#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:47:09 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181290 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/68/2236817.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_2236817_Fobs loop_ _publ_author_name 'Jouini, Raja' 'Zid, Mohamed Faouzi' 'Driss, Ahmed' _publ_section_title ; Na~2~MoO~2~As~2~O~7~ ; _journal_coeditor_code BR2214 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i93 _journal_volume 68 _journal_year 2012 _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 100.480 _cell_angle_gamma 90.000 _cell_length_a 7.1130 _cell_length_b 12.0560 _cell_length_c 9.8030 _exptl_crystal_F_000 808.00 _reflns_d_resolution_high 0.7838 _cod_data_source_file br2214Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' raja4 in P 21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 273.51 _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 1 0 0 310.20 304.09 4.66 o 2 0 0 864.16 899.34 10.91 o 3 0 0 12096.12 11066.99 44.45 o 4 0 0 21051.92 21101.90 178.15 o 5 0 0 14816.73 14744.51 68.78 o 6 0 0 1629.06 1575.97 25.95 o 7 0 0 3928.24 3833.68 110.89 o 8 0 0 1245.68 1200.83 28.86 o 1 1 0 15055.92 16080.34 66.45 o 2 1 0 80.71 92.36 3.36 o 3 1 0 32581.96 34418.59 183.62 o 4 1 0 5288.96 5280.75 50.25 o 5 1 0 313.10 309.52 8.32 o 6 1 0 8810.05 8467.70 90.99 o 7 1 0 2337.72 2262.15 24.65 o 8 1 0 4900.17 4687.65 38.55 o 0 2 0 1724.65 1599.51 15.33 o 1 2 0 496.64 516.06 20.08 o 2 2 0 5317.21 5796.88 169.27 o 3 2 0 29.73 76.74 16.85 o 4 2 0 14561.32 14622.08 115.21 o 5 2 0 1963.12 1838.64 58.30 o 6 2 0 1051.57 1051.84 22.60 o 7 2 0 8477.81 8104.21 66.55 o 8 2 0 428.06 408.52 19.09 o 1 3 0 24478.27 24809.41 471.43 o 2 3 0 7947.66 8275.69 261.74 o 3 3 0 83.90 116.76 15.32 o 4 3 0 10163.59 10313.16 136.80 o 5 3 0 3275.07 3203.98 123.59 o 6 3 0 1682.27 1698.86 29.85 o 7 3 0 1747.56 1774.73 33.22 o 8 3 0 6.12 17.86 17.57 o 0 4 0 7481.05 7216.65 46.82 o 1 4 0 130.40 198.39 10.15 o 2 4 0 2259.85 2648.48 41.18 o 3 4 0 263.59 268.20 41.33 o 4 4 0 3679.46 3722.34 73.32 o 5 4 0 3077.45 3108.83 91.73 o 6 4 0 151.27 191.14 12.95 o 7 4 0 929.26 938.39 25.65 o 8 4 0 460.78 472.63 21.21 o 1 5 0 26028.17 25590.91 122.84 o 2 5 0 4795.48 4931.73 110.05 o 3 5 0 5344.43 5450.06 238.19 o 4 5 0 25804.77 26500.88 98.50 o 5 5 0 610.97 623.87 20.68 o 6 5 0 52.34 52.92 6.32 o 7 5 0 239.81 231.54 13.38 o 8 5 0 2601.31 2627.68 186.94 o 0 6 0 27959.00 28511.72 118.49 o 1 6 0 721.96 771.09 14.27 o 2 6 0 9790.96 9851.43 64.98 o 3 6 0 499.81 493.72 47.84 o 4 6 0 4784.54 4793.20 120.78 o 5 6 0 1142.96 1186.49 24.55 o 6 6 0 4556.00 4626.75 161.70 o 7 6 0 15007.11 15118.27 300.40 o 8 6 0 1351.09 1334.98 84.91 o 1 7 0 19406.95 18886.01 278.97 o 2 7 0 19.39 34.85 6.39 o 3 7 0 18949.97 18869.22 133.85 o 4 7 0 9741.79 9875.05 193.89 o 5 7 0 2248.22 2303.45 34.62 o 6 7 0 3891.15 3905.03 49.22 o 7 7 0 1153.65 1128.03 76.81 o 0 8 0 44849.19 45489.95 178.06 o 1 8 0 0.13 59.60 31.87 o 2 8 0 3378.33 3259.02 34.34 o 3 8 0 15354.32 15445.64 