#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016854.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_2016854_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 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.548 _cell_angle_gamma 90.000 _cell_length_a 9.9151 _cell_length_b 8.8441 _cell_length_c 5.4595 _exptl_crystal_F_000 588.00 _reflns_d_resolution_high 0.7390 _[local]_cod_data_source_file fa3169Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NaCrGe2O6 // SMART APEX measurement -RT-//' _shelx_refln_list_code 4 _shelx_F_calc_maximum 293.02 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 7337.20 7721.41 99.04 o 4 0 0 8124.48 6803.92 118.94 o 6 0 0 6506.08 6453.77 190.83 o 8 0 0 1725.54 1532.07 70.60 o 10 0 0 17062.77 17189.08 290.69 o 12 0 0 4000.13 4213.22 156.49 o 1 1 0 487.98 610.93 15.34 o 3 1 0 37415.61 38163.43 351.14 o 5 1 0 13133.25 13376.05 225.70 o 7 1 0 18431.08 17668.02 240.47 o 9 1 0 1147.17 1103.10 41.15 o 11 1 0 4601.27 4774.26 111.14 o 0 2 0 14805.09 16549.61 300.40 o 2 2 0 2566.03 2851.36 44.27 o 4 2 0 491.16 447.94 18.13 o 6 2 0 43.51 62.44 9.75 o 8 2 0 37.98 63.57 13.80 o 10 2 0 2213.92 2155.72 62.39 o 12 2 0 691.48 1015.61 114.50 o 1 3 0 43.43 116.09 7.49 o 3 3 0 1176.43 1329.07 23.23 o 5 3 0 4416.72 4188.65 118.81 o 7 3 0 2586.65 2575.48 51.63 o 9 3 0 848.63 839.87 37.93 o 11 3 0 146.00 176.28 28.76 o 0 4 0 15997.37 15127.76 357.80 o 2 4 0 5723.54 5650.10 64.48 o 4 4 0 17420.10 17235.73 442.27 o 6 4 0 59.04 68.07 11.40 o 8 4 0 1496.05 1466.15 43.69 o 10 4 0 10005.25 9931.38 375.91 o 1 5 0 4232.94 4351.52 54.40 o 3 5 0 30278.47 29045.07 244.91 o 5 5 0 9563.55 9451.25 233.24 o 7 5 0 30814.73 31097.70 576.62 o 9 5 0 513.65 598.85 41.22 o 11 5 0 4141.16 4377.73 159.91 o 0 6 0 42356.54 42847.72 366.65 o 2 6 0 4900.68 4783.43 72.73 o 4 6 0 8086.11 7917.59 172.85 o 6 6 0 279.08 337.93 32.01 o 8 6 0 69.64 91.72 19.75 o 10 6 0 10806.88 10979.34 262.80 o 1 7 0 1866.24 1774.83 41.28 o 3 7 0 795.72 765.11 34.53 o 5 7 0 3547.88 3420.92 145.24 o 7 7 0 7594.75 7543.40 197.68 o 9 7 0 17.33 49.90 17.75 o 0 8 0 1.90 52.20 21.62 o 2 8 0 2018.00 1919.37 56.57 o 4 8 0 523.99 500.61 37.61 o 6 8 0 113.73 127.43 24.40 o 8 8 0 169.72 197.15 31.24 o 1 9 0 112.69 142.54 21.23 o 3 9 0 2765.23 2630.02 73.96 o 5 9 0 3079.99 2917.49 126.14 o 7 9 0 4485.41 4602.18 263.70 o 0 10 0 21138.81 20570.33 352.16 o 2 10 0 2521.32 2398.79 71.77 o 4 10 0 4837.76 4785.27 307.47 o 1 11 0 0.66 40.59 19.01 o 3 11 0 8300.77 7579.01 330.19 o -11 1 1 147.72 198.53 27.42 o -9 1 1 1718.41 1704.22 44.86 o -7 1 1 3577.20 3405.20 79.90 o -5 1 1 14676.43 14960.78 257.37 o -3 1 1 11932.53 13479.86 150.53 o -1 1 1 6010.77 6764.48 