#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:37:57 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181265 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/43/2234381.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_2234381_Fobs loop_ _publ_author_name 'Ch\'erif, Sa\"ida Fatma' 'Hizaoui, Khaled' 'Zid, Mohamed Faouzi' 'Driss, Ahmed' _publ_section_title ; Non-centrosymmetric Na~3~Nb~4~As~3~O~19~ ; _journal_coeditor_code RU2026 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i25 _journal_page_last i26 _journal_volume 68 _journal_year 2012 _space_group_IT_number 20 _symmetry_space_group_name_Hall 'C 2c 2' _symmetry_space_group_name_H-M 'C 2 2 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 13.0140 _cell_length_b 24.1700 _cell_length_c 5.0880 _exptl_crystal_F_000 1792.00 _reflns_d_resolution_high 0.7838 _cod_data_source_file ru2026Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' saida6 in C 2 2 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 578.55 _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, -y, -z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, 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 80672.63 85353.98 767.87 o 4 0 0 145653.64 161367.92 1496.27 o 6 0 0 3685.37 4086.94 312.17 o 8 0 0 162305.64 174122.14 2255.18 o 10 0 0 179469.38 185035.59 2698.32 o 12 0 0 5276.55 5550.92 405.47 o 14 0 0 36419.66 39773.25 1609.30 o 16 0 0 6492.34 6494.62 464.67 o 3 1 0 25785.84 28508.47 736.47 o 5 1 0 207475.80 216086.11 1372.63 o 7 1 0 7302.79 7843.11 364.45 o 9 1 0 1199.05 1602.89 128.11 o 11 1 0 16045.04 16023.38 652.55 o 13 1 0 26932.54 26925.45 944.97 o 15 1 0 14949.38 15875.95 1307.00 o 2 2 0 7419.25 7700.25 306.79 o 4 2 0 12806.81 14264.84 520.29 o 6 2 0 4668.57 4861.99 385.73 o 8 2 0 1891.37 1898.15 191.97 o 10 2 0 807.25 0.00 430.58 o 12 2 0 3033.33 3568.45 299.61 o 14 2 0 1008.64 1313.28 261.94 o 16 2 0 1500.85 1096.19 663.81 o 1 3 0 1354.04 1338.01 95.09 o 3 3 0 44.65 145.32 238.61 o 5 3 0 38586.47 40044.16 884.49 o 7 3 0 122.70 396.49 276.29 o 9 3 0 1889.01 1977.09 195.56 o 11 3 0 19939.37 18027.05 999.31 o 13 3 0 1413.09 1402.98 238.61 o 15 3 0 6302.15 6037.12 403.67 o 0 4 0 196368.19 192563.61 1182.31 o 2 4 0 38634.94 38632.21 653.05 o 4 4 0 6352.97 6916.23 391.11 o 6 4 0 35973.28 37862.54 947.28 o 8 4 0 32.67 233.23 373.17 o 10 4 0 55913.28 54174.44 1498.07 o 12 4 0 8110.48 8001.66 631.52 o 14 4 0 603.13 974.19 504.14 o 16 4 0 