#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:12:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180980 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/60/2206022.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_2206022_Fobs loop_ _publ_author_name 'Weil, Matthias' _publ_section_title ; Parawollastonite-type Cd~3~[Si~3~O~9~] ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i102 _journal_page_last i104 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.791 _cell_angle_gamma 90.000 _cell_length_a 6.9463 _cell_length_b 7.2563 _cell_length_c 15.0697 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.6859 _cod_data_source_file mg6035Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CdSiO3 in P2(1)/c, isotyp zu Pseudowollastonit' _shelx_refln_list_code 4 _shelx_f_calc_maximum 577.64 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, 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 63132.37 68818.59 4623.60 o 3 0 0 31214.17 34297.44 983.54 o 4 0 0 221867.25 162714.17 8217.53 o 5 0 0 12054.83 12530.19 360.42 o 6 0 0 26524.57 27413.49 785.40 o 7 0 0 6431.10 6451.69 323.22 o 8 0 0 32858.39 33895.97 1660.58 o 9 0 0 4461.71 4371.58 226.49 o 10 0 0 7647.40 8019.28 406.21 o 1 1 0 296.19 334.99 7.54 o 2 1 0 1039.74 1084.48 25.05 o 3 1 0 370.79 405.12 10.98 o 4 1 0 4622.63 4871.65 107.57 o 5 1 0 32.64 50.56 3.67 o 6 1 0 1402.53 1346.22 36.51 o 7 1 0 359.03 359.22 19.73 o 8 1 0 1461.63 1471.33 58.71 o 9 1 0 557.01 546.74 31.01 o 1 2 0 0.07 -2.38 2.38 o 2 2 0 6.49 -10.37 10.37 o 3 2 0 2.09 -2.25 2.25 o 4 2 0 22.41 -3.18 3.18 o 5 2 0 0.72 -1.89 3.07 o 6 2 0 0.91 2.70 4.13 o 7 2 0 5.69 2.33 6.33 o 8 2 0 3.25 11.08 11.01 o 9 2 0 0.02 11.20 9.05 o 1 3 0 172.67 235.87 9.94 o 2 3 0 112.10 132.76 4.76 o 3 3 0 1243.47 1270.75 27.65 o 4 3 0 2778.30 2831.43 59.36 o 5 3 0 3.04 9.10 3.89 o 6 3 0 540.17 505.68 17.25 o 7 3 0 493.34 485.97 20.85 o 8 3 0 3840.17 3923.15 118.52 o 9 3 0 53.74 51.56 11.94 o 1 4 0 14224.27 14999.07 304.19 o 2 4 0 28478.74 30248.49 612.53 o 3 4 0 16016.20 16116.72 327.29 o 4 4 0 133798.69 128960.56 3779.23 o 5 4 0 4387.37 4298.56 144.80 o 6 4 0 10776.51 10533.69 264.18 o 7 4 0 3907.07 3888.48 117.70 o 8 4 0 24487.39 25001.39 718.09 o 9 4 0 3013.62 2899.57 155.52 o 1 5 0 212.66 209.71 