#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014306.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_2014306_Fobs loop_ _publ_author_name 'Tsirlin, Alexander A.' 'Dikarev, Evgeny V.' 'Shpanchenko, Roman V.' 'Antipov, Evgeny V.' _publ_section_title ; A new whitlockite, Ca~8.42~Na~1.16~V(PO~4~)~7~ ; _journal_coeditor_code BC1085 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i13 _journal_page_last i15 _journal_volume 62 _journal_year 2006 _space_group_IT_number 161 _symmetry_space_group_name_Hall 'R 3 -2"c' _symmetry_space_group_name_H-M 'R 3 c :H' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 10.3273 _cell_length_b 10.3273 _cell_length_c 37.0980 _exptl_crystal_F_000 3209.00 _reflns_d_resolution_high 0.7518 _[local]_cod_data_source_file bc1085Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' brown_new' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1018.11 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-y, -x, z+1/2' '-x+y, -x, z' 'x, x-y, z+1/2' '-x+y, y, z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-y+2/3, -x+1/3, z+5/6' '-x+y+2/3, -x+1/3, z+1/3' 'x+2/3, x-y+1/3, z+5/6' '-x+y+2/3, y+1/3, z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-y+1/3, -x+2/3, z+7/6' '-x+y+1/3, -x+2/3, z+2/3' 'x+1/3, x-y+2/3, z+7/6' '-x+y+1/3, y+2/3, z+7/6' 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 0 0 -48 27813.87 32569.24 651.00 o -1 2 -48 15502.44 16502.24 278.60 o -2 3 -47 178.86 149.73 32.28 o 0 1 -46 7491.83 7819.28 272.89 o -2 2 -46 2003.22 1546.56 62.78 o -1 3 -46 9758.25 10676.12 152.35 o -3 4 -46 279.16 490.70 52.08 o -1 2 -45 3100.13 2959.18 62.64 o -2 4 -45 717.03 837.87 63.36 o -4 5 -45 6566.95 7159.33 172.25 o -1 1 -44 15465.02 15153.99 211.54 o 0 2 -44 35584.35 36071.95 405.01 o -2 3 -44 4875.36 6053.53 84.21 o -4 4 -44 12603.64 11997.01 228.58 o -1 4 -44 9301.12 9554.60 141.26 o -3 5 -44 31148.89 31525.59 454.99 o -1 3 -43 355.87 324.37 26.45 o -3 4 -43 95.44 118.79 22.07 o -2 5 -43 343.80 308.37 31.91 o -4 6 -43 92.82 144.21 38.53 o 0 0 -42 18318.31 19019.31 423.71 o -1 2 -42 7468.98 7435.30 95.28 o -3 3 -42 32212.76 32082.63 366.50 o 0 3 -42 7963.34 8639.35 182.56 o -2 4 -42 483.61 610.19 36.68 o -4 5 -42 12827.52 12909.86 169.53 o -1 5 -42 22457.52 21876.78 246.50 o -3 6 -42 1905.42 1977.33 63.79 o -5 7 -42 12535.07 11570.78 317.58 o -2 3 -41 5012.74 4962.36 91.29 o -1 4 -41 1297.03 1263.48 65.84 o -3 5 -41 280.26 220.89 27.75 o -5 6 -41 10728.85 10733.56 175.96 o -2 6 -41 376.93 361.00 42.64 o -4 7 -41 2872.29 2968.33 147.31 o 0 1 -40 7866.35 7154.88 227.03 o -2 2 -40 129894.41 136998.02 1274.17 o -1 3 -40 13597.57 14829.66 143.53 o -3 4 -40 76.91 77.40 18.33 o 0 4 -40 62464.93 67259.65 2849.93 o -5 5 -40 16182.81 18537.53 301.54 o -2 5 -40 568.47 348.29 70.14 o -4 6 -40 50709.42 