45161.76 43320.18 1935.83 o 1 5 0 19949.01 20767.35 440.45 o 3 5 0 19.31 306.79 242.20 o 5 5 0 66543.43 67911.81 1175.13 o 7 5 0 2105.78 2563.76 236.82 o 9 5 0 474.69 405.47 369.58 o 11 5 0 23829.86 25217.77 1121.31 o 13 5 0 3276.86 2805.96 310.38 o 15 5 0 9173.00 7908.36 602.82 o 0 6 0 43362.07 46974.74 751.73 o 2 6 0 480.80 504.14 125.59 o 4 6 0 99.97 86.12 279.88 o 6 6 0 2447.07 2208.53 175.82 o 8 6 0 2511.40 2572.73 215.29 o 10 6 0 12985.42 13780.43 845.02 o 12 6 0 235.52 -143.53 446.73 o 14 6 0 31.98 468.26 437.76 o 16 6 0 1771.90 843.22 644.08 o 1 7 0 68.94 117.59 183.94 o 3 7 0 618.65 242.20 283.47 o 5 7 0 15115.58 15465.08 649.46 o 7 7 0 2983.31 3473.36 251.17 o 9 7 0 12496.54 11980.95 809.14 o 11 7 0 2409.27 2298.23 276.29 o 13 7 0 1306.04 1399.39 242.20 o 15 7 0 332.09 -260.14 581.29 o 0 8 0 103626.53 109694.45 1288.16 o 2 8 0 46993.99 46359.37 906.02 o 4 8 0 11414.15 14799.47 599.23 o 6 8 0 115023.11 115643.66 1763.59 o 8 8 0 10378.50 9898.01 660.23 o 10 8 0 6758.99 6776.29 495.17 o 12 8 0 17312.54 17725.64 1035.19 o 14 8 0 3704.97 3049.96 342.67 o 16 8 0 43101.46 41203.14 1885.59 o 1 9 0 185523.75 186815.25 4708.60 o 3 9 0 64440.83 60385.59 1123.10 o 5 9 0 7859.10 9526.63 522.08 o 7 9 0 159778.13 156945.48 2253.38 o 9 9 0 39449.88 40062.10 1320.45 o 11 9 0 183764.36 184915.39 3044.58 o 13 9 0 13039.98 12759.59 927.55 o 15 9 0 4805.64 4173.06 400.08 o 0 10 0 4342.45 4357.85 333.70 o 2 10 0 14750.62 14320.45 575.90 o 4 10 0 44470.06 42862.68 1051.34 o 6 10 0 98103.26 99423.26 1725.92 o 8 10 0 19957.23 21046.51 925.75 o 10 10 0 1033.71 426.99 475.43 o 12 10 0 11271.24 9670.16 809.14 o 14 10 0 23636.82 22515.87 1295.34 o 1 11 0 690.07 867.82 112.13 o 3 11 0 6976.54 7131.52 466.46 o 5 11 0 946.21 766.08 154.29 o 7 11 0 31332.31 31003.72 1094.40 o 9 11 0 124.94 159.67 410.85 o 11 11 0 3122.94 3250.90 288.85 o 13 11 0 2219.02 2106.27 296.03 o 15 11 0 3610.87 4000.83 391.11 o 0 12 0 10678.56 11241.79 588.46 o 2 12 0 12649.27 11799.75 606.40 o 4 12 0 17636.57 17609.02 760.70 o 6 12 0 34349.89 34240.27 1105.16 o 8 12 0 1744.97 1828.18 218.88 o 10 12 0 12427.85 11521.67 827.08 o 12 12 0 10420.25 9867.51 735.58 o 14 12 0 1275.40 1099.78 609.99 o 1 13 0 9684.98 10076.87 497.86 o 3 13 0 4087.93 4350.68 335.50 o 5 13 0 182578.83 183246.89 2423.82 o 7 13 0 3764.09 3844.74 312.17 o 9 13 0 2225.73 2456.11 263.73 o 11 13 0 18428.46 18166.99 1101.57 o 13 13 0 14557.25 14291.75 1044.16 o 15 13 0 18680.92 