#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/65/2016570.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_2016570_Fobs loop_ _publ_author_name 'Reeswinkel, Thomas' 'Sparta, Karine M.' 'Roth, Georg' _publ_section_title ; Ba~3~Li~2~V~2~O~7~Cl~4~, a new vanadate with a channel structure ; _journal_coeditor_code SQ3118 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i38 _journal_page_last i40 _journal_volume 64 _journal_year 2008 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.592 _cell_angle_gamma 90.000 _cell_length_a 16.1215 _cell_length_b 5.7630 _cell_length_c 14.3795 _exptl_crystal_F_000 1376.00 _reflns_d_resolution_high 0.6197 _[local]_cod_data_source_file sq3118Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'Ba3Li2V2O7Cl4 C 1 2/m 1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 845.67 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 1012.09 1108.36 205.73 o 6 0 0 242830.69 244423.94 4306.94 o 8 0 0 215156.23 209727.00 2745.63 o 10 0 0 30989.63 28712.25 752.22 o 12 0 0 3293.78 3465.86 225.71 o 14 0 0 59571.26 58422.62 1635.61 o 16 0 0 116079.69 112600.32 1760.69 o 18 0 0 5919.17 6386.55 152.75 o 20 0 0 3906.98 4305.68 150.92 o 22 0 0 60113.89 59528.79 854.43 o 24 0 0 2589.11 2462.80 182.20 o 1 1 0 3749.27 3589.89 304.47 o 3 1 0 126536.93 125769.05 1652.14 o 5 1 0 294515.09 292772.63 5780.03 o 7 1 0 46019.88 45190.07 665.32 o 9 1 0 314.94 507.28 100.77 o 11 1 0 292534.22 283695.47 2116.06 o 13 1 0 5353.71 5939.44 233.71 o 15 1 0 3645.73 3813.18 121.58 o 17 1 0 22567.75 23055.26 235.24 o 19 1 0 26090.79 26279.57 288.19 o 21 1 0 5188.26 5515.83 117.52 o 23 1 0 783.22 775.66 124.87 o 25 1 0 13204.38 12540.58 209.88 o 0 2 0 715163.06 623852.69 18104.09 o 2 2 0 19888.67 19072.25 312.05 o 4 2 0 44438.31 42673.52 1173.72 o 6 2 0 184825.92 181218.41 2927.77 o 8 2 0 82230.89 79376.25 452.92 o 10 2 0 23771.85 23423.15 341.62 o 12 2 0 939.94 1176.59 116.30 o 14 2 0 48684.99 49841.14 597.62 o 16 2 0 72613.77 75591.55 781.16 o 18 2 0 6341.82 6282.36 110.48 o 20 2 0 832.54 949.29 110.37 o 22 2 0 49302.43 49277.68 613.24 o 24 2 0 855.06 953.84 131.70 o 1 3 0 271.18 527.64 209.89 o 3 3 0 72170.83 69239.35 649.23 o 5 3 0 158523.00 159102.50 2498.60 o 7 3 0 31461.26 30484.63 414.80 o 9 3 0 19.24 70.05 118.51 o 11 3 0 194258.89 194735.34 3031.39 o 13 3 0 2426.29 2398.71 111.61 o 15 3 0 3228.41 3386.08 108.52 o 17 3 0 15294.41 14826.05 344.00 o 19 3 0 19189.77 19134.17 311.69 o 21 3 0 