7.00 o 2 5 0 819.84 840.04 19.45 o 3 5 0 603.22 572.81 14.34 o 4 5 0 1671.34 1618.85 39.22 o 5 5 0 76.88 80.15 6.41 o 6 5 0 1483.02 1361.13 58.85 o 7 5 0 130.49 148.73 13.96 o 8 5 0 359.34 336.38 21.91 o 0 6 0 190.16 213.48 10.95 o 1 6 0 0.32 -0.38 3.00 o 2 6 0 12.14 15.70 3.50 o 3 6 0 10.15 10.79 3.82 o 4 6 0 85.07 96.37 6.53 o 5 6 0 0.06 1.05 4.72 o 6 6 0 13.64 15.08 6.41 o 7 6 0 32.78 33.65 10.28 o 8 6 0 19.98 20.71 10.73 o 1 7 0 44.59 51.71 4.70 o 2 7 0 47.30 47.22 4.60 o 3 7 0 125.88 139.42 7.48 o 4 7 0 2537.33 2514.40 67.02 o 5 7 0 9.61 9.49 6.53 o 6 7 0 126.84 123.55 11.94 o 7 7 0 444.83 464.89 26.91 o 0 8 0 65999.18 69320.05 1982.67 o 1 8 0 4801.25 4717.61 98.79 o 2 8 0 4001.25 3810.26 98.89 o 3 8 0 5885.81 5849.28 149.61 o 4 8 0 41069.57 41726.28 1035.46 o 5 8 0 1082.19 1066.25 37.82 o 6 8 0 1748.68 1604.84 66.48 o 1 9 0 11.02 3.10 5.16 o 2 9 0 46.57 53.16 8.25 o 3 9 0 67.35 66.64 7.85 o 4 9 0 175.97 194.31 14.86 o 5 9 0 1.73 -5.76 6.40 o 0 10 0 170.62 163.96 20.52 o 1 10 0 0.94 -3.88 6.79 o 2 10 0 17.12 24.73 9.74 o 3 10 0 10.19 10.05 20.52 o -9 1 1 1311.01 1279.94 53.99 o -8 1 1 321.71 293.98 18.81 o -7 1 1 170.81 189.55 13.83 o -6 1 1 3179.65 3107.78 71.12 o -5 1 1 527.41 575.48 14.06 o -4 1 1 1346.62 1307.97 28.20 o -3 1 1 751.94 752.32 23.32 o -2 1 1 6210.00 6764.57 149.94 o -1 1 1 37.05 41.58 2.05 o 0 1 1 46.20 51.88 2.81 o 1 1 1 329.25 357.14 8.09 o 2 1 1 0.55 2.32 2.03 o 3 1 1 105.99 106.18 4.22 o 4 1 1 4104.32 4353.10 89.53 o 5 1 1 180.13 168.80 6.13 o 6 1 1 2303.61 2231.53 67.78 o 7 1 1 639.16 590.43 22.67 o 8 1 1 1155.36 1193.14 49.39 o 9 1 1 128.35 141.74 14.35 o -9 2 1 18587.66 19301.49 1114.72 o -8 2 1 1150.32 1215.89 50.81 o -7 2 1 10.66 38.86 14.45 o -6 2 1 26820.39 26626.55 588.67 o -5 2 1 23281.98 23673.38 522.34 o -4 2 1 262.86 257.22 8.52 o -3 2 1 887.18 856.79 21.58 o -2 2 1 73716.14 70001.03 1730.36 o -1 2 1 47926.66 44356.42 1219.16 o 0 2 1 665.77 663.93 14.42 o 1 2 1 3435.84 3431.98 71.76 o 2 2 1 108897.75 101256.90 2394.54 o 3 2 1 80792.78 79357.56 2503.89 o 4 2 1 3796.32 3749.46 77.61 o 5 2 1 2555.27 2431.06 68.62 o 6 2 1 73058.87 72684.63 2518.57 o 7 2 1 28514.77 28330.28 810.24 o 8 2 1 4789.67 4656.59 173.71 o 9 2 1 42.17 76.13 14.11 o -9 3 1 832.37 788.97 51.76 o -8 3 1 3156.97 