75 525.07 50.95 o 6 1 2 463.89 466.70 124.83 o 7 1 2 3536.28 3528.43 332.33 o 8 1 2 154.67 118.18 112.88 o 9 1 2 1572.73 1585.78 203.46 o 10 1 2 205.62 217.13 118.96 o 11 1 2 14.72 -72.56 127.36 o -10 2 2 210.97 194.62 128.70 o -9 2 2 314.15 129.95 110.46 o -8 2 2 4064.29 4066.94 355.06 o -7 2 2 89.45 91.80 62.24 o -6 2 2 1949.91 2159.26 105.75 o -5 2 2 2064.18 2273.93 105.12 o -4 2 2 125.20 62.87 26.79 o -3 2 2 360.48 346.26 26.32 o -2 2 2 6815.52 6252.66 192.90 o -1 2 2 3978.25 4239.29 121.72 o 0 2 2 9195.23 7365.33 211.88 o 1 2 2 3690.63 4013.76 115.66 o 2 2 2 6637.53 6288.45 215.66 o 3 2 2 300.46 267.04 44.43 o 4 2 2 171.12 127.42 46.30 o 5 2 2 2021.60 2119.35 117.96 o 6 2 2 1855.33 1877.14 106.70 o 7 2 2 49.94 26.68 71.81 o 8 2 2 3922.14 3874.82 362.56 o 9 2 2 299.12 196.35 121.63 o 10 2 2 190.54 372.47 135.99 o -9 3 2 216.39 62.39 100.11 o -8 3 2 71.44 46.82 98.39 o -7 3 2 712.86 706.55 95.69 o -6 3 2 12.06 6.98 23.32 o -5 3 2 11748.76 11951.24 364.73 o -4 3 2 367.54 330.01 26.39 o -3 3 2 27776.97 27569.08 760.80 o -2 3 2 440.10 478.68 24.53 o -1 3 2 1500.72 1820.27 55.18 o 0 3 2 42.47 16.86 12.30 o 1 3 2 1477.76 1809.86 73.55 o 2 3 2 481.08 484.76 36.13 o 3 3 2 27884.84 27811.85 1019.51 o 4 3 2 443.78 509.74 52.57 o 5 3 2 11978.88 12094.54 454.83 o 6 3 2 0.69 80.56 67.11 o 7 3 2 629.59 667.58 102.28 o 8 3 2 96.92 87.65 109.81 o 9 3 2 201.03 140.08 133.61 o 10 3 2 25.72 -26.13 121.97 o -9 4 2 678.86 694.36 101.50 o -8 4 2 1889.49 1839.48 132.17 o -7 4 2 148.59 170.49 35.98 o -6 4 2 1281.92 1344.56 72.47 o -5 4 2 620.28 667.34 42.65 o -4 4 2 141.47 134.14 23.82 o -3 4 2 1416.80 1490.22 55.62 o -2 4 2 4996.44 4686.34 114.83 o -1 4 2 578.12 597.19 29.75 o 0 4 2 15905.28 15251.02 380.81 o 1 4 2 523.82 499.80 40.06 o 2 4 2 5005.38 4579.95 169.28 o 3 4 2 1363.44 1368.88 137.43 o 4 4 2 95.59 21.80 62.63 o 5 4 2 622.49 742.86 59.18 o 6 4 2 1224.95 1546.76 191.86 o 7 4 2 143.22 222.73 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