52810.18 485.95 o -1 6 -40 1545.07 1556.74 55.21 o -6 7 -40 779.50 768.66 50.58 o -3 7 -40 13273.58 13892.96 181.85 o -1 2 -39 2351.90 2351.00 73.14 o -2 4 -39 610.98 600.89 34.33 o -4 5 -39 3898.93 3837.55 70.29 o -1 5 -39 7137.83 6981.36 114.32 o -3 6 -39 6638.05 6444.69 108.88 o -5 7 -39 1497.98 1539.09 54.23 o -2 7 -39 626.30 673.52 41.56 o -1 1 -38 7717.86 8246.50 133.96 o 0 2 -38 10576.22 11615.56 166.46 o -2 3 -38 77408.65 81535.79 895.96 o -4 4 -38 802.06 782.71 50.16 o -1 4 -38 4150.03 3962.67 79.39 o -3 5 -38 34922.38 36414.14 352.11 o 0 5 -38 75679.45 78641.66 970.50 o -5 6 -38 39748.96 41734.20 396.87 o -2 6 -38 3835.76 4256.89 86.70 o -7 7 -38 74198.52 83339.67 1444.56 o -4 7 -38 44009.17 47440.36 444.77 o -1 7 -38 7637.18 7448.22 124.51 o -6 8 -38 343.91 440.58 48.03 o -3 8 -38 9464.63 9965.44 293.82 o -1 3 -37 126.47 123.73 17.40 o -3 4 -37 7.22 45.64 15.20 o -2 5 -37 6196.50 5695.21 97.89 o -4 6 -37 5458.80 5395.80 95.80 o -1 6 -37 3363.24 3403.61 77.19 o -6 7 -37 343.36 512.98 40.91 o -3 7 -37 309.55 387.68 32.72 o -5 8 -37 1850.28 1871.50 59.99 o -2 8 -37 654.83 767.96 60.67 o -4 9 -37 206.85 277.19 69.69 o 0 0 -36 3409.34 4998.16 164.73 o -1 2 -36 2688.16 2813.49 58.44 o -3 3 -36 6036.77 6622.42 136.10 o 0 3 -36 37742.04 37719.36 402.15 o -2 4 -36 3357.23 3883.31 66.95 o -4 5 -36 24005.24 25043.40 227.47 o -1 5 -36 12606.44 12928.63 197.99 o -6 6 -36 29851.08 31434.33 468.06 o -3 6 -36 12580.36 12573.57 160.94 o 0 6 -36 3493.18 2774.20 98.83 o -5 7 -36 11787.41 12812.25 164.67 o -2 7 -36 80269.77 84767.96 727.92 o -7 8 -36 4079.42 4933.34 111.35 o -4 8 -36 12681.01 12349.30 147.26 o -1 8 -36 8817.45 9228.11 281.15 o -6 9 -36 13242.65 13427.17 345.30 o -3 9 -36 3083.88 2896.26 152.85 o -2 3 -35 10804.97 10601.17 118.47 o -1 4 -35 932.46 920.64 38.79 o -3 5 -35 345.22 331.01 27.77 o -5 6 -35 7755.32 7164.75 98.12 o -2 6 -35 524.26 552.04 33.66 o -4 7 -35 10391.17 10381.38 127.13 o -1 7 -35 385.74 327.37 30.76 o -6 8 -35 440.99 471.53 35.10 o -3 8 -35 2193.66 2054.85 54.74 o -5 9 -35 269.17 207.77 29.64 o -2 9 -35 2280.16 2424.24 141.76 o 0 1 -34 41795.82 43720.77 449.31 o -2 2 -34 71111.88 65305.58 645.44 o -1 3 -34 17834.40 16446.91 146.96 o -3 4 -34 20631.03 21147.29 177.55 o 0 4 -34 11440.95 10197.90 193.76 o -5 5 -34 64818.60 62506.05 628.48 o -2 5 -34 9637.70 11078.99 143.21 o -4 6 -34 3106.19 2871.64 65.65 o -1 6 -34 1023.56 963.46 70.42 o -6 7 -34 2189.49 1994.06 70.53 o -3 7 -34 37128.05 35589.34 350.74 o 0 7 -34 13066.07 14224.80 255.64 o -5 8 -34 3524.82 2824.08 62.12 o -2 8 -34 4486.50 4527.22 81.95 o -7 9 -34 38019.48 37309.21 728.62 o -4 9 -34 13789.96 14953.86 168.92 o -1 9 -34 6639.82 6879.11 243.14 o -1 2 -33 4504.64 4222.38 67.76 o -2 4 -33 806.67 823.11 31.23 o -4 5 -33 1570.16 1483.39 39.32 o -1 5 -33 150.42 