#------------------------------------------------------------------------------ #$Date: 2023-07-05 05:09:30 +0300 (Wed, 05 Jul 2023) $ #$Revision: 284811 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/31/21/2312143.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_2312143 _cell_angle_alpha 90.000 _cell_angle_beta 107.010 _cell_angle_gamma 90.000 _cell_length_a 12.0206 _cell_length_b 5.0950 _cell_length_c 10.8527 _exptl_crystal_F_000 547.04 _reflns_d_resolution_high 0.7501 _cod_data_source_file dk5120latiumitesup2.hkl _cod_data_source_block latiumite _shelx_title ' nch-6230-latium-full in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 137.67 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 0 -6 0 5662.45 5689.63 92.33 o 1 -6 0 397.65 432.74 17.33 o 2 -6 0 214.03 231.01 12.56 o 3 -6 0 351.23 364.95 22.82 o 4 -6 0 1494.72 1481.52 46.82 o 5 -6 0 27.27 28.70 6.63 o 6 -6 0 360.29 380.71 16.94 o 7 -6 0 157.66 159.68 10.39 o 1 -5 0 74.49 79.01 6.53 o 2 -5 0 480.11 475.62 16.12 o 3 -5 0 1966.22 1984.16 47.91 o 4 -5 0 5.63 9.16 3.48 o 5 -5 0 66.21 72.47 9.11 o 6 -5 0 509.91 518.45 16.57 o 7 -5 0 3059.89 3124.28 55.46 o 8 -5 0 1256.95 1260.94 27.02 o 9 -5 0 12.55 10.51 2.63 o 10 -5 0 34.08 32.31 4.54 o 0 -4 0 18787.97 18091.64 140.02 o 1 -4 0 242.93 228.92 9.76 o 2 -4 0 239.23 258.53 10.37 o 3 -4 0 1250.01 1171.83 31.91 o 4 -4 0 4440.29 4289.62 64.26 o 5 -4 0 394.96 414.00 19.56 o 6 -4 0 181.88 179.83 8.64 o 7 -4 0 713.46 743.55 18.07 o 8 -4 0 352.06 351.68 12.77 o 9 -4 0 176.71 165.07 9.28 o 10 -4 0 71.74 72.89 6.62 o 11 -4 0 258.07 274.98 12.51 o 12 -4 0 1107.95 1139.78 26.59 o 1 -3 0 352.92 381.02 5.47 o 2 -3 0 716.49 754.09 9.78 o 3 -3 0 5022.54 5140.89 113.75 o 4 -3 0 517.05 478.08 17.80 o 5 -3 0 229.67 240.44 8.55 o 6 -3 0 198.03 203.55 8.14 o 7 -3 0 7257.16 7111.67 70.73 o 8 -3 0 1637.05 1646.47 33.73 o 9 -3 0 953.59 963.37 26.77 o 10 -3 0 371.54 397.74 17.86 o 11 -3 0 1264.22 1316.28 34.39 o 12 -3 0 7.23 5.19 2.38 o 13 -3 0 120.66 129.46 11.67 o 1 -2 0 1645.24 1756.97 17.81 o 2 -2 0 2709.39 2846.50 31.90 o 3 -2 0 1997.49 2249.23 19.20 o 4 -2 0 6141.96 6061.39 50.82 o 5 -2 0 927.94 921.47 19.58 o 6 -2 0 843.43 799.22 19.19 o 7 -2 0 760.96 806.17 20.36 o 8 -2 0 3237.90 3191.98 44.20 o 9 -2 0 1046.63 1066.46 26.45 o 10 -2 0 494.04 479.58 18.71 o 11 -2 0 200.15 191.31 12.50 o 12 -2 0 1914.36 1904.02 41.82 o 13 -2 0 1970.38 1944.73 42.96 o 14 -2 0 483.43 493.44 17.55 o 1 -1 0 208.75 198.57 3.53 o 2 -1 0 749.37 834.36 7.37 o 4 -1 0 1574.90 1666.50 11.69 o 5 -1 0 757.19 844.94 14.62 o 6 -1 0 2031.97 2055.42 24.95 o 7 -1 0 7387.96 7229.71 174.24 o 8 -1 0 3434.33 3350.68 43.99 o 9 -1 0 393.36 388.90 15.37 o 10 -1 0 873.78 850.33 24.29 o 11 -1 0 4137.47 4068.36 58.13 o 12 -1 0 44.71 40.19 4.48 o 13 -1 0 285.58 296.19 12.80 o 14 -1 0 303.81 308.37 13.79 o 15 -1 0 2703.56 2799.19 43.81 o 2 0 0 574.15 519.50 5.96 o 3 0 0 1153.69 1156.71 10.99 o 5 0 0 1627.25 1869.04 25.21 o 6 0 0 346.19 344.71 11.74 o 7 0 0 5015.50 5070.93 51.81 o 8 0 0 217.21 192.55 10.32 o 9 0 0 1020.47 1023.34 25.73 o 10 0 0 40.45 41.35 3.99 o 11 0 0 0.33 2.24 1.34 o 12 0 0 363.79 377.72 13.58 o 13 0 0 1353.97 1368.74 27.36 o 14 0 0 692.47 694.69 20.46 o 15 0 0 0.73 1.31 1.16 o 1 1 0 227.33 218.71 3.43 o 2 1 0 771.27 807.15 11.37 o 4 1 0 1581.53 1685.05 12.14 o 5 1 0 726.39 806.20 9.12 o 6 1 0 1939.68 1876.28 17.91 o 7 1 0 7452.43 7353.21 60.63 o 8 1 0 3415.89 3312.92 27.76 o 9 1 0 433.58 430.02 12.33 o 10 1 0 869.01 841.80 18.48 o 11 1 0 4093.20 3999.71 54.96 o 12 1 0 55.39 53.53 5.12 o 13 1 0 289.09 300.14 12.80 o 14 1 0 316.44 323.20 13.93 o 15 1 0 2710.77 2800.03 43.66 o 1 2 0 1770.65 1844.97 11.47 o 2 2 0 2681.61 2723.84 14.93 o 3 2 0 2060.57 2219.06 14.29 o 4 2 0 6196.35 5944.45 35.07 o 5 2 0 921.76 915.55 14.08 o 6 2 0 868.28 851.29 12.52 o 7 2 0 757.82 758.99 12.68 o 8 2 0 3248.67 3025.50 27.41 o 9 2 0 1035.64 1020.95 16.46 o 10 2 0 527.09 489.91 12.03 o 11 2 0 203.49 194.27 7.95 o 12 2 0 1966.36 1901.67 31.72 o 13 2 0 1974.31 1969.34 33.81 o 14 2 0 474.19 454.83 23.90 o 1 3 0 378.51 398.37 8.99 o 2 3 0 765.81 758.39 10.74 o 3 3 0 4958.91 4718.41 24.54 o 4 3 0 478.45 442.14 7.49 o 5 3 0 222.63 230.45 6.41 o 6 3 0 218.39 223.89 7.86 o 7 3 0 7227.14 7193.61 39.90 o 8 3 0 1631.36 1633.19 16.51 o 9 3 0 965.86 944.22 19.94 o 10 3 0 362.40 357.73 12.90 o 11 3 0 1282.61 1211.35 32.34 o 12 3 0 10.54 15.83 3.04 o 13 3 0 124.70 76.28 9.21 o 0 4 0 18952.99 18315.80 117.55 o 1 4 0 276.20 270.92 8.75 o 2 4 0 233.67 236.23 8.18 o 3 4 0 1171.70 1101.79 18.01 o 4 4 0 4455.94 4344.53 39.35 o 5 4 0 418.68 406.48 8.31 o 6 4 0 193.28 203.56 6.12 o 7 4 0 709.79 704.15 11.92 o 8 4 0 324.69 321.90 13.29 o 9 4 0 216.45 197.98 10.83 o 10 4 0 64.90 64.67 9.19 o 11 4 0 271.22 290.35 20.22 o 12 4 0 1101.73 1150.87 41.82 o 1 5 0 78.48 82.79 5.55 o 2 5 0 487.62 490.79 21.19 o 3 5 0 2000.27 1998.32 28.00 o 4 5 0 8.95 11.65 2.40 o 5 5 0 63.83 64.47 5.03 o 6 5 0 495.99 493.81 23.41 o 7 5 0 2987.50 3032.80 60.94 o 8 5 0 1240.76 1277.17 40.74 o 9 5 0 8.10 29.98 7.38 o 10 5 0 26.29 28.50 6.53 o 0 6 0 5573.04 5588.92 76.27 o 1 6 0 421.89 435.92 14.61 o 2 6 0 217.13 242.19 13.07 o 3 6 0 329.12 336.27 12.82 o 4 6 0 1470.13 1520.39 43.08 o 5 6 0 22.71 28.93 6.23 o 6 6 0 377.54 379.42 22.66 o 7 6 0 155.92 164.95 15.50 o -7 -6 1 722.74 734.72 22.47 o -6 -6 1 918.64 919.77 24.77 o -5 -6 1 81.00 81.54 10.70 o -4 -6 1 20.31 22.94 5.59 o -3 -6 1 137.07 148.69 10.19 o -2 -6 1 298.09 304.50 14.53 o -1 -6 1 779.05 791.18 