#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:14:57 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180837 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/68/2016855.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_2016855_Fobs loop_ _publ_author_name 'Redhammer, G\"unther J.' 'Roth, Georg' 'Amthauer, Georg' _publ_section_title ; Chromium-based clinopyroxene-type germanates NaCrGe~2~O~6~ and LiCrGe~2~O~6~ at 298K ; _journal_coeditor_code FA3169 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i97 _journal_page_last i102 _journal_volume 64 _journal_year 2008 _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 108.905 _cell_angle_gamma 90.000 _cell_length_a 9.7989 _cell_length_b 8.7190 _cell_length_c 5.3410 _exptl_crystal_F_000 556.00 _reflns_d_resolution_high 0.7376 _cod_data_source_file fa3169IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' LiCrGe2O6 # 86... xx 2// SMART APEX measurement -RT-' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.06 _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 8443.73 9319.74 214.40 o 5 0 0 270.56 358.78 10.56 o 6 0 0 12415.98 13098.94 384.04 o 7 0 0 396.72 398.59 14.77 o 8 0 0 223.94 236.37 15.65 o 9 0 0 7.43 20.36 8.86 o 10 0 0 20840.04 19031.71 1001.73 o 11 0 0 2.22 18.30 9.45 o 12 0 0 3052.10 3086.76 155.31 o 1 1 0 362.21 423.50 10.94 o 2 1 0 68.33 83.14 6.45 o 3 1 0 48657.91 50216.76 819.64 o 4 1 0 50.93 64.98 3.08 o 5 1 0 12327.50 13036.88 253.81 o 6 1 0 40.09 48.17 3.53 o 7 1 0 15117.86 15353.75 415.52 o 8 1 0 210.07 195.91 10.67 o 9 1 0 288.74 281.14 13.83 o 10 1 0 652.78 607.84 21.16 o 11 1 0 150.20 203.94 14.17 o 12 1 0 170.10 176.94 17.31 o 0 2 0 18965.00 21934.57 451.05 o 1 2 0 2.66 22.25 2.59 o 2 2 0 1614.39 1759.78 34.12 o 3 2 0 47.78 61.99 3.19 o 4 2 0 992.62 970.25 27.05 o 5 2 0 164.76 204.20 5.22 o 6 2 0 1413.61 1473.83 26.90 o 7 2 0 290.86 283.31 10.44 o 8 2 0 507.53 502.62 16.53 o 9 2 0 0.20 1.65 4.14 o 10 2 0 2846.49 2889.83 53.73 o 11 2 0 67.81 65.17 9.54 o 12 2 0 223.81 227.92 31.01 o 1 3 0 513.92 607.13 13.24 o 2 3 0 148.62 150.50 12.12 o 3 3 0 68.49 85.23 8.27 o 4 3 0 0.47 5.21 1.73 o 5 3 0 1259.45 1240.06 20.71 o 6 3 0 140.99 148.49 7.81 o 7 3 0 1682.01 1708.16 47.79 o 8 3 0 59.50 68.24 7.01 o 9 3 0 0.33 5.12 4.66 o 10 3 0 1.77 7.33 5.23 o 11 3 0 86.78 94.53 11.91 o 0 