#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/29/2232927.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_2232927_Fobs loop_ _publ_author_name 'Yang, Hexiong' 'Downs, Robert T.' 'Yang, Yongbo W.' _publ_section_title ; Lithiomarsturite, LiCa~2~Mn~2~Si~5~O~14~(OH) ; _journal_coeditor_code RU2015 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i73 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.874 _cell_angle_beta 94.465 _cell_angle_gamma 105.933 _cell_length_a 7.6467 _cell_length_b 11.7315 _cell_length_c 6.8100 _exptl_crystal_F_000 568.00 _reflns_d_resolution_high 0.6589 _[local]_cod_data_source_file ru2015Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lithiomarsturite in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.91 _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, -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 2 0 0 6.30 10.35 4.53 o 3 0 0 397.88 392.15 11.13 o 4 0 0 2754.88 2820.12 33.86 o 5 0 0 4264.70 4192.73 47.76 o 6 0 0 94.49 86.58 14.59 o 7 0 0 139.55 138.72 16.40 o 8 0 0 690.72 620.51 29.31 o 9 0 0 283.24 354.43 50.57 o 10 0 0 142.48 129.19 25.00 o 11 0 0 288.50 247.16 35.32 o -11 1 0 865.20 992.56 61.39 o -10 1 0 2.64 1.26 19.79 o -9 1 0 6.19 13.47 18.28 o -8 1 0 1040.09 1037.97 39.59 o -7 1 0 354.57 365.76 24.26 o -6 1 0 10.08 20.48 11.31 o -5 1 0 2193.63 2288.43 31.16 o -4 1 0 791.04 710.90 18.99 o -3 1 0 7718.43 7626.98 85.07 o -2 1 0 1135.23 1167.68 24.04 o 2 1 0 569.18 584.81 11.56 o 3 1 0 14153.17 16065.57 138.95 o 4 1 0 28.76 49.20 7.66 o 5 1 0 4521.36 4699.22 53.15 o 6 1 0 795.97 728.49 27.45 o 7 1 0 54.54 83.03 15.46 o 8 1 0 696.51 671.91 45.41 o 9 1 0 324.85 332.09 30.21 o 10 1 0 79.74 73.67 23.72 o -11 2 0 376.44 342.94 33.50 o -10 2 0 149.03 108.82 23.19 o -9 2 0 53.69 75.65 19.77 o -8 2 0 1.50 -14.00 14.00 o -7 2 0 14.10 18.54 11.96 o -6 2 0 376.16 343.99 26.42 o -5 2 0 58.73 70.50 8.98 o -4 2 0 1.08 2.31 5.97 o -3 2 0 14669.93 14280.06 133.54 o -2 2 0 5418.45 5308.82 47.75 o -1 2 0 240.18 237.37 5.44 o 0 2 0 127.35 163.22 4.73 o 1 2 0 768.40 778.62 15.70 o 2 2 0 55181.81 54735.50 489.51 o 3 2 0 48.82 37.94 6.79 o 4 2 0 302.05 360.51 14.27 o 5 2 0 2.99 4.10 8.43 o 6 2 0 615.24 597.16 26.05 o 7 2 0 1265.69 1267.61 36.70 o 8 2 0 228.53 280.11 23.55 o 9 2 0 0.88 6.39 19.56 o 10 2 0 430.16 