73.51 o 1 1 1 1573.29 1732.08 62.61 o 3 1 1 8540.60 9332.05 104.78 o 5 1 1 8095.00 7919.91 110.77 o 7 1 1 2133.43 2063.39 40.21 o 9 1 1 3674.86 3495.54 85.03 o 11 1 1 1065.99 1128.35 56.29 o -12 2 1 15520.86 15428.29 264.76 o -10 2 1 4444.90 4332.07 126.27 o -8 2 1 11082.52 10844.63 178.54 o -6 2 1 3505.48 3280.78 45.75 o -4 2 1 1109.16 1144.30 27.45 o -2 2 1 65278.27 67242.59 729.68 o 0 2 1 16175.48 17626.65 251.69 o 2 2 1 56960.34 58126.69 948.97 o 4 2 1 1413.75 1422.01 27.28 o 6 2 1 10241.02 9766.83 99.36 o 8 2 1 7834.12 7483.70 147.09 o 10 2 1 2095.53 1995.61 61.83 o -11 3 1 845.57 909.60 44.78 o -9 3 1 13309.56 12955.66 149.51 o -7 3 1 11928.30 11340.40 118.52 o -5 3 1 59682.74 58266.46 737.61 o -3 3 1 285.40 446.68 19.73 o -1 3 1 24508.66 24471.03 291.22 o 1 3 1 772.75 583.99 14.48 o 3 3 1 449.40 478.38 15.81 o 5 3 1 58953.47 57441.11 569.88 o 7 3 1 5583.40 5121.40 81.86 o 9 3 1 12827.43 12710.83 281.94 o 11 3 1 78.56 106.26 24.66 o -10 4 1 2088.80 2116.24 63.68 o -8 4 1 2012.85 2036.81 55.54 o -6 4 1 29.23 61.76 12.86 o -4 4 1 394.70 403.25 16.04 o -2 4 1 19020.30 18946.93 202.32 o 0 4 1 19973.16 20850.50 213.25 o 2 4 1 13252.40 13433.69 325.69 o 4 4 1 651.82 670.80 23.58 o 6 4 1 1970.73 1892.56 44.10 o 8 4 1 1610.33 1613.81 51.72 o 10 4 1 1135.67 1182.95 65.29 o -11 5 1 31.54 81.16 22.31 o -9 5 1 232.27 263.22 30.14 o -7 5 1 58.40 89.28 16.30 o -5 5 1 1374.81 1388.85 38.48 o -3 5 1 50.08 64.90 7.76 o -1 5 1 2084.20 2031.83 35.23 o 1 5 1 417.11 417.81 16.89 o 3 5 1 134.49 147.54 14.10 o 5 5 1 1632.39 1612.36 38.53 o 7 5 1 379.37 421.85 29.86 o 9 5 1 256.45 368.91 80.91 o -10 6 1 781.46 801.95 48.79 o -8 6 1 595.92 676.55 37.30 o -6 6 1 910.34 852.47 36.19 o -4 6 1 873.96 818.83 33.37 o -2 6 1 4445.39 4191.22 64.32 o 0 6 1 10199.13 10241.77 147.51 o 2 6 1 1886.17 2027.93 70.67 o 4 6 1 1077.51 1063.45 43.38 o 6 6 1 51.78 61.78 14.49 o 8 6 1 10.53 23.82 14.85 o 10 6 1 736.00 728.23 98.96 o -9 7 1 4664.12 4932.01 134.30 o -7 7 1 3041.24 2993.99 85.12 o -5 7 1 24606.89 23677.24 310.37 o -3 7 1 3671.76 3424.62 63.26 o -1 7 1 7189.24 7059.19 91.18 o 1 7 1 4106.99 4091.88 95.60 o 3 7 1 980.55 942.95 39.20 o 5 7 1 14239.88 14432.29 450.53 o 7 7 1 2773.90 2881.28 89.12 o 9 7 1 8688.08 8430.18 250.32 o -8 8 1 7084.34 7321.77 213.12 o -6 8 1 1018.36 980.26 51.09 o -4 8 1 23.66 109.92 41.35 o -2 8 1 22990.93 22358.49 268.94 o 0 8 1 5114.73 4899.10 126.54 o 2 8 1 19118.79 19389.28 740.83 o 4 8 1 1392.07 1365.24 46.77 o 6 8 1 5433.87 5369.30 234.86 o 8 8 1 4286.06 4530.26 262.79 o -7 9 1 2562.71 2679.80 88.78 o -5 9 1 12396.26 11540.07 429.50 o -3 9 1 861.28 865.23 42.52 o -1 9 1 1982.06 2066.55 62.51 o 1 9 1 437.32 500.77 35.48 o 3 9 