4 0 20989.06 22103.15 481.73 o 1 4 0 0.20 3.07 1.53 o 2 4 0 4009.73 4001.18 62.66 o 3 4 0 71.18 76.12 4.29 o 4 4 0 7586.43 7450.97 87.91 o 5 4 0 403.67 382.20 18.77 o 6 4 0 2473.96 2513.25 48.42 o 7 4 0 206.12 204.69 10.14 o 8 4 0 3085.76 3149.61 55.62 o 9 4 0 27.25 38.35 7.41 o 10 4 0 8367.94 8811.23 183.31 o 11 4 0 99.29 104.33 12.64 o 1 5 0 311.41 325.85 7.53 o 2 5 0 37.42 48.72 3.47 o 3 5 0 33950.30 34833.16 513.41 o 4 5 0 5.92 18.00 3.64 o 5 5 0 11472.22 11314.44 79.44 o 6 5 0 103.34 107.39 7.60 o 7 5 0 16539.32 17100.12 167.18 o 8 5 0 148.46 153.78 11.42 o 9 5 0 270.20 281.34 15.15 o 10 5 0 561.06 607.68 25.57 o 11 5 0 75.96 75.26 18.10 o 0 6 0 67162.07 73829.66 1820.46 o 1 6 0 168.49 165.98 6.24 o 2 6 0 3398.50 3401.48 56.45 o 3 6 0 260.67 264.95 8.75 o 4 6 0 2038.02 1937.23 33.69 o 5 6 0 423.02 381.86 12.75 o 6 6 0 5402.93 5234.89 59.03 o 7 6 0 157.52 167.97 11.56 o 8 6 0 484.97 536.94 19.95 o 9 6 0 6.12 13.18 6.48 o 10 6 0 13442.51 14533.28 324.77 o 1 7 0 366.51 390.81 10.88 o 2 7 0 383.35 388.27 13.79 o 3 7 0 6877.65 6795.89 70.25 o 4 7 0 135.46 130.05 9.16 o 5 7 0 3624.16 3504.94 52.10 o 6 7 0 33.96 31.61 5.95 o 7 7 0 5039.86 4866.93 56.55 o 8 7 0 78.19 81.13 8.91 o 9 7 0 393.98 402.56 18.98 o 10 7 0 94.52 116.65 20.11 o 0 8 0 462.77 494.00 25.58 o 1 8 0 72.18 76.75 6.78 o 2 8 0 1.15 2.90 3.53 o 3 8 0 53.97 63.79 7.24 o 4 8 0 33.86 38.46 6.49 o 5 8 0 11.54 27.94 6.34 o 6 8 0 107.03 146.84 30.25 o 7 8 0 57.83 48.17 7.53 o 8 8 0 27.66 25.66 6.43 o 9 8 0 3.42 -1.24 17.61 o 1 9 0 67.89 81.63 9.74 o 2 9 0 0.10 0.93 5.10 o 3 9 0 1586.63 1590.15 35.58 o 4 9 0 14.70 12.04 6.27 o 5 9 0 2368.47 2281.89 40.13 o 6 9 0 85.79 87.44 10.10 o 7 9 0 3750.68 3840.07 130.38 o 0 10 0 11492.43 12123.87 385.01 o 1 10 0 64.96 76.43 10.35 o 2 10 0 2039.83 2075.36 53.15 o 3 10 0 7.68 16.80 7.04 o 4 10 0 3438.55 3478.53 58.34 o 5 10 0 29.64 34.80 8.70 o 6 10 0 1767.07 1794.24 84.88 o 1 11 0 140.55 149.92 15.77 o 2 11 0 9.61 16.34 8.17 o 3 11 0 9093.12 9606.07 342.60 o 4 11 0 10.55 19.47 11.20 o -12 1 1 689.84 641.63 23.61 o -11 1 1 564.54 562.62 20.90 o -10 1 1 180.23 162.22 12.39 o -9 1 1 1149.32 1112.46 31.28 o -8 1 1 249.42 265.84 14.56 o -7 1 1 967.19 955.61 32.36 o -6 1 1 61.91 63.08 3.53 o -5 1 1 16215.01 16052.28 245.99 o -4 1 1 205.08 230.85 5.57 o -3 1 1 5837.09 6243.42 119.41 o -2 