455.89 46.48 o -11 3 0 123.34 123.49 29.72 o -10 3 0 112.20 95.68 22.16 o -9 3 0 2316.10 2172.67 66.49 o -8 3 0 10.87 5.55 14.96 o -7 3 0 147.60 120.43 14.69 o -6 3 0 2004.98 2048.05 44.33 o -5 3 0 2.57 -7.54 8.20 o -4 3 0 4266.20 4930.55 53.66 o -3 3 0 526.50 498.87 13.21 o -2 3 0 838.10 787.12 13.11 o -1 3 0 2345.64 2186.37 21.29 o 0 3 0 953.52 1031.63 14.67 o 1 3 0 1421.29 1470.83 22.17 o 2 3 0 2004.86 1687.17 25.83 o 3 3 0 326.65 329.78 13.83 o 4 3 0 211.89 213.28 12.75 o 5 3 0 1368.81 1433.29 42.95 o 6 3 0 237.25 245.50 21.63 o 7 3 0 3584.33 3597.59 65.16 o 8 3 0 23.14 23.92 16.23 o 9 3 0 73.35 82.62 24.36 o 10 3 0 1834.51 1888.47 86.18 o -11 4 0 142.35 154.09 38.40 o -10 4 0 7.46 4.59 21.57 o -9 4 0 239.72 216.26 30.51 o -8 4 0 0.31 2.24 14.50 o -7 4 0 35.09 44.48 14.20 o -6 4 0 99.41 125.49 15.17 o -5 4 0 137.05 176.28 18.23 o -4 4 0 737.11 707.96 19.98 o -3 4 0 3309.85 3500.77 39.18 o -2 4 0 682.21 609.15 18.04 o -1 4 0 48706.16 50199.84 409.54 o 0 4 0 886.29 893.95 16.84 o 1 4 0 2.78 20.16 6.47 o 2 4 0 0.71 0.53 6.33 o 3 4 0 908.36 957.35 20.70 o 4 4 0 6822.03 6778.07 87.13 o 5 4 0 782.39 770.90 22.91 o 6 4 0 10.11 -2.65 13.06 o 7 4 0 573.99 531.12 29.07 o 8 4 0 342.98 318.07 35.28 o 9 4 0 133.88 154.20 26.41 o 10 4 0 16.67 36.17 25.24 o -11 5 0 137.00 151.85 24.94 o -10 5 0 65.11 100.84 21.39 o -9 5 0 11.65 10.31 18.85 o -8 5 0 93.06 74.12 20.68 o -7 5 0 729.92 756.63 36.87 o -6 5 0 0.78 12.61 11.54 o -5 5 0 343.26 313.74 15.47 o -4 5 0 6356.59 6657.33 119.25 o -3 5 0 46.33 65.78 8.51 o -2 5 0 17621.29 20033.22 186.09 o -1 5 0 41.90 53.65 6.22 o 1 5 0 9.34 16.68 6.61 o 2 5 0 498.37 572.29 18.16 o 3 5 0 773.61 803.02 21.97 o 4 5 0 9522.47 9322.80 94.66 o 5 5 0 1.60 -10.23 10.23 o 6 5 0 54.98 37.03 14.71 o 7 5 0 786.82 720.70 33.99 o 8 5 0 625.75 662.69 35.50 o 9 5 0 1074.14 995.11 52.75 o -11 6 0 3.20 5.82 18.50 o -10 6 0 14.27 4.79 17.51 o -9 6 0 84.03 89.98 20.24 o -8 6 0 61.22 60.77 19.90 o -7 6 0 46.24 43.61 16.76 o -6 6 0 196.08 198.70 17.13 o -5 6 0 369.49 395.85 17.32 o -4 6 0 2600.25 2652.77 40.27 o -3 6 0 460.73 484.40 17.35 o -2 6 0 124.67 123.51 9.03 o -1 6 0 683.91 863.04 18.13 o 0 6 0 78.55 58.60 7.54 o 1 6 0 45551.76 45390.39 415.20 o 2 6 0 330.83 316.67 15.28 o 3 6 0 303.76 295.50 15.29 o 4 6 0 119.46 96.48 12.28 o 5 6 0 225.34 253.44 18.86 o 6 