181.10 23.28 o -3 6 -33 71.22 99.28 29.95 o -5 7 -33 62.93 92.30 21.31 o -2 7 -33 1313.12 1187.25 40.62 o -7 8 -33 1464.50 1501.36 60.09 o -4 8 -33 1925.41 1920.02 51.10 o -1 8 -33 1896.28 1964.33 54.04 o -6 9 -33 8503.64 8754.06 264.78 o -3 9 -33 223.94 229.55 25.93 o -5 10 -33 160.06 213.83 61.77 o -1 1 -32 14084.01 14034.92 180.60 o 0 2 -32 23455.09 24449.38 275.16 o -2 3 -32 2694.73 2980.22 48.81 o -4 4 -32 10697.54 10846.70 206.78 o -1 4 -32 2895.65 2591.38 51.00 o -3 5 -32 2813.68 2280.01 57.95 o 0 5 -32 7433.25 7339.72 156.80 o -5 6 -32 7708.49 8047.59 101.86 o -2 6 -32 4424.18 4599.81 74.37 o -7 7 -32 198.18 750.01 100.98 o -4 7 -32 4840.41 5100.00 80.99 o -1 7 -32 11556.27 10985.64 159.52 o -6 8 -32 3253.56 3137.78 70.56 o -3 8 -32 14368.84 15446.80 167.59 o 0 8 -32 1273.67 979.87 52.21 o -8 9 -32 5903.13 5505.03 201.95 o -5 9 -32 2984.80 2647.58 61.02 o -2 9 -32 1717.82 1522.30 49.43 o -7 10 -32 11655.17 12157.63 319.96 o -4 10 -32 636.44 823.66 91.08 o -1 3 -31 7366.25 6835.79 93.86 o -3 4 -31 3276.56 3061.66 49.62 o -2 5 -31 6155.08 5773.82 81.50 o -4 6 -31 2119.29 1889.18 45.92 o -1 6 -31 4940.81 4320.16 72.09 o -6 7 -31 7396.40 7583.31 112.29 o -3 7 -31 5097.74 5047.85 115.33 o -5 8 -31 4165.34 4354.36 92.19 o -2 8 -31 2020.56 2108.53 53.19 o -7 9 -31 233.05 237.83 39.20 o -4 9 -31 956.01 973.50 47.53 o -1 9 -31 7117.36 7090.67 98.03 o -6 10 -31 41.98 46.08 24.90 o -3 10 -31 7274.37 6952.40 137.56 o 0 0 -30 333868.84 333763.41 5413.16 o -1 2 -30 2998.48 3096.81 48.31 o -3 3 -30 35067.81 37911.52 422.90 o 0 3 -30 51585.59 51758.92 516.82 o -2 4 -30 271362.53 273625.66 1744.46 o -4 5 -30 4149.87 4145.97 59.02 o -1 5 -30 3279.92 3915.65 65.17 o -6 6 -30 100278.70 99237.38 1233.44 o -3 6 -30 15112.67 15450.92 157.52 o 0 6 -30 46327.40 43225.42 460.58 o -5 7 -30 6889.18 7565.36 99.63 o -2 7 -30 14632.83 15972.21 165.38 o -7 8 -30 5720.13 5668.18 137.48 o -4 8 -30 46520.03 45268.58 374.92 o -1 8 -30 10999.17 10704.62 126.93 o -6 9 -30 2830.65 2980.42 70.74 o -3 9 -30 5449.33 5362.62 88.37 o 0 9 -30 2107.33 1928.74 113.65 o -8 10 -30 25688.24 27030.15 582.89 o -5 10 -30 49093.63 52532.38 526.12 o -2 10 -30 789.91 483.84 52.32 o -2 3 -29 3881.47 3964.57 50.08 o -1 4 -29 30156.99 30428.19 212.80 o -3 5 -29 12536.97 12289.74 116.72 o -5 6 -29 6584.58 6325.23 109.66 o -2 6 -29 4849.75 4598.31 72.45 o -4 7 -29 947.74 1050.04 36.23 o -1 7 -29 32159.58 33127.83 263.60 o -6 8 -29 540.27 657.58 34.88 o -3 8 -29 11323.89 11433.97 134.13 o -8 9 -29 2151.21 2310.99 123.55 o -5 9 -29 13783.30 14053.26 156.01 o -2 9 -29 2286.46 2306.89 52.04 o -7 10 -29 1961.84 1888.99 80.55 o -4 10 -29 8569.91 9118.94 137.76 o 0 1 -28 77247.48 78395.33 752.93 o -2 2 -28 29545.98 27533.47 296.43 o -1 3 -28 21076.94 20852.36 190.23 o -3 4 -28 11544.23 11403.66 98.95 o 