3346.14 3561.45 131.01 o 23 3 0 782.58 799.66 145.14 o 0 4 0 444809.53 406405.53 24584.51 o 2 4 0 6489.59 6257.94 197.08 o 4 4 0 2140.76 2114.17 143.49 o 6 4 0 91849.69 91096.03 1589.76 o 8 4 0 87825.44 88108.69 2134.17 o 10 4 0 11716.95 11824.65 167.36 o 12 4 0 438.14 509.53 116.11 o 14 4 0 30937.52 31444.08 429.70 o 16 4 0 64602.46 65216.46 694.72 o 18 4 0 4036.90 4247.95 127.61 o 20 4 0 2000.60 1983.59 135.56 o 22 4 0 36873.51 35020.84 443.15 o 1 5 0 176.55 361.40 123.19 o 3 5 0 40503.54 38985.50 595.91 o 5 5 0 84945.76 82299.28 1343.54 o 7 5 0 14157.73 13562.24 313.93 o 9 5 0 139.58 381.12 132.04 o 11 5 0 107672.05 111487.08 1019.90 o 13 5 0 1850.28 2171.86 131.94 o 15 5 0 1629.09 1866.58 124.06 o 17 5 0 11020.87 10451.57 230.32 o 19 5 0 11976.51 11892.31 185.34 o 21 5 0 2841.48 2675.29 156.78 o 0 6 0 138011.08 141625.66 686.83 o 2 6 0 2570.61 2686.29 160.54 o 4 6 0 8312.08 8182.85 138.05 o 6 6 0 42595.67 41022.12 458.02 o 8 6 0 24373.31 24708.08 246.49 o 10 6 0 4999.10 4951.49 148.97 o 12 6 0 657.24 793.64 144.08 o 14 6 0 14608.89 14511.35 220.57 o 16 6 0 26399.37 25329.67 454.69 o 18 6 0 3050.28 3075.13 336.58 o 1 7 0 125.57 405.30 120.64 o 3 7 0 13653.04 13951.95 144.42 o 5 7 0 31539.38 32097.63 279.73 o 7 7 0 8306.28 8658.46 140.01 o 9 7 0 72.74 151.16 128.55 o 11 7 0 45880.05 46423.56 588.57 o 13 7 0 179.30 210.60 167.06 o 15 7 0 1107.25 1172.27 159.10 o 0 8 0 66999.62 67055.45 1195.21 o 2 8 0 514.86 511.82 125.96 o 4 8 0 1169.70 1294.03 122.51 o 6 8 0 16410.53 15723.59 201.04 o 8 8 0 14288.79 14222.90 157.51 o 10 8 0 1816.76 1764.59 155.81 o 12 8 0 11.00 78.88 164.12 o 1 9 0 5.95 88.88 145.78 o 3 9 0 6304.01 5737.22 176.70 o 5 9 0 14925.16 13375.00 321.13 o -26 0 1 204.94 111.50 333.51 o -24 0 1 53.06 9.92 186.43 o -22 0 1 480.86 426.70 181.72 o -20 0 1 32.93 225.50 154.19 o -18 0 1 2119.41 2262.53 159.61 o -16 0 1 5010.61 5272.80 154.72 o -14 0 1 969.93 1058.45 157.79 o -12 0 1 9620.29 9661.43 231.20 o -10 0 1 45.53 457.91 259.92 o -8 0 1 9326.55 9100.26 182.30 o -6 0 1 74.78 246.99 188.66 o -4 0 1 5290.56 5209.62 234.87 o -2 0 1 2903.66 2681.00 419.34 o 2 0 1 903.23 869.78 337.03 o 4 0 1 37546.91 37595.61 820.55 o 6 0 1 1876.34 2010.71 160.26 o 8 0 1 603.98 514.37 142.33 o 10 0 1 1495.95 1541.55 133.93 o 12 0 1 3543.34 3360.95 133.47 o 14 0 1 1352.23 1319.65 138.99 o 16 0 1 243.72 592.61 136.89 o 18 0 1 205.28 364.30 136.19 o 20 0 1 3137.71 3350.83 204.01 o 22 0 1 224.11 309.12 168.83 o 24 0 1 