6 0 939.86 959.08 39.91 o 7 6 0 13.46 17.74 17.28 o 8 6 0 68.60 56.16 22.03 o 9 6 0 1009.30 1114.78 59.31 o -11 7 0 1423.47 1386.73 50.85 o -10 7 0 599.32 558.49 34.05 o -9 7 0 246.29 224.99 28.54 o -8 7 0 33.77 28.37 18.42 o -7 7 0 138.75 124.67 21.49 o -6 7 0 99.49 110.84 16.09 o -5 7 0 28.21 4.04 10.92 o -4 7 0 405.87 468.28 18.51 o -3 7 0 6.57 25.71 6.82 o -2 7 0 870.73 927.72 33.30 o -1 7 0 133.47 159.16 10.02 o 0 7 0 3833.83 4074.72 47.01 o 1 7 0 905.59 856.94 24.67 o 2 7 0 506.36 515.08 18.46 o 3 7 0 23.92 40.79 10.59 o 4 7 0 710.59 720.17 32.11 o 5 7 0 36.34 51.20 13.74 o 6 7 0 3257.20 3261.28 65.62 o 7 7 0 291.86 301.46 27.75 o 8 7 0 71.45 45.41 21.87 o -11 8 0 1920.72 1935.50 57.12 o -10 8 0 803.60 799.59 48.48 o -9 8 0 0.59 3.43 18.54 o -8 8 0 63.42 77.11 20.92 o -7 8 0 201.98 197.04 23.85 o -6 8 0 1226.82 1329.48 112.53 o -5 8 0 463.10 457.43 22.91 o -4 8 0 446.74 482.28 26.82 o -3 8 0 359.09 370.73 17.02 o -2 8 0 2492.06 2552.15 37.48 o -1 8 0 100.85 78.24 9.38 o 0 8 0 5.02 0.24 8.83 o 1 8 0 544.38 483.02 17.87 o 2 8 0 417.24 369.42 17.97 o 3 8 0 8737.65 8696.09 93.43 o 4 8 0 8.34 25.61 11.72 o 5 8 0 14.30 20.90 14.36 o 6 8 0 45.98 41.77 17.67 o 7 8 0 0.11 -20.51 20.51 o 8 8 0 441.47 465.23 40.65 o -11 9 0 197.48 173.29 30.94 o -10 9 0 36.67 16.78 21.29 o -9 9 0 618.41 584.43 40.66 o -8 9 0 1763.58 1763.73 113.63 o -7 9 0 591.60 588.08 36.34 o -6 9 0 202.64 211.18 23.42 o -5 9 0 119.55 127.43 15.97 o -4 9 0 26.36 46.47 12.76 o -3 9 0 904.54 1024.36 26.94 o -2 9 0 579.43 555.04 19.92 o -1 9 0 1106.61 1058.70 22.86 o 0 9 0 225.35 200.49 13.29 o 1 9 0 1083.54 996.99 33.34 o 2 9 0 965.88 1031.90 26.68 o 3 9 0 2589.29 2532.45 49.87 o 4 9 0 616.63 597.18 27.52 o 5 9 0 24.81 60.67 21.78 o 6 9 0 313.46 327.83 33.39 o 7 9 0 17.14 -10.70 22.91 o -11 10 0 17.95 10.51 32.07 o -10 10 0 16.81 20.95 27.92 o -9 10 0 1138.02 1010.71 49.71 o -8 10 0 311.68 357.08 35.11 o -7 10 0 688.08 570.01 37.12 o -6 10 0 311.22 292.32 27.55 o -5 10 0 4.72 15.46 16.22 o -4 10 0 4490.37 4480.27 66.19 o -3 10 0 29.11 23.34 11.50 o -2 10 0 2072.23 1900.98 43.26 o -1 10 0 423.41 415.09 19.60 o 0 10 0 6188.52 6260.83 78.67 o 1 10 0 37.33 47.02 12.47 o 2 10 0 759.18 759.97 38.23 o 3 10 0 30.39 44.36 14.24 o 4 10 0 94.76 87.22 19.11 o 5 10 0 1285.77 1197.63 55.34 o 6 10 0 6.41 28.12 24.14 o 7 