17375.79 1259.45 o 0 14 0 62633.57 63641.87 1345.57 o 2 14 0 149.03 462.88 288.85 o 4 14 0 10131.78 10192.24 640.49 o 6 14 0 18664.22 20118.96 923.96 o 8 14 0 4559.49 4894.29 428.79 o 10 14 0 27165.13 25113.72 1202.04 o 12 14 0 16.14 746.34 401.88 o 14 14 0 1686.37 1882.00 326.52 o 1 15 0 6963.14 6583.17 1155.40 o 3 15 0 1099.94 884.49 401.88 o 5 15 0 1195.37 1058.52 190.17 o 7 15 0 262.77 -118.41 426.99 o 9 15 0 17016.36 16157.60 1015.46 o 11 15 0 2266.12 2178.03 292.44 o 13 15 0 1880.71 2025.53 324.73 o 0 16 0 67895.01 70111.38 1526.77 o 2 16 0 5827.68 5516.84 479.02 o 4 16 0 1394.26 1594.95 213.50 o 6 16 0 5091.66 4940.93 452.11 o 8 16 0 1735.57 1438.86 244.00 o 10 16 0 2111.55 1729.51 267.32 o 12 16 0 1383.37 1157.19 541.82 o 14 16 0 1450.71 1492.69 640.49 o 1 17 0 6531.94 6124.23 331.01 o 3 17 0 145.91 348.05 337.29 o 5 17 0 139489.64 135981.50 2380.76 o 7 17 0 1546.34 870.14 556.17 o 9 17 0 10791.58 9734.75 748.14 o 11 17 0 27564.72 25020.43 1401.19 o 13 17 0 17085.31 16920.09 1270.22 o 0 18 0 249554.47 257673.05 3114.55 o 2 18 0 42305.95 42783.74 1295.34 o 4 18 0 8736.45 8597.29 611.79 o 6 18 0 2521.26 2486.61 249.38 o 8 18 0 32450.50 33513.66 1374.28 o 10 18 0 48683.86 46434.72 1790.51 o 12 18 0 7104.05 7576.46 532.85 o 1 19 0 2140.19 2185.09 169.94 o 3 19 0 42741.69 41416.64 1358.13 o 5 19 0 56091.81 54987.16 1641.60 o 7 19 0 29819.43 28936.93 1282.78 o 9 19 0 769.47 326.52 441.35 o 11 19 0 3025.71 2703.70 349.85 o 13 19 0 12917.12 11998.89 988.55 o 0 20 0 5082.31 4515.73 349.85 o 2 20 0 16.41 -426.99 426.99 o 4 20 0 10010.36 11001.38 796.58 o 6 20 0 5098.31 4906.84 389.32 o 8 20 0 242.80 53.82 473.64 o 10 20 0 980.37 1329.42 547.20 o 12 20 0 26.57 -346.26 565.14 o 1 21 0 13542.44 12314.53 959.84 o 3 21 0 80.24 -265.53 448.52 o 5 21 0 67227.38 67583.49 1941.21 o 7 21 0 410.80 577.70 443.14 o 9 21 0 19185.36 20355.78 1230.75 o 11 21 0 4721.27 4677.20 419.82 o 0 22 0 21279.66 21582.94 1090.81 o 2 22 0 7741.67 8123.65 654.84 o 4 22 0 9877.54 11464.25 800.17 o 6 22 0 23394.75 21087.77 1245.10 o 8 22 0 22.18 174.03 414.44 o 10 22 0 9871.41 10028.98 873.72 o 1 23 0 15284.07 15588.32 719.94 o 3 23 0 7.53 -348.05 418.02 o 5 23 0 7350.97 6636.35 556.17 o 7 23 0 151.16 57.41 532.85 o 9 23 0 13551.28 12346.95 947.28 o 11 23 0 12321.75 12129.86 992.13 o 0 24 0 181.98 152.50 217.09 o 2 24 0 15511.44 16337.01 1053.13 o 4 24 0 3395.21 3362.13 312.17 o 6 24 0 937.89 866.55 500.55 o 8 24 0 2018.66 1797.68 