1255.86 1322.84 181.03 o -25 1 1 793.35 828.42 138.01 o -23 1 1 1053.01 1345.09 119.33 o -21 1 1 202.94 312.87 108.77 o -19 1 1 2366.44 2465.19 104.38 o -17 1 1 0.52 284.41 95.35 o -15 1 1 7.27 215.32 95.04 o -13 1 1 440.66 753.98 106.95 o -11 1 1 6664.74 6398.85 122.03 o -9 1 1 232.62 418.26 112.28 o -7 1 1 4717.54 4375.75 126.27 o -5 1 1 25283.49 24262.85 321.24 o -3 1 1 28474.67 28146.83 685.73 o -1 1 1 14318.82 14068.60 371.55 o 1 1 1 82.40 1.14 204.63 o 3 1 1 10394.16 10204.21 222.78 o 5 1 1 7779.87 7927.81 171.52 o 7 1 1 140.35 323.39 100.80 o 9 1 1 3501.23 3420.82 101.73 o 11 1 1 520.98 711.30 106.00 o 13 1 1 542.69 708.88 95.98 o 15 1 1 1368.65 1367.92 99.21 o 17 1 1 11.60 -23.04 98.52 o 19 1 1 634.06 1107.10 111.89 o 21 1 1 276.90 446.15 109.02 o 23 1 1 15.97 71.95 121.98 o 25 1 1 1663.13 1466.74 141.40 o -24 2 1 169.45 181.30 137.25 o -22 2 1 419.49 412.34 117.79 o -20 2 1 324.67 385.26 110.85 o -18 2 1 2070.66 2196.98 106.38 o -16 2 1 1324.08 1603.42 99.14 o -14 2 1 463.67 639.50 100.50 o -12 2 1 14774.09 14391.64 254.36 o -10 2 1 190.80 303.67 112.47 o -8 2 1 2459.61 2434.59 111.73 o -6 2 1 2146.55 2064.39 135.69 o -4 2 1 7249.43 6969.69 176.68 o -2 2 1 11009.34 10789.29 405.34 o 0 2 1 2064.41 1832.26 225.09 o 2 2 1 2267.97 2624.40 180.98 o 4 2 1 21068.35 18725.64 262.69 o 6 2 1 977.89 1170.78 123.49 o 8 2 1 1842.54 2093.08 110.05 o 10 2 1 6700.27 6573.25 111.09 o 12 2 1 1079.22 1125.03 101.90 o 14 2 1 4516.05 4609.49 99.96 o 16 2 1 13.42 247.51 104.04 o 18 2 1 77.39 11.14 100.84 o 20 2 1 1514.63 1861.53 169.31 o 22 2 1 881.16 963.07 116.08 o 24 2 1 451.17 608.30 137.03 o -23 3 1 1037.21 849.68 153.57 o -21 3 1 179.86 377.77 139.67 o -19 3 1 1447.16 1687.52 119.33 o -17 3 1 13.34 156.84 109.99 o -15 3 1 62.86 148.18 110.12 o -13 3 1 403.19 718.60 117.57 o -11 3 1 3768.53 4006.23 157.52 o -9 3 1 254.00 348.39 148.76 o -7 3 1 4816.44 4723.83 141.60 o -5 3 1 13176.04 12850.54 282.59 o -3 3 1 10826.45 10036.55 255.28 o -1 3 1 5740.84 5422.03 179.11 o 1 3 1 478.36 597.14 165.91 o 3 3 1 5608.74 5590.85 184.09 o 5 3 1 2347.19 2185.89 139.87 o 7 3 1 145.03 227.79 123.84 o 9 3 1 3331.99 3375.02 116.58 o 11 3 1 636.38 635.96 105.80 o 13 3 1 312.43 518.86 105.35 o 15 3 1 952.91 1172.29 105.98 o 17 3 1 0.11 -86.12 108.70 o 19 3 1 420.56 479.02 117.95 o 21 3 1 253.92 517.82 124.15 o 23 3 1 23.55 66.49 143.18 o -22 4 1 361.21 307.86 154.62 o -20 4 1 85.22 153.87 141.05 o -18 4 1 1145.29 1219.56 129.47 o -16 4 1 