1 547.70 591.31 35.56 o 5 9 1 8362.33 8435.34 474.19 o 7 9 1 1382.67 1338.48 121.38 o -6 10 1 5.65 23.05 16.21 o -4 10 1 1084.00 1004.66 54.62 o -2 10 1 3978.46 3764.55 102.59 o 0 10 1 371.13 402.46 30.52 o 2 10 1 594.35 702.64 39.63 o 4 10 1 756.89 792.83 70.03 o -3 11 1 1712.63 1629.85 83.74 o -1 11 1 22.32 28.96 18.42 o 1 11 1 87.88 92.22 19.99 o 3 11 1 1079.84 1095.88 111.37 o -12 0 2 3163.78 3191.56 284.15 o -10 0 2 22498.60 22803.63 269.87 o -8 0 2 874.10 838.42 36.02 o -6 0 2 22869.30 24092.13 202.10 o -4 0 2 21272.98 21237.82 552.62 o -2 0 2 11301.61 12938.04 262.01 o 0 0 2 85860.27 81487.55 1741.17 o 2 0 2 925.32 941.62 22.95 o 4 0 2 45699.38 45282.73 1224.00 o 6 0 2 71.80 70.15 15.29 o 8 0 2 260.77 322.49 40.41 o 10 0 2 11299.07 11324.02 481.23 o -11 1 2 40.08 62.98 19.28 o -9 1 2 478.61 491.06 23.99 o -7 1 2 37837.07 38338.16 402.60 o -5 1 2 11118.68 11303.38 225.26 o -3 1 2 12937.70 12388.58 196.31 o -1 1 2 918.85 963.68 17.68 o 1 1 2 12476.71 13582.41 305.58 o 3 1 2 11577.32 11398.46 192.68 o 5 1 2 7357.66 7114.92 80.01 o 7 1 2 17710.63 17112.65 138.63 o 9 1 2 2574.44 2549.57 75.72 o 11 1 2 3259.97 3377.00 134.05 o -12 2 2 748.34 756.45 42.23 o -10 2 2 4538.92 4526.61 89.11 o -8 2 2 1070.54 1044.79 33.63 o -6 2 2 48.75 99.20 16.18 o -4 2 2 3769.93 3992.15 81.77 o -2 2 2 443.86 468.10 13.48 o 0 2 2 68.13 120.84 11.80 o 2 2 2 2698.86 2702.49 68.57 o 4 2 2 10150.60 10135.53 158.84 o 6 2 2 403.94 413.50 19.68 o 8 2 2 1093.54 1054.03 37.52 o 10 2 2 1509.84 1467.18 61.96 o -11 3 2 65.73 102.47 21.08 o -9 3 2 852.33 766.78 36.03 o -7 3 2 40.91 65.78 10.31 o -5 3 2 1621.24 1618.06 35.71 o -3 3 2 1348.75 1485.88 25.41 o -1 3 2 3810.29 3968.91 58.76 o 1 3 2 672.51 727.85 19.24 o 3 3 2 329.66 365.90 16.70 o 5 3 2 1335.65 1308.54 29.39 o 7 3 2 135.60 185.77 17.16 o 9 3 2 706.42 715.58 43.04 o -12 4 2 3687.34 3790.96 95.57 o -10 4 2 8252.81 8438.86 154.95 o -8 4 2 609.86 654.36 33.18 o -6 4 2 2445.38 2355.10 43.73 o -4 4 2 1583.29 1578.67 29.12 o -2 4 2 3921.53 3976.08 44.08 o 0 4 2 26617.39 26763.79 405.67 o 2 4 2 8519.25 8663.54 252.68 o 4 4 2 10852.56 10694.65 160.83 o 6 4 2 72.86 69.61 13.06 o 8 4 2 1.29 54.10 15.83 o 10 4 2 2623.28 2686.24 180.00 o -11 5 2 2092.31 2267.50 79.40 o -9 5 2 28.78 67.76 19.69 o -7 5 2 23459.04 23381.60 541.54 o -5 5 2 6250.12 6036.91 111.72 o -3 5 2 48718.02 48163.99 655.52 o -1 5 2 1188.37 1291.44 30.11 o 1 5 2 2989.51 2974.68 105.21 o 3 5 2 26988.05 27083.01 560.86 o 5 5 2 1418.95 1356.44 40.37 o 7 5 2 13848.04 13571.72 347.44 o 9 5 2 2767.47 2633.48 81.73 o -10 6 2 7387.44 7783.22 146.36 o -8 6 2 161.64 186.59 23.59 o -6 6 2 8389.13 8110.76 174.42 o -4 6 2 1434.14 1450.28 39.44 o -2 6 2 7743.09 