328.32 o 10 24 0 2567.65 2554.79 358.82 o 1 25 0 4187.39 4330.36 295.13 o 3 25 0 4773.96 5305.13 457.49 o 5 25 0 10831.52 10524.15 775.05 o 7 25 0 20471.21 22384.90 1277.39 o 9 25 0 777.78 1042.37 626.14 o 0 26 0 24081.94 23976.26 1316.86 o 2 26 0 3322.92 3494.89 335.50 o 4 26 0 2777.03 3218.60 349.85 o 6 26 0 28148.17 26832.46 1438.86 o 8 26 0 1203.16 -69.97 651.26 o 1 27 0 35148.98 36679.02 1133.51 o 3 27 0 4574.86 4411.68 391.11 o 5 27 0 502.15 967.02 486.20 o 7 27 0 6963.47 6923.41 556.17 o 0 28 0 5109.22 5262.08 410.85 o 2 28 0 1725.32 1205.63 644.08 o 4 28 0 30213.58 30404.50 1512.42 o 6 28 0 16255.44 17849.43 1263.04 o 1 29 0 615.00 1070.85 437.58 o 3 29 0 1338.15 879.11 706.87 o 5 29 0 1485.75 1582.39 367.79 o 0 30 0 1472.13 1038.78 710.46 o 2 30 0 17763.49 18699.83 1377.86 o 2 0 1 145151.44 135589.28 10195.83 o 4 0 1 15672.94 17038.84 414.19 o 6 0 1 26605.22 29827.31 607.60 o 8 0 1 134195.53 138959.50 3570.24 o 10 0 1 7974.06 8404.92 440.69 o 12 0 1 1997.41 2354.54 205.42 o 14 0 1 8553.27 8427.60 560.65 o 16 0 1 298.74 621.74 256.52 o -15 1 1 7420.11 7536.65 430.30 o -13 1 1 38769.75 38275.11 1833.56 o -11 1 1 4031.32 3792.33 272.70 o -9 1 1 1543.00 1234.47 342.67 o -7 1 1 15684.48 16870.75 509.34 o -5 1 1 1283.60 1515.42 119.31 o -3 1 1 110789.88 111827.60 3539.75 o -1 1 1 3360.58 3567.97 187.22 o 1 1 1 2619.72 2533.13 96.88 o 3 1 1 105507.10 104257.30 9222.54 o 5 1 1 314.34 131.39 196.00 o 7 1 1 18246.04 18063.72 523.28 o 9 1 1 2346.64 2756.59 158.03 o 11 1 1 2531.31 2712.73 240.41 o 13 1 1 34871.36 34610.55 1021.21 o 15 1 1 8570.72 8817.54 529.51 o -16 2 1 692.26 138.15 572.32 o -14 2 1 135.73 -346.26 509.52 o -12 2 1 1202.94 1356.33 233.23 o -10 2 1 678.75 265.53 202.73 o -8 2 1 1258.33 1385.04 177.62 o -6 2 1 2961.14 2832.87 202.73 o -4 2 1 1738.29 1639.80 141.73 o -2 2 1 7874.55 7990.89 373.17 o 0 2 1 122.31 315.47 204.53 o 2 2 1 7658.36 6817.55 378.55 o 4 2 1 1663.14 1600.33 165.06 o 6 2 1 3337.29 3593.57 269.11 o 8 2 1 1340.60 1401.19 166.85 o 10 2 1 726.76 486.20 380.35 o 12 2 1 1102.87 46.65 498.76 o 14 2 1 150.04 -231.44 477.23 o 16 2 1 751.78 723.02 296.03 o -15 3 1 4697.87 4531.88 407.26 o -13 3 1 23360.51 23649.74 1200.25 o -11 3 1 1051.43 1132.07 220.67 o -9 3 1 1706.94 1916.09 200.94 o -7 3 1 2098.47 1971.71 183.00 o -5 3 1 11706.85 12842.12 540.02 o -3 3 1 86068.10 86118.27 1135.66 o -1 3 1 6697.76 5982.10 481.71 o 1 3 1 8637.83 8277.51 380.35 o 3 3 1 79803.58 83109.57 