3310.83 155.68 o -7 3 1 1.13 7.43 5.68 o -6 3 1 620.18 601.70 20.22 o -5 3 1 189.62 187.23 8.25 o -4 3 1 4874.91 4905.13 110.68 o -3 3 1 46.83 57.30 3.87 o -2 3 1 547.98 572.34 13.21 o -1 3 1 570.12 669.88 14.90 o 0 3 1 264.82 206.12 5.78 o 1 3 1 16.41 22.68 2.35 o 2 3 1 1176.16 1098.16 26.01 o 3 3 1 1956.78 2045.58 43.29 o 4 3 1 4.41 6.29 2.94 o 5 3 1 8.57 10.90 3.92 o 6 3 1 2901.34 2936.35 76.42 o 7 3 1 1274.23 1256.66 42.37 o 8 3 1 490.39 499.03 31.84 o 9 3 1 11.30 17.61 10.29 o -9 4 1 19.32 18.81 12.18 o -8 4 1 0.05 5.98 8.72 o -7 4 1 1.01 7.39 5.92 o -6 4 1 13.38 14.31 5.39 o -5 4 1 55.90 57.48 5.52 o -4 4 1 4.00 5.39 3.73 o -3 4 1 3.38 -4.16 4.16 o -2 4 1 58.57 61.20 5.48 o -1 4 1 97.77 74.18 4.55 o 0 4 1 5.00 4.11 3.90 o 1 4 1 4.49 -2.35 2.35 o 2 4 1 71.99 65.40 4.81 o 3 4 1 41.76 43.05 3.79 o 4 4 1 0.01 4.73 4.04 o 5 4 1 0.55 -0.35 4.14 o 6 4 1 20.86 23.27 5.84 o 7 4 1 8.33 6.56 7.72 o 8 4 1 2.29 12.88 8.84 o 9 4 1 0.06 -4.92 9.40 o -8 5 1 76.27 81.45 12.27 o -7 5 1 182.72 180.01 11.73 o -6 5 1 4971.56 4924.03 145.79 o -5 5 1 346.81 318.77 11.68 o -4 5 1 14.11 26.00 4.82 o -3 5 1 635.73 590.31 15.77 o -2 5 1 8400.90 8700.24 177.64 o -1 5 1 9.47 14.48 2.80 o 0 5 1 1037.54 1028.30 22.98 o 1 5 1 286.99 285.40 8.49 o 2 5 1 637.06 608.80 14.84 o 3 5 1 41.63 39.96 3.75 o 4 5 1 5088.36 5050.36 114.79 o 5 5 1 33.00 33.81 7.38 o 6 5 1 671.56 631.69 27.61 o 7 5 1 190.86 202.85 14.48 o 8 5 1 1385.47 1383.25 58.23 o -8 6 1 470.97 494.42 31.86 o -7 6 1 317.04 333.03 31.73 o -6 6 1 11258.81 10816.00 387.99 o -5 6 1 26181.65 25986.61 646.08 o -4 6 1 612.45 643.88 18.34 o -3 6 1 883.07 910.25 23.52 o -2 6 1 28116.80 28822.70 584.00 o -1 6 1 28754.91 28644.94 579.97 o 0 6 1 765.04 746.17 19.43 o 1 6 1 8598.43 8650.05 176.98 o 2 6 1 50930.58 52269.17 1053.39 o 3 6 1 33530.18 33599.37 987.40 o 4 6 1 183.84 183.74 8.43 o 5 6 1 1899.28 1949.15 53.30 o 6 6 1 26890.64 25735.73 637.95 o 7 6 1 24488.35 24845.62 878.36 o 8 6 1 2382.15 2365.46 93.16 o -7 7 1 48.72 62.57 12.58 o -6 7 1 22.20 33.47 7.57 o -5 7 1 193.96 193.81 11.02 o -4 7 1 4431.49 4368.40 112.77 o -3 7 1 22.98 14.78 5.10 o -2 7 1 448.79 447.48 13.81 o -1 7 1 5.27 7.13 3.51 o 0 7 1 1756.54 1772.33 38.89 o 1 7 1 2.93 2.12 3.58 o 2 7 1 2016.72 1995.29 43.42 o 3 7 1 252.18 236.02 