0 4 -28 74429.73 76666.74 733.06 o -5 5 -28 94286.73 99489.94 939.60 o -2 5 -28 104718.54 108670.63 793.92 o -4 6 -28 9468.71 8684.13 93.92 o -1 6 -28 1947.35 2117.93 47.73 o -6 7 -28 33773.33 34576.38 290.91 o -3 7 -28 24445.26 24643.36 227.16 o 0 7 -28 54764.83 59185.51 611.65 o -8 8 -28 9563.55 11033.81 291.45 o -5 8 -28 22237.88 24182.39 232.94 o -2 8 -28 30516.70 31822.62 257.56 o -7 9 -28 29077.15 30904.46 432.97 o -4 9 -28 29402.30 31232.53 277.95 o -1 9 -28 614.17 630.44 30.81 o -9 10 -28 4591.32 4566.54 183.74 o -6 10 -28 6067.18 6836.00 132.81 o -3 10 -28 15117.14 16808.79 166.53 o -1 2 -27 8185.89 7668.55 72.22 o -2 4 -27 3249.79 3017.68 46.19 o -4 5 -27 2766.64 2488.31 39.91 o -1 5 -27 1961.93 1774.93 37.84 o -3 6 -27 791.39 741.56 29.73 o -5 7 -27 3966.58 4053.93 67.03 o -2 7 -27 234.05 268.73 20.54 o -7 8 -27 7332.44 7297.52 253.83 o -4 8 -27 3636.27 3789.89 67.10 o -1 8 -27 2241.26 2030.53 49.29 o -6 9 -27 3861.82 3386.44 73.45 o -3 9 -27 940.21 930.66 33.50 o -8 10 -27 7086.37 7127.00 232.84 o -5 10 -27 2036.59 2017.87 60.21 o -2 10 -27 3239.05 3239.33 63.52 o -7 11 -27 3048.32 3670.81 160.77 o -4 11 -27 560.76 515.63 54.50 o -1 1 -26 12769.24 11323.46 145.24 o 0 2 -26 25892.42 27970.09 252.73 o -2 3 -26 65903.44 65495.47 413.00 o -4 4 -26 63050.81 61854.86 601.23 o -1 4 -26 4930.46 4526.51 49.27 o -3 5 -26 34320.42 37450.93 250.97 o 0 5 -26 242128.58 241066.03 2211.08 o -5 6 -26 9312.83 9509.40 134.28 o -2 6 -26 31424.01 29732.47 231.58 o -7 7 -26 11605.34 13312.06 223.43 o -4 7 -26 176540.38 174255.98 1253.38 o -1 7 -26 23119.06 23058.86 195.98 o -6 8 -26 57528.33 58257.87 486.34 o -3 8 -26 2933.01 3593.78 59.35 o 0 8 -26 13420.79 11856.47 180.57 o -8 9 -26 9745.34 8807.57 251.06 o -5 9 -26 3055.18 3591.64 75.48 o -2 9 -26 78979.14 78208.42 551.84 o -7 10 -26 8900.61 9824.43 162.07 o -4 10 -26 25698.47 24529.92 236.47 o -1 10 -26 1368.55 1432.43 43.90 o -6 11 -26 28945.45 28196.98 420.55 o -3 11 -26 4849.66 4510.10 134.02 o -1 3 -25 1059.45 1012.46 21.93 o -3 4 -25 20733.81 20031.72 148.10 o -2 5 -25 6161.18 5926.26 63.46 o -4 6 -25 669.20 740.19 25.55 o -1 6 -25 3049.79 2737.86 47.78 o -6 7 -25 22969.10 21889.78 197.98 o -3 7 -25 4345.35 3844.08 58.35 o -5 8 -25 3393.12 3320.05 60.82 o -2 8 -25 2717.02 2662.39 51.14 o -7 9 -25 501.79 558.92 44.07 o -4 9 -25 14627.85 14887.02 149.35 o -1 9 -25 1641.62 1428.81 40.61 o -9 10 -25 26938.22 26920.07 561.51 o -6 10 -25 528.68 627.65 42.87 o -3 10 -25 429.04 355.61 25.42 o -8 11 -25 17860.11 18278.87 297.35 o -5 11 -25 1161.06 1103.00 48.93 o 0 0 -24 1136.04 1569.70 76.03 o -1 2 -24 11534.46 11562.21 125.18 o -3 3 -24 18304.08 14783.07 218.06 o 0 3 -24 11789.11 14026.52 145.92 o -2 4 -24 50791.68 48161.50 290.00 o -4 5 -24 16706.99 16600.15 140.28 o -1 5 -24 24239.45 22091.72 177.91 