2823.25 2606.43 121.72 o -14 4 1 670.13 793.50 115.84 o -12 4 1 4234.49 4312.37 124.91 o -10 4 1 15.13 247.63 119.11 o -8 4 1 3822.98 3741.18 131.35 o -6 4 1 4.88 184.15 124.01 o -4 4 1 1608.07 2002.77 153.22 o -2 4 1 884.11 1164.49 165.70 o 0 4 1 2000.19 2328.07 184.60 o 2 4 1 406.35 459.39 163.17 o 4 4 1 11152.64 10740.95 256.58 o 6 4 1 441.68 497.10 132.98 o 8 4 1 424.88 612.44 121.12 o 10 4 1 604.67 665.23 118.16 o 12 4 1 1321.28 1331.31 112.86 o 14 4 1 838.01 982.96 108.54 o 16 4 1 68.63 253.98 113.24 o 18 4 1 186.10 374.35 118.88 o 20 4 1 2012.82 2171.80 137.73 o 22 4 1 103.13 69.32 152.55 o -21 5 1 78.08 255.14 157.72 o -19 5 1 1822.01 1915.33 140.33 o -17 5 1 9.99 209.41 128.51 o -15 5 1 68.21 267.48 131.69 o -13 5 1 162.91 514.97 141.91 o -11 5 1 4229.92 4265.18 136.65 o -9 5 1 102.87 300.32 122.29 o -7 5 1 1008.05 1070.84 117.58 o -5 5 1 5455.31 5353.14 214.67 o -3 5 1 7893.64 7959.86 148.15 o -1 5 1 2266.47 2224.92 144.42 o 1 5 1 42.69 301.26 151.45 o 3 5 1 1861.47 2036.61 131.72 o 5 5 1 2724.54 2992.18 157.64 o 7 5 1 33.15 285.28 161.39 o 9 5 1 1120.62 1463.43 124.52 o 11 5 1 430.02 488.36 125.19 o 13 5 1 588.24 716.48 117.42 o 15 5 1 677.64 806.26 124.82 o 17 5 1 23.95 135.77 127.18 o 19 5 1 241.06 192.92 135.83 o 21 5 1 101.86 -52.83 161.45 o -18 6 1 567.53 464.58 149.01 o -16 6 1 506.39 659.77 144.73 o -14 6 1 457.45 568.02 148.65 o -12 6 1 3310.64 3539.76 151.42 o -10 6 1 4.38 130.53 145.54 o -8 6 1 848.77 1056.98 141.57 o -6 6 1 45.76 158.78 127.89 o -4 6 1 1219.54 1424.73 115.29 o -2 6 1 1386.54 1520.90 117.72 o 0 6 1 1240.70 1549.03 119.74 o 2 6 1 10.07 159.47 111.04 o 4 6 1 4497.33 4955.97 144.52 o 6 6 1 29.26 198.98 123.41 o 8 6 1 555.60 907.34 145.45 o 10 6 1 1056.30 1078.54 127.01 o 12 6 1 174.02 384.76 155.70 o 14 6 1 1378.67 1636.61 158.39 o 16 6 1 27.03 113.09 146.95 o 18 6 1 0.08 19.75 170.84 o -17 7 1 38.76 54.53 211.93 o -15 7 1 26.82 -77.92 148.54 o -13 7 1 142.65 467.93 160.04 o -11 7 1 982.39 1062.77 164.90 o -9 7 1 216.60 338.49 144.67 o -7 7 1 1374.70 1507.52 131.62 o -5 7 1 2647.23 2614.49 125.34 o -3 7 1 1904.97 2048.91 112.95 o -1 7 1 531.97 540.95 120.22 o 1 7 1 76.81 237.62 111.51 o 3 7 1 876.38 866.93 117.80 o 5 7 1 617.15 718.43 114.95 o 7 7 1 82.77 199.75 128.71 o 9 7 1 1189.49 1267.27 127.80 o 11 7 1 320.67 638.81 138.91 o 13 7 1 195.19 196.61 171.67 o 15 7 1 349.14 332.33 177.43 o 17 7 1 0.78 -268.96 268.96 o -12 8 1 603.62 634.83 164.84 o -10 8 1 9.24 175.68 140.38 o -8 8 1 855.89 856.54 150.05 o -6 8 1 22.63 150.36 131.21 o -4 8 1 163.26 274.34 122.90 o -2 8 1 236.69 362.92 129.28 o 0 8 1 717.49 625.74 128.48 o 2 8 1 225.57 307.37 128.85 o 4 8 1 1995.30 2076.04 126.30 o 6 8 1 82.26 247.46 134.81 o 8 8 1 185.79 234.65 130.83 o 10 8 1 71.12 -33.73 159.27 o 12 8 1 143.96 166.64 160.94 o -5 9 1 700.55 479.30 143.35 o -3 9 1 1788.61 1672.98 139.97 o -1 9 1 267.48 248.13 137.89 o 1 9 1 42.65 76.47 136.80 o 3 9 1 218.04 127.85 140.74 o 5 9 1 600.97 506.45 126.75 o -24 0 2 6.37 108.19 179.31 o -22 0 2 4369.19 4579.72 166.55 o -20 0 2 1382.85 1419.31 156.88 o -18 0 2 55662.95 54358.20 1132.27 o -16 0 2 728.43 813.51 142.65 o -14 0 2 18098.10 17444.23 371.05 o -12 0 2 56550.75 55901.50 871.19 o -10 0 2 43009.29 40247.98 570.76 o -8 0 2 30937.73 30139.26 469.54 o -6 0 2 7823.29 7544.86 325.77 o -4 0 2 86518.75 81563.27 2818.90 o -2 0 2 33291.93 33969.64 801.40 o 0 0 2 68925.36 79462.80 1306.27 o 2 0 2 6585.80 6269.72 246.88 o 4 0 2 200673.69 208327.39 5942.67 o 6 0 2 4735.39 4236.41 184.90 o 8 0 2 22275.67 20712.66 462.52 o 10 0 2 64965.80 62358.13 553.58 o 12 0 2 26521.14 25717.45 539.45 o 14 0 2 14124.54 14187.99 147.84 o 16 0 2 1114.32 1582.57 136.98 o 18 0 2 38975.15 39488.95 664.51 o 20 0 2 9278.39 9101.79 222.59 o 22 0 2 21838.73 22787.01 229.94 o 24 0 2 1042.66 1017.52 185.72 o -25 1 2 5139.36 4846.45 152.28 o -23 1 2 18140.12 17922.90 177.84 o -21 1 2 9280.21 9404.20 200.11 o -19 1 2 12679.84 12871.69 125.55 o -17 1 2 1286.41 1489.23 122.70 o -15 1 2 42319.22 41726.66 357.66 o -13 1 2 7897.41 8076.53 113.52 o -11 1 2 20629.25 19949.74 200.97 o -9 1 2 1524.20 1736.40 110.19 o -7 1 2 173358.48 165171.69 2275.09 o -5 1 2 15.99 43.04 147.50 o -3 1 2 45429.77 44227.13 918.28 o -1 1 2 139897.14 143514.64 2575.26 o 1 1 2 42921.78 41867.32 965.55 o 3 1 2 25790.89 25916.34 474.00 o 5 1 2 3248.29 3344.86 123.44 o 7 1 2 113679.88 112758.23 1747.07 o 9 1 2 15651.37 15002.51 273.51 o 11 1 2 38232.54 37607.28 371.68 o 13 1 2 7856.49 7908.34 153.62 o 15 1 2 79011.37 79742.73 1055.17 o 17 1 2 1891.30 2024.22 100.82 o 19 1 2 6178.16 6292.28 165.89 o 21 1 2 13215.05 13566.34 185.39 o 23 1 2 11567.78 11785.54 183.37 o 25 1 2 1417.83 1230.35 144.25 o -24 2 2 264.59 392.18 138.04 o -22 2 2 5236.23 5163.14 128.87 o -20 2 2 3152.97 3215.46 114.03 o -18 2 2 43058.80 43339.47 565.26 o -16 2 2 30.43 -22.24 100.80 o -14 2 2 18872.29 18225.79 358.94 o -12 2 2 69820.25 67312.53 749.13 o -10 2 2 31548.71 