9.83 o 4 7 1 4.04 10.91 4.78 o 5 7 1 39.72 48.73 10.48 o 6 7 1 2594.72 2609.85 81.33 o 7 7 1 550.27 560.60 30.42 o -6 8 1 26.06 45.18 8.48 o -5 8 1 65.10 84.13 9.56 o -4 8 1 7.01 1.08 5.83 o -3 8 1 3.87 10.28 5.65 o -2 8 1 89.25 104.88 12.46 o -1 8 1 91.17 88.98 6.95 o 0 8 1 1.38 -3.99 3.99 o 1 8 1 1.49 0.15 4.16 o 2 8 1 99.92 87.60 6.65 o 3 8 1 52.72 51.97 6.80 o 4 8 1 0.70 15.36 6.24 o 5 8 1 0.60 8.25 7.23 o 6 8 1 59.43 66.48 9.77 o -5 9 1 67.36 73.45 10.42 o -4 9 1 121.08 126.04 9.96 o -3 9 1 2.59 2.00 5.94 o -2 9 1 2117.14 2071.06 57.05 o -1 9 1 66.95 68.31 7.44 o 0 9 1 1105.81 1120.04 29.82 o 1 9 1 3.28 -1.94 5.98 o 2 9 1 532.58 534.74 19.29 o 3 9 1 123.78 115.92 9.15 o 4 9 1 1219.84 1238.74 43.17 o 5 9 1 3.54 16.93 9.46 o -3 10 1 1780.91 1824.46 108.08 o -2 10 1 9114.96 9157.53 270.41 o -1 10 1 16214.40 16689.36 485.67 o 0 10 1 529.60 609.53 36.42 o 1 10 1 3703.42 3928.94 120.22 o 2 10 1 12427.68 12778.86 459.84 o 3 10 1 17326.14 18187.93 930.59 o -10 0 2 9702.60 10872.76 545.87 o -9 0 2 1453.31 1509.63 87.52 o -8 0 2 1355.13 1392.82 79.17 o -7 0 2 50038.60 52875.15 2581.91 o -6 0 2 40747.64 39650.42 1375.85 o -5 0 2 1218.65 1132.86 35.39 o -4 0 2 1528.01 1816.52 137.43 o -2 0 2 119999.72 126808.02 11825.65 o -1 0 2 6225.47 5910.05 406.77 o 0 0 2 6003.49 5689.10 291.42 o 1 0 2 107217.90 86105.77 10229.34 o 2 0 2 135369.86 157981.50 5544.67 o 3 0 2 12775.26 13184.50 380.66 o 4 0 2 2378.90 2213.18 65.52 o 5 0 2 26010.74 26443.30 757.14 o 6 0 2 19887.77 19637.71 692.71 o 7 0 2 953.68 862.56 51.77 o 8 0 2 168.68 170.16 20.09 o 9 0 2 16350.91 15663.74 775.91 o -9 1 2 547.86 587.37 30.52 o -8 1 2 451.71 444.58 30.90 o -7 1 2 1101.65 1131.84 36.66 o -6 1 2 2504.18 2539.22 58.82 o -5 1 2 165.67 179.63 7.23 o -4 1 2 632.64 597.21 14.04 o -3 1 2 23.95 53.39 8.35 o -2 1 2 7352.76 7921.23 175.38 o -1 1 2 1222.85 1285.69 32.77 o 0 1 2 28.62 31.46 2.19 o 1 1 2 572.52 595.49 13.00 o 2 1 2 394.69 448.88 10.57 o 3 1 2 267.02 281.04 7.64 o 4 1 2 2883.05 3022.08 62.69 o 5 1 2 66.27 83.62 5.01 o 6 1 2 1843.13 1833.69 49.44 o 7 1 2 4.62 0.24 5.98 o 8 1 2 1695.17 1643.80 65.08 o 9 1 2 733.04 735.12 35.13 o -9 2 2 0.08 13.20 9.74 o -8 2 2 1.04 9.05 9.40 o -7 2 2 10.19 13.34 5.08 o -6 2 2 0.54 1.86 3.70 o -5 2 2 3.06 5.26 3.54 o -4 2 2 0.06 