1110.54 o 5 3 1 14229.85 16970.33 609.99 o 7 3 1 3269.15 3455.42 263.73 o 9 3 1 2371.91 2499.17 227.85 o 11 3 1 436.30 348.05 218.88 o 13 3 1 19752.36 20269.67 1137.46 o 15 3 1 6480.61 6178.86 437.76 o -16 4 1 14648.32 14356.33 1019.04 o -14 4 1 22185.92 21825.14 1232.54 o -12 4 1 21920.73 23036.16 1196.66 o -10 4 1 40450.20 40912.50 1340.19 o -8 4 1 173430.91 174746.47 2384.35 o -6 4 1 60031.81 63510.90 1264.84 o -4 4 1 8183.18 5988.68 412.64 o -2 4 1 230060.06 219871.52 1707.98 o 0 4 1 126972.25 110485.93 1543.81 o 2 4 1 231780.56 226376.89 1718.74 o 4 4 1 5741.76 4146.15 321.14 o 6 4 1 67467.55 67743.16 1309.69 o 8 4 1 165226.41 167968.38 2326.94 o 10 4 1 43680.33 45273.94 1410.16 o 12 4 1 18766.09 18044.99 1058.52 o 14 4 1 22022.48 22989.51 1311.48 o 16 4 1 15864.18 15378.97 1071.07 o -15 5 1 22495.67 22801.13 1456.80 o -13 5 1 71253.27 72156.63 2143.94 o -11 5 1 29918.41 31888.21 1273.81 o -9 5 1 47546.00 48573.28 1397.60 o -7 5 1 77799.38 82025.95 1557.27 o -5 5 1 120716.19 127089.98 1661.33 o -3 5 1 229879.28 222707.95 1912.50 o -1 5 1 135516.66 121460.27 7784.57 o 1 5 1 146680.03 140793.28 2045.27 o 3 5 1 229519.91 222908.89 1910.71 o 5 5 1 125502.59 122620.88 1639.80 o 7 5 1 75114.70 78184.79 1505.24 o 9 5 1 44872.72 46658.98 1358.13 o 11 5 1 33824.08 34509.38 1302.51 o 13 5 1 67898.85 62890.14 1937.62 o 15 5 1 25927.48 24537.81 1440.66 o -16 6 1 2084.38 1437.07 344.47 o -14 6 1 1441.32 1071.07 504.14 o -12 6 1 1745.46 1950.18 260.14 o -10 6 1 1459.49 1507.04 226.06 o -8 6 1 14647.40 15195.97 787.61 o -6 6 1 2933.74 3030.22 235.03 o -4 6 1 1391.50 1367.10 138.15 o -2 6 1 13281.71 13000.00 505.93 o 0 6 1 459.74 518.24 117.51 o 2 6 1 14525.86 14164.37 538.23 o 4 6 1 2057.77 2271.32 156.09 o 6 6 1 3131.08 3609.72 346.26 o 8 6 1 12876.91 12971.29 742.75 o 10 6 1 1421.57 157.88 507.73 o 12 6 1 2074.59 1162.57 556.17 o 14 6 1 2152.57 2038.09 312.17 o 16 6 1 1861.74 1359.92 660.23 o -15 7 1 5939.73 5845.16 432.38 o -13 7 1 9500.07 10167.13 721.23 o -11 7 1 1960.86 1173.34 522.08 o -9 7 1 9493.71 9447.70 665.61 o -7 7 1 8293.50 9451.28 599.23 o -5 7 1 28819.42 29572.04 877.31 o -3 7 1 9224.36 8019.60 471.85 o -1 7 1 19771.38 19597.45 438.66 o 1 7 1 22038.95 21372.41 749.03 o 3 7 1 9002.62 8085.98 455.70 o 5 7 1 29780.23 30069.00 875.52 o 7 7 1 7789.49 7770.22 516.70 o 9 7 1 9318.00 9018.91 595.64 o 11 7 1 1782.36 1524.98 233.23 o 13 7 1 9255.25 9388.49 676.37 o 15 7 1 7248.48 6901.88 572.32 o -14 8 