30999.85 301.32 o -8 2 2 8347.28 7960.02 166.98 o -6 2 2 4308.61 4142.40 155.13 o -4 2 2 118371.20 115042.82 2122.30 o -2 2 2 27871.14 26226.51 355.17 o 0 2 2 17939.11 16339.37 268.20 o 2 2 2 11593.30 10946.89 174.21 o 4 2 2 202473.70 201573.67 3826.31 o 6 2 2 422.27 329.52 109.37 o 8 2 2 9789.63 9320.62 164.98 o 10 2 2 75524.57 75376.66 896.50 o 12 2 2 27646.70 27645.90 333.45 o 14 2 2 5560.55 5670.18 101.12 o 16 2 2 630.95 714.09 92.85 o 18 2 2 45054.69 44960.81 650.70 o 20 2 2 8661.18 9068.08 112.26 o 22 2 2 13493.85 13383.38 189.22 o 24 2 2 961.93 1003.39 132.66 o -23 3 2 14462.77 14265.65 273.98 o -21 3 2 6794.52 6608.21 146.89 o -19 3 2 9999.86 10146.30 250.99 o -17 3 2 781.11 615.34 112.22 o -15 3 2 32370.16 33456.21 544.39 o -13 3 2 5192.67 5082.06 117.94 o -11 3 2 13340.83 13641.34 349.75 o -9 3 2 1156.59 1170.98 120.92 o -7 3 2 114924.91 114008.22 2597.10 o -5 3 2 166.69 357.88 167.11 o -3 3 2 20803.32 19683.31 450.96 o -1 3 2 78261.99 73308.19 2149.49 o 1 3 2 33109.87 33009.91 420.48 o 3 3 2 16263.83 15125.82 406.11 o 5 3 2 2334.59 2623.19 139.06 o 7 3 2 69985.98 67597.93 844.04 o 9 3 2 13648.64 13491.11 316.42 o 11 3 2 28556.62 27953.70 238.86 o 13 3 2 7072.59 7341.15 108.34 o 15 3 2 57303.57 57819.85 854.34 o 17 3 2 1244.25 1323.32 104.72 o 19 3 2 5257.36 5371.35 154.88 o 21 3 2 11084.70 10894.95 150.95 o 23 3 2 8538.04 8410.94 149.30 o -22 4 2 3032.64 2997.68 154.79 o -20 4 2 571.83 506.88 136.46 o -18 4 2 30538.07 30432.53 587.21 o -16 4 2 712.23 680.33 117.51 o -14 4 2 11248.71 11557.23 309.35 o -12 4 2 29910.66 30625.57 484.64 o -10 4 2 20712.24 20733.89 389.46 o -8 4 2 14328.65 13797.73 429.90 o -6 4 2 1392.30 1695.49 161.47 o -4 4 2 38623.64 39420.99 508.10 o -2 4 2 11293.48 10815.78 202.67 o 0 4 2 23492.97 22823.45 245.00 o 2 4 2 3270.02 2949.49 159.00 o 4 4 2 79928.92 78439.41 1103.84 o 6 4 2 3181.67 3303.01 128.38 o 8 4 2 10601.25 10661.62 127.78 o 10 4 2 32955.28 32430.79 479.26 o 12 4 2 13515.16 13195.36 209.43 o 14 4 2 8395.13 8285.26 168.31 o 16 4 2 1015.98 1279.30 114.54 o 18 4 2 21137.59 21592.74 325.66 o 20 4 2 5208.24 5235.76 137.36 o 22 4 2 14895.89 14098.75 185.04 o -21 5 2 3686.33 3516.85 195.94 o -19 5 2 7943.24 7906.82 307.35 o -17 5 2 323.96 458.17 142.60 o -15 5 2 15658.30 15940.08 252.37 o -13 5 2 2428.04 2588.74 129.59 o -11 5 2 10177.31 10404.44 180.02 o -9 5 2 600.62 700.56 121.53 o -7 5 2 48398.28 49211.12 693.27 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