1 1 755.07 812.85 22.79 o -1 1 1 6615.65 6985.99 107.43 o 0 1 1 165.12 211.94 4.63 o 1 1 1 7697.20 8284.05 141.72 o 2 1 1 553.73 592.90 9.18 o 3 1 1 4697.21 4856.27 114.13 o 4 1 1 1.07 7.89 2.20 o 5 1 1 12489.34 12422.80 141.15 o 6 1 1 0.26 3.19 2.38 o 7 1 1 1060.36 971.86 23.93 o 8 1 1 51.09 58.69 6.68 o 9 1 1 1199.32 1176.18 39.36 o 10 1 1 163.47 141.82 13.82 o 11 1 1 646.61 645.63 27.18 o -12 2 1 8497.34 8117.88 172.09 o -11 2 1 331.59 327.43 21.72 o -10 2 1 5072.95 5001.38 123.94 o -9 2 1 251.17 263.89 11.35 o -8 2 1 15256.46 14699.67 410.77 o -7 2 1 140.86 137.98 7.32 o -6 2 1 99.21 95.73 4.29 o -5 2 1 3428.68 3605.69 54.47 o -4 2 1 608.12 652.47 14.70 o -3 2 1 797.91 888.46 19.13 o -2 2 1 54716.12 59916.25 1056.96 o -1 2 1 1440.26 1581.47 36.71 o 0 2 1 19074.37 21155.58 375.61 o 1 2 1 1367.61 1490.98 33.30 o 2 2 1 36433.21 36656.39 674.82 o 3 2 1 99.89 125.07 6.68 o 4 2 1 37.43 111.86 31.64 o 5 2 1 19.77 51.63 9.26 o 6 2 1 315.92 313.17 10.97 o 7 2 1 324.59 306.43 13.30 o 8 2 1 17733.79 17897.32 382.56 o 9 2 1 57.51 57.89 7.51 o 10 2 1 5360.06 5103.10 142.07 o 11 2 1 30.63 28.84 8.96 o -12 3 1 2111.92 2107.27 110.15 o -11 3 1 6283.37 6456.35 120.12 o -10 3 1 463.73 474.78 22.80 o -9 3 1 3350.39 3464.42 47.46 o -8 3 1 882.56 943.87 19.75 o -7 3 1 10273.80 10501.08 74.78 o -6 3 1 40.32 46.93 4.04 o -5 3 1 57691.13 59116.35 1144.78 o -4 3 1 1815.69 1890.10 33.46 o -2 3 1 4190.21 2743.98 695.54 o -1 3 1 13581.37 13690.73 183.44 o 0 3 1 3597.51 4270.80 32.81 o 2 3 1 317.52 337.42 6.10 o 3 3 1 4937.66 4907.42 117.66 o 4 3 1 1962.26 1958.35 57.95 o 5 3 1 66030.03 65979.77 1573.29 o 6 3 1 85.74 96.44 7.25 o 7 3 1 3069.16 2914.40 107.43 o 8 3 1 261.76 281.73 14.05 o 9 3 1 1672.26 1716.16 35.58 o 10 3 1 218.31 216.77 14.84 o 11 3 1 3046.77 3035.30 115.14 o -12 4 1 5106.47 5311.90 287.80 o -11 4 1 37.93 40.40 9.38 o -10 4 1 2146.11 2248.02 43.76 o -9 4 1 305.79 313.82 14.67 o -8 4 1 6995.70 7186.06 70.77 o -7 4 1 23.32 25.87 5.57 o -6 4 1 7.52 14.20 3.48 o -5 4 1 944.84 970.77 15.53 o -4 4 1 954.33 893.98 19.57 o -3 4 1 441.17 452.86 8.06 o -2 4 1 27368.95 26874.34 468.49 o -1 4 1 1244.95 1337.64 13.17 o 0 4 1 11763.49 12010.09 188.20 o 1 4 1 864.83 890.58 11.68 o 2 4 1 15384.15 15359.12 205.00 o 3 4 1 441.01 451.16 11.37 o 4 4 1 212.15 206.39 10.67 o 5 4 1 42.48 49.26 5.66 o 6 