o -6 6 -24 5141.91 4741.55 85.54 o -3 6 -24 1246.80 1045.71 29.30 o 0 6 -24 3577.54 4116.65 85.35 o -5 7 -24 55791.37 52784.05 412.70 o -2 7 -24 17477.77 17714.46 201.77 o -7 8 -24 5279.51 4465.64 88.13 o -4 8 -24 1139.62 1033.93 31.70 o -1 8 -24 558.06 595.13 26.92 o -9 9 -24 36278.79 33699.39 657.34 o -6 9 -24 18085.49 17821.67 293.78 o -3 9 -24 20049.37 19212.09 174.40 o 0 9 -24 8334.00 8349.22 183.64 o -8 10 -24 2129.18 2785.06 92.84 o -5 10 -24 11707.89 10937.58 148.82 o -2 10 -24 673.86 855.11 33.99 o -7 11 -24 8944.30 8118.45 245.63 o -4 11 -24 1098.43 1255.62 51.50 o -2 3 -23 178.28 166.54 11.88 o -1 4 -23 2683.37 2723.16 35.17 o -3 5 -23 9954.38 9698.87 79.41 o -5 6 -23 17495.28 17072.88 133.38 o -2 6 -23 1731.83 1665.01 36.10 o -4 7 -23 5799.78 5797.59 71.52 o -1 7 -23 3132.94 3104.18 52.50 o -6 8 -23 4178.97 4028.25 74.50 o -3 8 -23 4552.19 4682.08 66.50 o -8 9 -23 1328.79 1305.18 89.49 o -5 9 -23 1847.49 1730.10 50.99 o -2 9 -23 1785.79 1667.18 41.72 o -7 10 -23 987.35 1144.13 43.33 o -4 10 -23 3682.86 3531.55 68.90 o -1 10 -23 3677.58 4167.33 75.61 o -9 11 -23 830.42 945.60 61.79 o -6 11 -23 4509.98 4738.74 95.69 o -3 11 -23 2252.73 2581.51 62.64 o 0 1 -22 7725.62 7491.20 86.30 o -2 2 -22 44216.40 44555.82 373.42 o -1 3 -22 83550.76 80258.23 460.32 o -3 4 -22 3035.88 2983.82 44.22 o 0 4 -22 8693.22 8799.77 101.58 o -5 5 -22 22259.35 18260.89 209.32 o -2 5 -22 37294.90 37996.07 251.71 o -4 6 -22 1896.64 1805.42 32.76 o -1 6 -22 58013.55 57278.17 402.79 o -6 7 -22 14163.65 13985.33 137.29 o -3 7 -22 15179.37 12630.15 119.74 o 0 7 -22 25325.95 26950.62 307.84 o -8 8 -22 6906.42 7565.75 213.83 o -5 8 -22 48086.68 50503.21 363.82 o -2 8 -22 7318.35 6768.28 83.09 o -7 9 -22 19173.17 16630.27 321.15 o -4 9 -22 4614.35 4431.72 66.13 o -1 9 -22 10880.49 9336.61 209.09 o -9 10 -22 31115.05 30728.39 436.25 o -6 10 -22 1596.64 1796.18 53.54 o -3 10 -22 35025.32 36116.04 366.00 o 0 10 -22 5208.29 4004.05 99.24 o -8 11 -22 3799.98 3318.95 84.74 o -5 11 -22 10630.40 9798.50 156.04 o -2 11 -22 15297.71 15658.14 229.23 o -7 12 -22 23514.21 24620.17 540.92 o -1 2 -21 3130.23 2972.45 33.60 o -2 4 -21 1624.74 1582.30 25.45 o -4 5 -21 18929.24 19056.66 139.33 o -1 5 -21 10212.13 9064.19 89.81 o -3 6 -21 11209.05 10481.50 111.33 o -5 7 -21 3441.70 2995.35 48.85 o -2 7 -21 2554.28 2236.49 42.47 o -7 8 -21 34268.43 35124.03 373.06 o -4 8 -21 2929.12 2561.93 46.35 o -1 8 -21 1363.15 1349.56 43.62 o -6 9 -21 16103.04 15958.63 181.79 o -3 9 -21 700.24 659.47 27.25 o -8 10 -21 33.73 39.34 20.11 o -5 10 -21 10842.69 10713.83 144.44 o -2 10 -21 248.29 308.54 23.95 o -10 11 -21 20661.73 21094.29 475.98 o -7 11 -21 2622.42 2618.13 100.21 o -4 11 -21 724.74 656.90 38.90 o -1 11 -21 8525.77 8745.81 206.31 o -6 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