7723.03 109.87 o 0 6 2 36981.67 37256.75 993.34 o 2 6 2 2969.42 2913.73 78.95 o 4 6 2 9555.98 9520.46 222.75 o 6 6 2 90.39 112.97 18.50 o 8 6 2 257.18 333.42 31.93 o -9 7 2 78.18 147.09 34.83 o -7 7 2 5269.90 5218.15 112.88 o -5 7 2 578.75 567.49 37.58 o -3 7 2 2891.29 2845.87 58.80 o -1 7 2 913.80 938.81 34.22 o 1 7 2 1304.53 1349.87 43.36 o 3 7 2 4043.45 4034.11 113.32 o 5 7 2 1001.89 938.78 38.80 o 7 7 2 2038.69 2029.79 69.68 o -8 8 2 1191.00 1222.96 59.68 o -6 8 2 612.38 623.08 43.56 o -4 8 2 33.40 37.42 15.70 o -2 8 2 700.91 733.86 33.67 o 0 8 2 319.21 352.79 29.05 o 2 8 2 1733.42 1859.61 75.71 o 4 8 2 49.76 66.30 18.52 o 6 8 2 455.63 502.19 39.16 o -7 9 2 5465.31 5492.02 207.05 o -5 9 2 3212.54 3184.16 105.61 o -3 9 2 2151.35 2090.79 98.65 o -1 9 2 593.08 598.27 38.14 o 1 9 2 781.88 887.13 62.55 o 3 9 2 538.37 580.76 47.56 o 5 9 2 3072.07 3095.92 189.78 o -6 10 2 2098.90 2200.54 133.64 o -4 10 2 3556.81 3436.81 151.10 o -2 10 2 1153.49 1296.02 62.45 o 0 10 2 12673.08 13092.87 330.37 o 2 10 2 2647.65 2688.40 92.85 o 4 10 2 9570.57 9266.53 1588.49 o -3 11 2 7672.64 7627.55 327.92 o -1 11 2 303.35 374.01 46.65 o 1 11 2 623.34 680.04 59.99 o -11 1 3 304.87 353.85 31.15 o -9 1 3 628.25 661.37 27.39 o -7 1 3 2909.77 2890.45 60.40 o -5 1 3 11955.14 11767.15 181.08 o -3 1 3 10782.61 11169.30 204.18 o -1 1 3 5055.08 5025.20 146.93 o 1 1 3 427.08 463.14 14.05 o 3 1 3 988.89 1009.73 23.47 o 5 1 3 1509.56 1561.59 38.13 o 7 1 3 1887.15 1845.42 61.96 o 9 1 3 4898.31 4768.78 167.25 o -12 2 3 13832.23 13941.87 207.08 o -10 2 3 2819.96 2904.73 72.06 o -8 2 3 18231.35 18011.51 180.34 o -6 2 3 167.98 190.45 14.12 o -4 2 3 1294.48 1284.55 43.80 o -2 2 3 33630.15 33661.34 600.77 o 0 2 3 3192.95 3064.57 86.76 o 2 2 3 37101.10 37441.80 859.63 o 4 2 3 5706.08 5520.60 128.42 o 6 2 3 8495.34 8310.41 185.64 o 8 2 3 2589.33 2545.11 92.52 o -11 3 3 3445.44 3491.26 85.79 o -9 3 3 10880.80 10691.11 138.89 o -7 3 3 5936.87 5848.75 124.12 o -5 3 3 31361.51 30261.98 663.61 o -3 3 3 2588.48 2641.31 40.74 o -1 3 3 39937.81 39365.48 581.28 o 1 3 3 541.98 517.00 16.01 o 3 3 3 79.06 147.45 32.00 o 5 3 3 18838.76 18490.33 430.74 o 7 3 3 2790.25 2663.90 96.18 o -12 4 3 4684.67 4896.12 135.65 o -10 4 3 822.01 882.08 43.19 o -8 4 3 6797.69 6614.53 93.17 o -6 4 3 2280.98 2099.10 85.86 o -4 4 3 4.37 17.56 5.86 o -2 4 3 15100.49 14212.82 438.91 o 0 4 3 3945.44 3783.69 67.25 o 2 4 3 7322.57 7653.87 138.59 o 4 4 3 3147.55 3114.36 60.45 o 6 4 3 3124.26 2998.41 72.24 o 8 4 3 483.44 500.79 48.76 o -11 5 3 334.09 420.57 39.14 o -9 5 3 47.78 54.12 17.04 o -7 5 3 34.44 48.80 11.51 o -5 5 3 1657.49 1608.54 53.93 o -3 5 3 73.19 101.76 11.61 o -1 5 3 818.89 810.43 25.89 o 1 