4 1 239.01 236.44 10.72 o 7 4 1 462.31 448.94 15.22 o 8 4 1 8824.29 9326.20 90.28 o 9 4 1 0.48 0.90 5.61 o 10 4 1 2980.60 3089.26 52.72 o 11 4 1 15.83 32.27 16.28 o -11 5 1 197.62 215.48 18.97 o -10 5 1 17.61 20.75 6.95 o -9 5 1 71.58 65.07 8.81 o -8 5 1 51.76 53.96 7.67 o -7 5 1 79.88 86.77 8.38 o -6 5 1 57.22 49.40 5.74 o -5 5 1 2126.75 2091.82 39.55 o -4 5 1 184.64 190.90 7.88 o -3 5 1 249.50 251.44 7.74 o -2 5 1 534.98 507.87 13.81 o -1 5 1 430.49 440.38 8.73 o 0 5 1 418.98 465.55 9.50 o 1 5 1 410.61 400.93 7.79 o 2 5 1 0.79 8.87 2.40 o 3 5 1 197.43 210.42 8.85 o 4 5 1 334.36 317.10 11.06 o 5 5 1 1786.47 1716.54 29.63 o 6 5 1 31.63 42.42 6.17 o 7 5 1 119.69 120.28 9.29 o 8 5 1 0.49 7.04 5.17 o 9 5 1 101.32 128.20 11.96 o 10 5 1 70.99 80.39 11.95 o -10 6 1 317.03 313.10 16.42 o -9 6 1 24.63 28.31 6.97 o -8 6 1 702.69 728.83 20.16 o -7 6 1 302.53 316.01 12.87 o -6 6 1 93.18 95.12 7.59 o -5 6 1 162.05 150.76 9.33 o -4 6 1 78.24 85.40 6.37 o -3 6 1 100.20 104.53 6.68 o -2 6 1 3676.66 3632.90 56.54 o -1 6 1 95.84 92.52 5.54 o 0 6 1 4389.81 4085.05 69.10 o 1 6 1 578.10 551.54 11.86 o 2 6 1 2644.49 2632.61 26.27 o 3 6 1 107.11 109.25 7.11 o 4 6 1 123.20 122.15 7.96 o 5 6 1 315.62 304.99 12.09 o 6 6 1 54.66 65.28 7.37 o 7 6 1 68.08 62.48 7.88 o 8 6 1 616.31 675.69 39.19 o 9 6 1 12.20 6.84 7.65 o -10 7 1 476.53 481.60 46.97 o -9 7 1 1868.57 1886.07 55.68 o -8 7 1 1181.45 1115.34 28.44 o -7 7 1 1417.59 1493.61 35.32 o -6 7 1 5.18 13.02 5.23 o -5 7 1 14357.57 14041.55 200.34 o -4 7 1 59.27 59.56 6.25 o -3 7 1 4309.97 4253.42 57.69 o -2 7 1 378.87 387.87 12.26 o -1 7 1 4868.79 4849.51 59.98 o 0 7 1 79.30 80.20 5.76 o 1 7 1 5063.53 4816.48 74.25 o 2 7 1 325.92 324.93 11.71 o 3 7 1 4514.67 4342.34 44.95 o 4 7 1 249.23 232.32 10.47 o 5 7 1 13113.83 13209.48 354.35 o 6 7 1 70.21 67.22 8.89 o 7 7 1 1189.98 1236.98 30.99 o 8 7 1 144.49 155.88 13.30 o 9 7 1 1692.38 1725.74 83.06 o -9 8 1 150.36 143.33 19.66 o -8 8 1 8545.23 8442.70 157.74 o -7 8 1 443.17 423.62 20.22 o -6 8 1 95.98 82.59 10.03 o -5 8 1 1954.95 1933.08 57.47 o -4 8 1 157.88 159.69 11.15 o -3 8 1 4.12 13.56 4.53 o -2 8 1 18604.29 19150.25 329.98 o -1 8 1 111.98 131.12 8.33 o 0 8 1 7705.82 7825.19 82.78 o 1 8 1 69.66 79.51 7.13 o 2 8 1 17555.23 17610.25 360.42 o 3 8 1 26.75 29.84 7.29 o 4 8 1 31.67 34.81 8.05 o 5 8 1 119.34 