1 7979.71 6898.29 520.29 o -12 8 1 3304.08 3450.04 351.64 o -10 8 1 8747.00 9079.91 715.84 o -8 8 1 97535.83 98599.78 1905.33 o -6 8 1 1799.08 1858.68 172.23 o -4 8 1 9808.63 10439.83 557.96 o -2 8 1 8854.32 6516.15 435.96 o 0 8 1 17855.19 19259.05 440.81 o 2 8 1 11180.57 9363.37 479.02 o 4 8 1 11139.96 12287.74 575.90 o 6 8 1 1479.10 1302.51 166.85 o 8 8 1 94198.51 93743.16 1838.95 o 10 8 1 6842.07 6932.38 566.93 o 12 8 1 4310.57 4528.29 443.14 o 14 8 1 8532.20 8798.23 755.31 o -15 9 1 7475.35 7201.49 592.05 o -13 9 1 36257.07 33646.42 1483.72 o -11 9 1 1230.58 658.43 479.02 o -9 9 1 1618.74 1121.31 480.82 o -7 9 1 15268.99 15041.68 784.02 o -5 9 1 1560.77 1198.45 163.26 o -3 9 1 139987.63 137883.23 1745.65 o -1 9 1 3199.06 3612.37 210.72 o 1 9 1 4751.05 5311.73 271.48 o 3 9 1 139781.52 137910.16 1740.27 o 5 9 1 2241.51 2041.68 174.03 o 7 9 1 16052.92 14648.77 773.25 o 9 9 1 1515.86 1485.51 235.03 o 11 9 1 678.03 742.75 464.67 o 13 9 1 34438.96 31620.89 1451.42 o 15 9 1 7546.66 8206.18 618.96 o -14 10 1 5988.24 5665.75 401.88 o -12 10 1 9520.53 9867.51 742.75 o -10 10 1 839.76 965.22 410.85 o -8 10 1 37438.92 36924.23 1252.28 o -6 10 1 3153.68 3245.51 265.53 o -4 10 1 1741.84 1813.83 166.85 o -2 10 1 18461.59 17311.21 674.58 o 0 10 1 2510.14 2522.89 127.54 o 2 10 1 15788.57 15221.09 626.14 o 4 10 1 956.53 997.52 156.09 o 6 10 1 4883.45 5665.75 423.41 o 8 10 1 41602.86 40654.16 1263.04 o 10 10 1 324.52 604.61 414.44 o 12 10 1 7367.63 7192.52 548.99 o 14 10 1 4934.59 4639.53 401.88 o -15 11 1 1498.94 1718.74 310.38 o -13 11 1 33.71 -525.67 525.67 o -11 11 1 2618.03 2841.84 258.35 o -9 11 1 2722.55 2570.94 261.94 o -7 11 1 5859.86 5775.19 434.17 o -5 11 1 1245.79 1176.93 172.23 o -3 11 1 6915.37 7075.90 489.79 o -1 11 1 2958.46 2822.70 154.22 o 1 11 1 3451.26 3088.69 156.58 o 3 11 1 6819.50 7097.43 489.79 o 5 11 1 1493.62 1530.36 179.41 o 7 11 1 5515.33 4976.81 369.58 o 9 11 1 2420.09 2389.73 269.11 o 11 11 1 2553.24 2606.82 269.11 o 13 11 1 147.90 -296.03 462.88 o 15 11 1 1507.00 1670.30 317.55 o -14 12 1 6413.00 6151.95 496.96 o -12 12 1 147.78 498.76 396.49 o -10 12 1 16556.17 16920.09 990.34 o -8 12 1 59562.72 58684.79 1582.39 o -6 12 1 13513.85 12750.62 742.75 o -4 12 1 1364.83 531.05 405.47 o -2 12 1 36843.96 35948.25 1006.49 o 0 12 1 23286.63 24507.01 586.10 o 2 12 1 33651.98 31454.04 943.69 o 4 12 1 2884.41 3232.96 260.14 o 6 12 1 10396.86 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