23.48 o 0 -6 1 94.58 95.58 8.02 o 1 -6 1 180.68 187.37 11.33 o 2 -6 1 13.53 15.31 4.49 o 3 -6 1 258.12 256.56 19.27 o 4 -6 1 260.42 270.30 20.55 o 5 -6 1 569.79 593.46 19.54 o 6 -6 1 473.95 498.24 18.02 o -10 -5 1 540.42 553.74 18.70 o -9 -5 1 1370.40 1361.43 28.99 o -8 -5 1 65.15 64.45 6.03 o -7 -5 1 518.14 489.24 16.44 o -6 -5 1 97.28 97.14 7.08 o -5 -5 1 4.35 7.11 2.61 o -4 -5 1 133.35 132.92 12.13 o -3 -5 1 309.95 288.93 12.51 o -2 -5 1 648.67 635.82 25.75 o -1 -5 1 38.01 38.75 4.46 o 0 -5 1 23.60 22.87 3.41 o 1 -5 1 386.74 359.99 15.01 o 2 -5 1 29.35 35.75 6.40 o 3 -5 1 979.45 984.24 34.03 o 4 -5 1 574.66 560.80 25.84 o 5 -5 1 110.00 103.05 11.24 o 6 -5 1 313.39 312.86 12.81 o 7 -5 1 5.46 7.85 2.11 o 8 -5 1 296.49 307.62 13.29 o 9 -5 1 712.34 780.26 34.38 o -12 -4 1 571.22 599.88 19.08 o -11 -4 1 174.97 174.61 9.86 o -10 -4 1 183.70 194.28 10.08 o -9 -4 1 90.55 92.45 6.72 o -8 -4 1 65.84 67.87 5.57 o -7 -4 1 1476.43 1478.03 25.63 o -6 -4 1 1637.65 1613.88 26.27 o -5 -4 1 1824.53 1789.21 40.19 o -4 -4 1 733.89 718.90 24.68 o -3 -4 1 102.67 93.11 6.29 o -2 -4 1 93.36 90.47 6.01 o -1 -4 1 704.88 697.91 16.93 o 0 -4 1 351.50 337.24 11.87 o 1 -4 1 224.45 217.85 9.51 o 2 -4 1 11.07 11.56 6.63 o 3 -4 1 546.28 525.67 21.93 o 4 -4 1 182.37 176.66 12.90 o 5 -4 1 6.60 11.27 3.93 o 6 -4 1 1785.82 1812.49 37.81 o 7 -4 1 369.69 365.58 12.66 o 8 -4 1 66.19 71.50 5.81 o 9 -4 1 32.79 34.14 4.17 o 10 -4 1 107.61 117.36 7.87 o 11 -4 1 364.15 354.74 20.71 o 12 -4 1 45.09 47.49 8.06 o -14 -3 1 812.04 805.50 31.11 o -13 -3 1 66.40 63.57 8.34 o -12 -3 1 156.47 148.90 12.20 o -11 -3 1 704.27 732.11 26.01 o -10 -3 1 101.14 111.43 9.63 o -9 -3 1 2007.35 2067.98 40.50 o -8 -3 1 99.80 97.05 8.20 o -7 -3 1 1127.80 1122.46 28.25 o -6 -3 1 959.41 943.55 17.61 o -5 -3 1 590.25 583.72 13.35 o -4 -3 1 472.23 459.20 16.77 o -3 -3 1 677.09 690.43 14.55 o -2 -3 1 1391.30 1355.12 20.37 o -1 -3 1 768.75 807.17 14.81 o 0 -3 1 430.32 434.36 6.33 o 1 -3 1 1071.09 1087.33 18.30 o 2 -3 1 821.88 859.45 23.41 o 3 -3 1 1999.59 1958.72 37.06 o 4 -3 1 887.36 881.23 25.27 o 5 -3 1 97.10 104.77 7.20 o 6 -3 1 2012.98 2016.98 33.55 o 7 -3 1 158.85 159.42 9.62 o 8 -3 1 596.85 611.28 19.86 o 9 -3 1 496.48 512.11 18.94 o 10 -3 1 556.89 579.38 21.16 o 11 -3 1 0.80 6.73 2.22 o 12 -3 1 90.10 96.99 7.20 o 13 -3 1 398.79 429.37 24.61 o -14 -2 1 647.53 653.73 27.08 o -13 -2 1 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1711.57 15.78 o 4 1 1 724.00 798.87 7.33 o 5 1 1 417.80 429.68 6.76 o 6 1 1 1301.39 1283.80 12.81 o 7 1 1 32.34 28.00 2.37 o 8 1 1 830.41 785.46 25.11 o 9 1 1 885.48 855.32 17.59 o 10 1 1 1018.73 921.13 19.43 o 11 1 1 33.92 33.51 5.42 o 12 1 1 64.58 65.66 8.18 o 13 1 1 554.91 538.64 17.30 o 14 1 1 151.94 155.47 9.81 