0.55 3.14 o -3 2 2 17.93 -3.15 3.15 o -2 2 2 10.02 -1.63 2.42 o -1 2 2 14.97 -3.93 3.93 o 0 2 2 2.25 -1.62 1.62 o 1 2 2 38.32 -8.10 8.10 o 2 2 2 10.70 5.53 1.94 o 3 2 2 5.47 -2.57 2.57 o 4 2 2 3.12 3.54 3.05 o 5 2 2 17.95 27.23 3.85 o 6 2 2 3.41 2.96 5.70 o 7 2 2 1.40 4.70 6.66 o 8 2 2 1.77 3.32 7.03 o 9 2 2 4.86 7.23 8.51 o -9 3 2 1007.59 993.35 62.03 o -8 3 2 2125.21 2114.74 114.98 o -7 3 2 64.44 69.86 6.99 o -6 3 2 1284.71 1200.61 30.61 o -5 3 2 65.49 74.97 5.42 o -4 3 2 5575.82 5446.49 122.46 o -3 3 2 67.59 69.50 5.63 o -2 3 2 8.11 23.16 4.85 o -1 3 2 411.08 451.44 10.55 o 0 3 2 365.93 269.36 7.08 o 1 3 2 2.70 11.64 2.10 o 2 3 2 3363.33 3387.60 70.51 o 3 3 2 197.24 203.44 6.64 o 4 3 2 168.26 182.94 6.89 o 5 3 2 851.07 887.54 37.86 o 6 3 2 3975.80 4028.96 120.26 o 7 3 2 153.56 156.92 16.72 o 8 3 2 51.17 69.44 10.22 o 9 3 2 551.53 558.52 78.15 o -9 4 2 831.58 781.26 52.18 o -8 4 2 1009.51 1004.37 43.86 o -7 4 2 43285.09 43826.38 1255.19 o -6 4 2 24531.70 23997.69 689.23 o -5 4 2 2689.93 2601.05 61.17 o -4 4 2 51.27 61.30 10.93 o -3 4 2 104014.95 103210.58 2087.05 o -2 4 2 70276.30 70485.21 1729.87 o -1 4 2 9325.25 9342.49 190.77 o 0 4 2 3425.81 3438.87 70.89 o 1 4 2 83065.08 84353.46 1707.24 o 2 4 2 50630.25 52511.25 1061.84 o 3 4 2 5285.36 5124.95 118.64 o 4 4 2 656.11 648.29 20.23 o 5 4 2 26628.44 27667.64 685.03 o 6 4 2 14981.00 14768.84 367.51 o 7 4 2 2455.85 2473.38 77.94 o 8 4 2 2.26 140.02 121.62 o 9 4 2 13099.67 13596.98 773.37 o -8 5 2 0.96 -3.86 11.76 o -7 5 2 1199.24 1108.64 37.92 o -6 5 2 3266.77 3173.66 83.51 o -5 5 2 14.17 18.04 7.10 o -4 5 2 115.87 102.66 5.90 o -3 5 2 96.39 104.62 5.50 o -2 5 2 8584.09 8679.00 194.15 o -1 5 2 758.71 726.09 16.92 o 0 5 2 981.86 966.11 21.71 o 1 5 2 160.51 164.95 6.07 o 2 5 2 2815.73 2913.44 61.11 o 3 5 2 123.46 126.98 6.31 o 4 5 2 5514.63 5291.40 120.02 o 5 5 2 8.15 22.23 6.48 o 6 5 2 47.95 51.96 6.89 o 7 5 2 0.81 4.82 7.36 o 8 5 2 3124.27 3284.88 102.88 o -8 6 2 2.98 -5.40 9.91 o -7 6 2 38.04 43.86 8.02 o -6 6 2 7.47 8.46 6.19 o -5 6 2 5.24 13.28 5.35 o -4 6 2 1.04 6.29 4.76 o -3 6 2 93.40 94.57 6.77 o -2 6 2 22.91 20.02 3.39 o -1 6 2 18.95 30.60 4.24 o 0 6 2 7.57 6.46 3.24 o 1 6 2 80.05 84.94 5.59 o 2 6 2 62.53 57.48 5.10 o 3 6 2 29.98 36.17 4.68 o 4 6 2 22.31 22.35 6.16 