10 0 65.15 66.05 41.11 o -10 11 0 128.62 96.70 68.57 o -9 11 0 455.34 449.96 38.31 o -8 11 0 246.36 249.36 30.30 o -7 11 0 442.10 413.68 34.17 o -6 11 0 225.17 168.44 24.81 o -5 11 0 0.45 4.98 16.81 o -4 11 0 243.66 250.28 18.64 o -3 11 0 366.15 330.41 24.58 o -2 11 0 122.69 88.08 14.19 o -1 11 0 4678.75 4640.26 72.13 o 0 11 0 40.90 27.91 13.72 o 1 11 0 757.94 854.72 35.07 o 2 11 0 52.83 55.24 15.01 o 3 11 0 13.94 27.84 14.97 o 4 11 0 188.85 190.72 30.65 o 5 11 0 2062.24 2222.60 180.96 o 6 11 0 284.29 329.69 36.81 o -10 12 0 1.88 41.92 23.42 o -9 12 0 2.86 20.52 21.41 o -8 12 0 163.30 173.36 27.76 o -7 12 0 1901.84 1913.46 63.49 o -6 12 0 120.97 115.57 23.42 o -5 12 0 689.09 717.90 65.80 o -4 12 0 297.36 259.47 34.25 o -3 12 0 46.90 39.06 13.89 o -2 12 0 742.73 667.38 29.36 o -1 12 0 59.59 81.45 15.86 o 0 12 0 40.62 29.90 23.31 o 1 12 0 8.48 33.06 15.32 o 2 12 0 2980.21 2884.99 61.71 o 3 12 0 54.23 36.89 22.07 o 4 12 0 442.44 435.82 90.47 o 5 12 0 54.09 -13.62 32.07 o 6 12 0 34.11 17.65 32.00 o -9 13 0 540.32 547.48 44.51 o -8 13 0 497.77 535.92 42.21 o -7 13 0 0.10 3.71 20.92 o -6 13 0 105.34 112.46 24.72 o -5 13 0 86.45 91.25 23.45 o -4 13 0 243.23 223.57 23.59 o -3 13 0 401.41 348.34 26.91 o -2 13 0 17.16 -5.90 14.66 o -1 13 0 52.16 68.23 16.51 o 0 13 0 266.62 245.51 23.62 o 1 13 0 2110.74 2196.38 69.35 o 2 13 0 107.52 110.41 21.22 o 3 13 0 399.83 422.59 37.60 o 4 13 0 1.00 1.73 30.41 o 5 13 0 98.64 101.90 37.53 o -9 14 0 1003.03 1050.91 58.94 o -8 14 0 74.35 55.53 25.20 o -7 14 0 14.81 -16.35 20.92 o -6 14 0 64.34 98.93 28.48 o -5 14 0 2626.66 2552.75 77.20 o -4 14 0 12.26 27.21 18.12 o -3 14 0 858.46 908.42 42.23 o -2 14 0 186.07 161.39 23.46 o -1 14 0 264.27 286.73 24.74 o 0 14 0 40.15 16.10 21.29 o 1 14 0 816.32 768.36 44.85 o 2 14 0 184.42 219.11 31.18 o 3 14 0 32.37 31.39 34.31 o 4 14 0 492.01 463.01 52.56 o -8 15 0 811.94 896.54 55.59 o -7 15 0 400.40 326.64 41.20 o -6 15 0 633.24 654.62 46.90 o -5 15 0 75.29 99.00 26.51 o -4 15 0 147.06 186.19 25.35 o -3 15 0 78.93 72.11 21.60 o -2 15 0 813.44 894.51 46.23 o -1 15 0 205.17 234.06 28.62 o 0 15 0 4.35 21.12 18.59 o 1 15 0 166.03 169.10 24.58 o 2 15 0 589.75 623.47 46.06 o 3 15 0 1084.38 1156.01 61.87 o -7 16 0 421.24 385.99 40.04 o -6 16 0 679.77 657.45 49.26 o -5 16 0 648.27 696.16 59.72 o -4 16 0 44.20 