5 3 1348.27 1316.00 36.39 o 3 5 3 27.16 27.83 12.31 o 5 5 3 31.18 53.26 13.64 o 7 5 3 57.06 82.00 21.82 o -10 6 3 1636.88 1850.15 83.03 o -8 6 3 1118.96 1304.42 71.75 o -6 6 3 875.25 866.61 34.43 o -4 6 3 127.42 164.52 17.26 o -2 6 3 1106.73 1169.58 33.27 o 0 6 3 5022.75 5202.65 168.17 o 2 6 3 2330.55 2528.41 81.43 o 4 6 3 1670.00 1700.03 73.05 o 6 6 3 263.24 304.42 34.38 o 8 6 3 61.96 64.54 30.82 o -9 7 3 3772.48 3865.55 120.24 o -7 7 3 2204.27 2192.26 74.02 o -5 7 3 15500.52 15113.81 292.85 o -3 7 3 3917.66 3847.36 71.00 o -1 7 3 12499.67 12230.99 234.68 o 1 7 3 329.66 403.62 29.33 o 3 7 3 80.01 94.65 20.70 o 5 7 3 7441.53 7678.42 219.13 o -8 8 3 8129.31 8147.82 347.99 o -6 8 3 56.44 52.71 18.79 o -4 8 3 571.15 595.77 36.25 o -2 8 3 8850.40 8569.10 146.34 o 0 8 3 1971.98 2115.55 71.54 o 2 8 3 21704.53 23184.63 650.70 o 4 8 3 3761.07 3823.62 186.64 o 6 8 3 3300.45 3128.98 184.32 o -7 9 3 1820.04 1909.09 75.82 o -5 9 3 5099.20 4841.43 168.57 o -3 9 3 1176.17 1184.91 63.53 o -1 9 3 7423.18 7467.88 163.67 o 1 9 3 5.01 21.70 18.02 o 3 9 3 364.17 418.59 43.03 o 5 9 3 4372.64 5170.75 255.38 o -4 10 3 400.85 390.27 53.69 o -2 10 3 2234.98 2387.03 97.11 o 0 10 3 25.72 72.12 23.10 o 2 10 3 1052.11 1209.06 88.52 o -12 0 4 1451.10 1480.24 94.05 o -10 0 4 12906.14 13231.93 265.94 o -8 0 4 3411.47 3291.85 119.59 o -6 0 4 29705.08 27448.73 1008.29 o -4 0 4 5118.31 5080.43 149.68 o -2 0 4 1649.77 1687.31 258.86 o 0 0 4 36926.91 37188.74 418.45 o 2 0 4 3472.44 3313.17 82.75 o 4 0 4 22642.13 23022.04 1943.93 o 6 0 4 139.37 198.39 38.48 o 8 0 4 2826.53 2917.75 134.33 o -11 1 4 154.76 164.31 28.78 o -9 1 4 150.85 176.26 26.99 o -7 1 4 8314.98 8124.08 163.91 o -5 1 4 2694.85 2656.46 57.05 o -3 1 4 32875.30 31214.44 863.18 o -1 1 4 7203.08 6816.85 113.85 o 1 1 4 1636.02 1687.02 75.79 o 3 1 4 5126.45 5106.73 112.92 o 5 1 4 205.40 259.59 28.29 o 7 1 4 6837.22 6996.36 285.38 o -12 2 4 1005.37 1016.71 66.88 o -10 2 4 1152.59 1120.95 54.66 o -8 2 4 154.18 189.48 25.90 o -6 2 4 1146.93 1092.93 44.73 o -4 2 4 70.59 76.27 11.58 o -2 2 4 74.68 84.70 11.33 o 0 2 4 3141.29 2965.45 83.33 o 2 2 4 3227.58 3126.36 113.80 o 4 2 4 1719.68 1692.00 57.19 o 6 2 4 12.95 17.48 15.17 o 8 2 4 51.56 63.54 41.56 o -11 3 4 294.07 285.69 43.04 o -9 3 4 383.23 362.11 35.00 o -7 3 4 964.46 987.63 46.57 o -5 3 4 1446.87 1423.98 44.46 o -3 3 4 15.76 33.37 9.52 o -1 3 4 963.02 952.70 29.11 o 1 3 4 450.72 465.21 24.25 o 3 3 4 177.94 199.69 24.98 o 5 3 4 1238.23 1311.74 55.55 o 7 3 4 620.18 725.14 73.15 o -10 4 4 9395.42 9225.99 191.94 o -8 4 4 3268.23 3164.30 92.22 o -6 4 4 2446.58 2412.07 60.86 o -4 4 4 1520.77 1467.51 45.48 o 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