o 5 6 2 60.05 69.09 7.27 o 6 6 2 12.69 20.75 6.44 o 7 6 2 1.73 9.18 9.48 o 8 6 2 6.11 15.72 8.63 o -7 7 2 143.83 140.39 11.87 o -6 7 2 41.42 42.05 10.54 o -5 7 2 268.46 245.43 12.08 o -4 7 2 3744.91 3747.77 97.48 o -3 7 2 104.80 108.67 7.69 o -2 7 2 180.93 181.29 10.86 o -1 7 2 1.97 7.65 4.22 o 0 7 2 2730.12 2740.00 63.62 o 1 7 2 290.35 283.96 9.63 o 2 7 2 2835.96 2937.00 62.58 o 3 7 2 32.31 32.09 5.63 o 4 7 2 408.77 417.67 14.25 o 5 7 2 169.46 195.73 23.46 o 6 7 2 4822.37 4967.01 148.70 o 7 7 2 22.58 30.30 16.99 o -6 8 2 7778.06 7869.11 232.21 o -5 8 2 3060.49 3074.15 82.21 o -4 8 2 973.77 992.24 30.49 o -3 8 2 41159.65 41987.31 1041.66 o -2 8 2 19192.04 19236.89 479.89 o -1 8 2 6655.55 6760.56 153.91 o 0 8 2 2157.31 2111.60 51.03 o 1 8 2 39037.99 40086.63 886.28 o 2 8 2 13970.10 14355.74 293.17 o 3 8 2 4194.33 4375.82 100.82 o 4 8 2 357.93 373.57 17.91 o 5 8 2 20130.69 20762.82 739.68 o 6 8 2 7311.10 7325.25 216.67 o -5 9 2 2.66 8.26 6.15 o -4 9 2 109.67 109.51 9.56 o -3 9 2 7.81 9.26 6.25 o -2 9 2 2997.71 3061.04 81.44 o -1 9 2 0.48 5.80 5.47 o 0 9 2 1594.86 1585.38 40.09 o 1 9 2 0.32 8.91 5.21 o 2 9 2 1232.29 1230.26 42.45 o 3 9 2 34.40 32.63 8.36 o 4 9 2 2194.69 2243.66 71.59 o 5 9 2 140.01 153.91 27.57 o -3 10 2 65.37 84.00 24.37 o -2 10 2 35.81 30.31 14.20 o -1 10 2 8.54 24.77 6.62 o 0 10 2 5.81 0.85 6.89 o 1 10 2 63.50 80.01 10.04 o 2 10 2 47.36 52.69 11.81 o -9 1 3 1362.83 1297.28 82.27 o -8 1 3 1072.74 1103.09 46.44 o -7 1 3 740.27 799.52 24.10 o -6 1 3 1196.69 1159.35 28.63 o -5 1 3 371.34 387.46 17.25 o -4 1 3 927.66 886.91 21.91 o -3 1 3 607.02 695.27 17.32 o -2 1 3 3861.22 3979.91 98.81 o -1 1 3 2833.76 3106.25 77.84 o 0 1 3 960.24 959.92 22.29 o 1 1 3 114.00 112.19 3.71 o 2 1 3 500.90 536.47 13.77 o 3 1 3 2161.06 2250.69 46.92 o 4 1 3 1414.11 1433.43 30.78 o 5 1 3 2.42 9.28 4.40 o 6 1 3 951.12 879.99 28.69 o 7 1 3 278.56 267.31 14.43 o 8 1 3 2878.91 2779.53 104.15 o 9 1 3 76.59 70.15 11.31 o -9 2 3 10425.24 10306.30 515.14 o -8 2 3 25072.48 26860.68 932.49 o -7 2 3 292.72 348.32 19.84 o -6 2 3 22095.41 22480.11 497.36 o -5 2 3 28772.32 28142.39 755.51 o -4 2 3 99810.64 93339.09 2413.43 o -3 2 3 138.39 95.07 4.72 o -2 2 3 22959.91 21838.01 537.30 o -1 2 3 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