58.53 22.15 o -3 16 0 3012.35 2851.49 73.91 o -2 16 0 196.57 224.31 33.58 o -1 16 0 480.91 478.29 38.42 o 0 16 0 19.01 22.09 22.26 o 1 16 0 761.74 800.16 50.59 o -6 17 0 355.95 344.59 57.23 o -5 17 0 132.67 71.10 40.92 o -4 17 0 3.70 9.98 21.31 o -3 17 0 734.04 762.15 46.05 o -2 17 0 0.86 27.53 23.37 o -1 17 0 120.18 116.84 28.32 o 0 17 0 1140.87 1061.55 70.26 o 0 -17 1 281.58 231.09 32.63 o 1 -17 1 0.92 1.97 27.30 o 2 -17 1 314.78 362.31 33.99 o 3 -17 1 137.12 90.14 24.97 o 4 -17 1 521.25 428.65 34.99 o 5 -17 1 82.08 110.31 29.03 o 6 -17 1 18.15 38.04 25.89 o -2 -16 1 257.77 304.13 67.46 o -1 -16 1 128.60 100.62 36.76 o 0 -16 1 0.31 12.33 22.26 o 1 -16 1 834.79 931.49 49.59 o 2 -16 1 140.54 137.67 25.41 o 3 -16 1 3351.62 3541.47 81.36 o 4 -16 1 93.25 94.09 22.02 o 5 -16 1 32.60 32.46 23.99 o 6 -16 1 0.33 -8.76 26.27 o 7 -16 1 60.27 88.47 39.81 o -3 -15 1 1643.53 1708.50 67.09 o -2 -15 1 7.25 -11.43 21.37 o -1 -15 1 156.30 157.09 27.51 o 0 -15 1 1723.92 1746.81 71.03 o 1 -15 1 1.22 8.01 21.83 o 2 -15 1 539.46 542.96 62.81 o 3 -15 1 36.55 26.87 18.99 o 4 -15 1 844.26 867.90 78.01 o 5 -15 1 135.39 93.41 26.20 o 6 -15 1 542.65 525.03 40.61 o 7 -15 1 1.24 14.83 43.96 o 8 -15 1 283.03 196.85 44.24 o -4 -14 1 4.83 42.20 26.18 o -3 -14 1 528.09 514.25 42.70 o -2 -14 1 5.96 11.71 18.76 o -1 -14 1 91.99 101.50 21.10 o 0 -14 1 2034.47 2014.82 51.89 o 1 -14 1 2.56 -16.65 16.65 o 2 -14 1 60.01 74.22 19.06 o 3 -14 1 632.83 651.77 62.91 o 4 -14 1 360.51 327.45 48.38 o 5 -14 1 5369.40 5395.07 178.61 o 6 -14 1 43.76 90.27 22.48 o 7 -14 1 365.22 455.22 37.87 o 8 -14 1 13.15 22.67 30.41 o 9 -14 1 10.64 11.06 30.97 o -5 -13 1 78.25 62.00 34.40 o -4 -13 1 0.46 -4.53 23.22 o -3 -13 1 2883.50 3086.17 81.19 o -2 -13 1 403.03 365.63 28.25 o -1 -13 1 1331.10 1336.60 43.65 o 0 -13 1 0.16 5.37 14.76 o 1 -13 1 877.22 885.69 70.79 o 2 -13 1 2363.50 2160.63 61.86 o 3 -13 1 96.65 88.19 17.49 o 4 -13 1 28.72 7.18 17.33 o 5 -13 1 114.54 116.07 22.85 o 6 -13 1 395.58 388.81 33.39 o 7 -13 1 117.25 117.05 24.24 o 8 -13 1 193.63 158.52 26.39 o 9 -13 1 9.79 16.04 31.52 o -6 -12 1 1051.74 1102.10 114.74 o -5 -12 1 8.74 -0.26 27.51 o -4 -12 1 66.45 78.76 25.29 o -3 -12 1 161.18 108.23 20.90 o -2 -12 1 0.44 -4.17 14.44 o -1 -12 1 10.80 3.94 17.16 o 0 -12 1 47.40 57.77 15.65 o 1 -12 1 72.65 68.45 15.35 o 2 -12 