o -14 2 1 642.99 650.82 19.96 o -13 2 1 115.51 121.52 8.16 o -12 2 1 886.19 878.63 21.03 o -11 2 1 541.64 521.83 12.86 o -10 2 1 71.33 66.02 4.27 o -9 2 1 41.93 43.64 3.31 o -8 2 1 493.48 469.36 10.27 o -7 2 1 998.42 959.87 13.84 o -6 2 1 2193.81 2158.27 19.42 o -5 2 1 973.40 989.93 22.14 o -4 2 1 322.63 299.77 4.54 o -3 2 1 1759.07 1810.16 18.24 o -2 2 1 593.58 617.84 5.86 o -1 2 1 1597.67 1588.87 15.10 o 0 2 1 1326.12 1315.83 15.27 o 1 2 1 978.43 997.90 8.96 o 2 2 1 941.70 1003.67 11.61 o 3 2 1 1646.64 1595.23 11.89 o 4 2 1 1070.74 1047.71 10.15 o 5 2 1 805.43 788.08 11.58 o 6 2 1 3693.19 3605.02 36.62 o 7 2 1 303.31 293.46 8.07 o 8 2 1 545.51 526.14 11.43 o 9 2 1 655.10 636.07 19.75 o 10 2 1 102.77 98.89 6.86 o 11 2 1 794.02 789.99 27.72 o 12 2 1 9.03 13.68 3.77 o 13 2 1 312.40 295.89 18.74 o 14 2 1 111.60 104.08 11.64 o -14 3 1 810.70 788.04 30.27 o -13 3 1 73.23 74.90 12.72 o -12 3 1 135.85 121.06 8.06 o -11 3 1 686.47 657.65 18.43 o -10 3 1 112.72 112.13 7.00 o -9 3 1 2001.50 1986.92 28.25 o -8 3 1 104.45 96.49 5.73 o -7 3 1 1129.38 1119.68 14.38 o -6 3 1 939.61 922.93 12.17 o -5 3 1 575.03 600.65 12.71 o -4 3 1 472.00 446.02 7.19 o -3 3 1 677.56 673.20 7.96 o -2 3 1 1413.68 1391.50 17.56 o -1 3 1 756.58 776.38 12.79 o 0 3 1 481.06 487.79 9.97 o 1 3 1 1072.21 1059.51 14.59 o 2 3 1 814.44 824.40 9.98 o 3 3 1 2052.96 2038.16 16.24 o 4 3 1 955.21 941.01 11.14 o 5 3 1 101.95 104.96 3.79 o 6 3 1 2001.87 1997.46 17.61 o 7 3 1 160.59 156.59 4.64 o 8 3 1 602.92 577.50 12.65 o 9 3 1 494.25 496.91 12.35 o 10 3 1 538.55 507.49 15.88 o 11 3 1 1.12 9.02 2.12 o 12 3 1 78.96 67.64 19.08 o 13 3 1 381.70 232.44 16.71 o -12 4 1 554.44 561.72 28.75 o -11 4 1 183.20 166.57 15.15 o -10 4 1 178.83 179.58 15.05 o -9 4 1 85.10 79.99 9.65 o -8 4 1 61.60 61.92 4.75 o -7 4 1 1527.56 1514.58 23.35 o -6 4 1 1633.88 1566.99 23.16 o -5 4 1 1793.40 1754.10 24.25 o -4 4 1 741.14 736.15 15.21 o -3 4 1 124.35 125.36 6.43 o -2 4 1 95.93 91.49 5.14 o -1 4 1 700.05 690.55 14.12 o 0 4 1 355.84 347.56 13.38 o 1 4 1 233.85 225.67 7.96 o 2 4 1 13.44 10.29 1.65 o 3 4 1 527.56 506.64 9.11 o 4 4 1 183.06 185.89 6.55 o 5 4 1 5.82 6.24 1.09 o 6 4 1 1782.65 1767.42 32.20 o 7 4 1 411.20 398.79 12.34 o 8 4 1 70.27 69.70 4.63 o 9 4 1 34.87 36.27 3.46 o 10 4 1 108.14 111.35 12.23 o 11 4 1 363.73 369.27 23.12 o 12 4 1 45.90 49.49 8.74 o -10 5 1 561.04 603.15 30.16 o -8 5 1 54.92 55.15 8.62 o -7 5 1 519.14 533.65 25.21 o -6 5 1 99.31 100.37 6.44 o -5 5 1 3.97 5.39 1.67 o -4 5 1 134.54 136.54 7.38 o -3 5 1 324.51 319.31 11.20 o -2 5 1 657.43 640.58 15.83 o -1 5 1 39.67 38.46 3.86 o 0 5 1 34.30 35.10 3.60 o 1 5 1 368.53 354.24 11.50 o 2 5 1 24.01 22.56 2.81 o 3 5 1 972.22 994.64 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