117.20 11.31 o 6 8 1 45.17 49.33 7.40 o 7 8 1 23.49 34.03 7.06 o 8 8 1 10298.21 10790.69 189.87 o -8 9 1 362.52 313.68 35.26 o -7 9 1 1828.87 1885.93 43.74 o -6 9 1 123.57 127.37 12.88 o -5 9 1 13388.88 13499.20 395.91 o -4 9 1 30.93 37.84 8.37 o -3 9 1 358.52 377.18 15.86 o -2 9 1 385.62 422.23 18.68 o -1 9 1 4599.10 4783.64 129.93 o 0 9 1 98.30 114.84 10.90 o 1 9 1 1575.50 1631.96 35.90 o 2 9 1 261.49 285.53 15.97 o 3 9 1 2312.71 2255.28 44.27 o 4 9 1 142.50 164.34 13.99 o 5 9 1 17316.24 17509.03 630.01 o 6 9 1 5.22 8.99 7.22 o 7 9 1 321.81 363.01 39.06 o -6 10 1 0.78 -4.49 7.20 o -5 10 1 101.97 114.99 12.51 o -4 10 1 701.31 710.11 25.96 o -3 10 1 61.27 76.66 15.58 o -2 10 1 2725.87 3022.33 127.17 o -1 10 1 16.07 26.79 9.89 o 0 10 1 1762.50 1843.29 58.34 o 1 10 1 29.07 38.24 12.13 o 2 10 1 1934.47 1903.22 49.39 o 3 10 1 56.25 54.34 9.93 o 4 10 1 315.31 328.72 18.81 o 5 10 1 136.45 159.91 19.68 o -3 11 1 223.00 258.27 25.63 o -2 11 1 42.62 69.32 15.75 o -1 11 1 0.82 -4.75 6.84 o 0 11 1 2.11 14.36 9.79 o 1 11 1 116.69 144.35 26.01 o 2 11 1 51.31 65.99 22.85 o -13 0 2 2764.59 2748.79 125.36 o -12 0 2 1988.24 1836.62 75.43 o -11 0 2 247.54 224.63 17.54 o -10 0 2 14952.26 13398.93 526.79 o -9 0 2 22.65 31.06 5.26 o -8 0 2 2173.92 2032.64 132.91 o -7 0 2 14018.85 14185.60 620.00 o -6 0 2 16981.33 16693.74 755.42 o -5 0 2 872.76 925.20 19.52 o -4 0 2 11464.93 10740.45 292.00 o -3 0 2 420.81 307.67 15.14 o -2 0 2 21199.96 21078.42 472.43 o -1 0 2 214.14 250.40 7.64 o 0 0 2 71854.73 71798.89 3353.55 o 1 0 2 7240.07 7520.57 309.62 o 2 0 2 851.16 802.27 34.90 o 3 0 2 3059.49 3089.39 102.03 o 4 0 2 11805.38 11365.58 199.20 o 5 0 2 1438.92 1441.46 33.58 o 6 0 2 3995.30 4227.68 191.43 o 7 0 2 953.01 870.46 59.22 o 8 0 2 4629.63 4481.04 93.13 o 9 0 2 774.51 747.44 38.81 o 10 0 2 17548.60 16930.87 678.59 o -13 1 2 4322.80 4153.23 86.00 o -12 1 2 439.62 403.74 21.68 o -11 1 2 331.31 317.82 20.39 o -10 1 2 4333.42 4189.90 72.65 o -9 1 2 6.20 11.25 3.38 o -8 1 2 592.88 575.37 16.48 o -7 1 2 26675.15 25225.39 626.63 o -6 1 2 1391.40 1358.13 28.17 o -5 1 2 7763.21 7667.18 134.99 o -4 1 2 3647.90 3687.48 55.51 o -3 1 2 14144.22 13006.27 290.86 o -2 1 2 354.25 378.17 13.47 o -1 1 2 10.96 24.58 3.77 o 0 1 2 1953.81 1868.86 45.20 o 1 1 2 2307.54 2576.66 71.42 o 2 1 2 18.56 25.69 2.64 o 3 1 2 29593.85 