1 8500.54 8458.67 110.77 o 3 -12 1 44.00 45.50 15.64 o 4 -12 1 57.97 32.23 15.00 o 5 -12 1 0.60 12.17 16.81 o 6 -12 1 227.62 258.11 28.48 o 7 -12 1 2522.00 2539.94 70.33 o 8 -12 1 200.17 209.42 27.34 o 9 -12 1 365.07 335.65 47.55 o 10 -12 1 71.24 136.03 41.47 o -6 -11 1 15.36 30.77 39.54 o -5 -11 1 248.93 342.73 35.17 o -4 -11 1 1808.87 1829.30 60.53 o -3 -11 1 28.49 28.14 16.57 o -2 -11 1 239.12 239.18 22.50 o -1 -11 1 2508.15 2580.32 52.54 o 0 -11 1 117.46 100.95 15.67 o 1 -11 1 728.10 818.24 30.46 o 2 -11 1 138.82 144.20 15.24 o 3 -11 1 258.12 237.09 19.79 o 4 -11 1 115.78 112.28 16.37 o 5 -11 1 46.97 37.88 17.60 o 6 -11 1 77.14 114.87 20.52 o 7 -11 1 517.08 492.52 55.30 o 8 -11 1 129.15 154.15 34.01 o 9 -11 1 1.37 -12.72 27.10 o 10 -11 1 37.00 46.45 33.73 o -7 -10 1 270.02 189.98 38.26 o -6 -10 1 45.18 46.15 32.07 o -5 -10 1 149.36 181.23 24.26 o -4 -10 1 199.44 212.42 20.48 o -3 -10 1 97.11 98.38 15.84 o -2 -10 1 158.26 184.01 18.82 o -1 -10 1 571.17 563.59 26.45 o 0 -10 1 110.01 99.74 14.65 o 1 -10 1 186.77 176.95 15.64 o 2 -10 1 240.14 213.90 16.23 o 3 -10 1 139.73 163.92 13.81 o 4 -10 1 19098.71 19195.15 242.61 o 5 -10 1 0.07 -6.35 19.35 o 6 -10 1 43.91 52.44 17.19 o 7 -10 1 87.18 92.81 19.93 o 8 -10 1 959.75 927.31 41.57 o 9 -10 1 812.61 761.13 48.66 o 10 -10 1 4.42 -17.99 17.99 o -8 -9 1 514.80 528.63 82.39 o -7 -9 1 1808.78 1831.12 65.21 o -6 -9 1 12.99 1.69 40.66 o -5 -9 1 186.59 182.28 22.91 o -4 -9 1 773.47 768.84 30.84 o -3 -9 1 495.37 517.21 24.79 o -2 -9 1 1232.50 1262.38 31.32 o -1 -9 1 8.49 16.78 10.50 o 0 -9 1 70.23 87.92 11.85 o 1 -9 1 3265.79 3250.57 51.42 o 2 -9 1 43.24 33.10 10.30 o 3 -9 1 2764.81 2888.28 57.23 o 4 -9 1 211.84 215.63 15.32 o 5 -9 1 20.59 11.49 13.88 o 6 -9 1 72.55 78.52 17.58 o 7 -9 1 488.06 584.54 33.39 o 8 -9 1 6.86 12.54 16.59 o 9 -9 1 1904.08 1909.44 63.87 o 10 -9 1 9.65 19.08 20.72 o 11 -9 1 19.52 19.35 30.97 o -8 -8 1 579.73 642.64 47.59 o -7 -8 1 566.69 561.76 42.53 o -6 -8 1 55.66 52.00 21.57 o -5 -8 1 3.67 -4.08 15.58 o -4 -8 1 0.16 5.52 11.25 o -3 -8 1 88.29 106.92 12.97 o -2 -8 1 296.43 260.34 14.97 o -1 -8 1 31.51 26.99 9.30 o 0 -8 1 84.98 94.75 9.68 o 1 -8 1 4955.34 4983.33 58.36 o 2 -8 1 298.05 293.21 13.20 o 3 -8 1 498.20 486.97 18.65 o 4 -8 1 134.10 118.29 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