28342.32 1014.67 o 4 1 2 2223.02 2151.61 34.53 o 5 1 2 10937.93 10343.84 285.96 o 6 1 2 231.06 224.06 11.79 o 7 1 2 10302.23 9942.77 290.18 o 8 1 2 75.01 78.84 10.55 o 9 1 2 92.77 104.81 12.36 o 10 1 2 284.46 313.34 19.89 o -12 2 2 149.32 185.84 21.82 o -11 2 2 100.82 101.89 12.90 o -10 2 2 4342.21 4377.79 90.87 o -9 2 2 0.51 3.96 3.50 o -8 2 2 1016.39 1006.76 16.80 o -7 2 2 1834.48 1835.60 27.42 o -6 2 2 140.17 137.65 5.12 o -5 2 2 436.32 436.79 8.32 o -4 2 2 3170.57 3174.26 40.72 o -3 2 2 196.79 177.96 4.18 o -2 2 2 181.14 164.52 4.49 o -1 2 2 343.73 342.59 7.25 o 0 2 2 4438.60 4119.53 41.88 o 1 2 2 43.21 54.32 3.61 o 2 2 2 2157.70 2281.56 52.47 o 3 2 2 122.82 119.53 5.99 o 4 2 2 2716.51 2601.23 91.90 o 5 2 2 3.88 13.04 3.56 o 6 2 2 1037.36 1037.50 22.28 o 7 2 2 280.69 281.07 12.77 o 8 2 2 1308.91 1312.47 38.78 o 9 2 2 2.75 13.93 7.06 o 10 2 2 2042.15 1994.20 48.73 o -12 3 2 28.19 30.96 11.18 o -11 3 2 3.43 13.32 7.92 o -10 3 2 42.86 55.10 8.94 o -9 3 2 13.93 21.01 6.28 o -8 3 2 16.35 20.29 4.20 o -7 3 2 492.84 501.89 13.92 o -6 3 2 329.15 317.65 8.31 o -5 3 2 560.21 573.27 10.98 o -4 3 2 51.81 62.07 3.92 o -3 3 2 1085.95 1154.78 19.06 o -2 3 2 221.40 232.63 5.65 o -1 3 2 0.64 11.31 1.59 o 0 3 2 763.23 816.24 18.06 o 1 3 2 89.35 108.78 4.30 o 2 3 2 7.07 18.31 2.80 o 3 3 2 767.37 776.94 13.90 o 4 3 2 22.14 27.06 4.57 o 5 3 2 313.78 304.44 11.86 o 6 3 2 7.44 11.52 5.08 o 7 3 2 428.03 427.30 19.90 o 8 3 2 94.41 101.45 9.89 o 9 3 2 19.16 25.99 7.12 o 10 3 2 5.76 14.75 13.42 o -12 4 2 734.77 797.09 77.18 o -11 4 2 5.86 5.11 5.30 o -10 4 2 7162.04 7452.94 80.25 o -9 4 2 0.07 1.69 4.22 o -8 4 2 1665.60 1617.36 27.73 o -7 4 2 1453.40 1484.19 24.78 o -6 4 2 2023.96 1991.69 45.99 o -5 4 2 507.58 512.08 14.03 o -4 4 2 3972.24 3942.67 50.10 o -3 4 2 3695.05 3704.00 72.22 o -2 4 2 3997.98 3927.06 62.22 o -1 4 2 40.62 52.72 2.99 o 0 4 2 19564.04 19063.60 231.86 o 1 4 2 54.50 62.97 3.68 o 2 4 2 3183.20 3206.49 32.81 o 3 4 2 1256.23 1258.15 21.50 o 4 4 2 2932.80 2823.37 67.03 o 5 4 2 90.38 86.61 7.57 o 6 4 2 2002.75 1971.43 32.45 o 7 4 2 171.13 188.11 12.93 o 8 4 2 1869.08 1883.53 39.14 o 9 4 2 23.06 25.25 6.99 o -11 5 2 7.34 16.52 6.45 o -10 5 2 4017.55 4056.87 57.87 o -9 5 2 85.00 84.86 10.47 o -8 5 2 126.27 122.37 11.05 o -7 5 2 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