224.40 o 4 8 0 15261.93 15086.85 432.06 o 5 8 0 2653.24 2646.40 51.21 o 6 8 0 1455.26 1443.99 34.55 o 7 8 0 2632.78 2627.53 117.87 o 1 9 0 114.10 125.97 7.50 o 2 9 0 1232.21 1232.57 23.24 o 3 9 0 3736.75 3671.43 41.02 o 4 9 0 294.78 290.26 14.74 o 5 9 0 81.58 76.48 7.34 o 6 9 0 3631.34 3545.63 50.34 o 7 9 0 1188.21 1168.54 32.97 o 0 10 0 580.59 579.13 25.58 o 1 10 0 724.37 694.56 20.96 o 2 10 0 218.78 223.11 16.17 o 3 10 0 75.39 88.14 6.53 o 4 10 0 137.90 138.59 16.88 o 5 10 0 1304.76 1222.53 32.25 o 6 10 0 695.52 691.31 25.56 o 1 11 0 473.30 474.58 17.65 o 2 11 0 5694.12 5560.99 139.92 o 3 11 0 4340.42 4425.79 215.29 o 4 11 0 23.41 40.80 19.00 o 5 11 0 364.57 340.07 16.95 o 6 11 0 1482.83 1491.63 47.97 o 0 12 0 17196.69 16854.79 137.32 o 1 12 0 160.65 173.17 11.03 o 2 12 0 0.68 5.77 18.14 o 3 12 0 5563.41 5450.44 94.11 o 4 12 0 2081.30 1998.28 113.02 o 5 12 0 2941.41 2973.75 48.22 o 1 13 0 5296.78 5136.94 171.85 o 2 13 0 1390.67 1334.92 30.86 o 3 13 0 3258.10 3204.74 112.14 o 4 13 0 5627.59 5514.23 64.98 o 0 14 0 1893.25 1935.43 53.05 o 1 14 0 176.86 181.32 14.90 o 2 14 0 1313.19 1359.33 48.00 o 3 14 0 501.20 487.18 23.16 o 1 15 0 4121.01 3991.59 60.57 o -9 1 1 1126.54 1124.34 27.15 o -8 1 1 259.51 241.57 10.25 o -7 1 1 8020.79 7590.01 64.43 o -6 1 1 815.98 764.38 25.21 o -5 1 1 576.60 556.73 11.95 o -4 1 1 14782.33 14617.25 54.49 o -3 1 1 24240.87 24568.03 216.87 o -2 1 1 11777.86 11725.78 71.06 o -1 1 1 12579.45 12375.71 188.05 o 0 1 1 14978.42 15280.04 348.36 o 1 1 1 3753.44 3931.56 50.43 o 2 1 1 37438.44 39364.06 450.93 o 3 1 1 11481.55 12295.95 166.65 o 4 1 1 10.47 20.80 3.27 o 5 1 1 5198.31 5130.59 38.18 o 6 1 1 100.10 104.57 8.33 o 7 1 1 223.98 245.82 10.50 o 8 1 1 404.44 380.92 12.98 o -8 2 1 864.40 839.09 24.94 o -7 2 1 1.00 26.92 21.53 o -6 2 1 6959.86 6817.47 54.94 o -5 2 1 5343.18 5162.87 42.96 o -4 2 1 2149.97 2151.89 24.72 o -3 2 1 106.17 106.62 14.00 o -2 2 1 2262.58 2047.57 18.49 o -1 2 1 64.21 82.03 6.55 o 0 2 1 29914.58 33009.74 610.67 o 1 2 1 14338.53 14557.47 369.29 o 2 2 1 3293.21 3176.40 22.82 o 3 2 1 10323.48 10746.51 354.31 o 4 2 1 2567.84 2637.68 33.65 o 5 2 1 19168.24 19270.22 453.02 o 6 2 1 1133.18 1136.36 24.19 o 7 2 1 977.18 934.86 24.81 o 8 2 1 14961.42 14276.54 112.72 o -8 3 1 49.53 88.20 33.63 o -7 3 1 5091.12 5007.22 53.76 o -6 3 1 412.85 341.59 15.00 o -5 3 1 6784.25 6692.82 131.67 o -4 3 1 204.27 228.24 42.47 o -3 3 1 18208.79 17882.50 65.96 o -2 3 1 9801.36 9648.75 181.32 o -1 3 1 59.98 93.24 7.02 o 0 3 1 49475.50 53672.55 1530.00 o 1 3 1 6059.83 5835.33 28.61 o 2 3 1 164.42 125.72 22.30 o 3 3 1 24.27 57.99 12.64 o 4 3 1 29843.24 31243.96 538.48 o 5 3 1 12039.55 11932.35 104.64 o 6 3 1 3597.96 3626.78 122.76 o 7 3 1 2752.69 2686.51 41.55 o 8 3 1 3247.90 3167.91 48.45 o -8 4 1 3145.82 3096.36 73.04 o -7 4 1 3444.81 3280.99 126.28 o -6 4 1 20725.36 21213.73 588.43 o -5 4 1 11170.95 11193.52 68.05 o -4 4 1 9554.57 9688.39 215.00 o -3 4 1 27535.35 28150.13 121.02 o -2 4 1 27720.83 27300.32 374.60 o -1 4 1 849.76 944.06 33.82 o 0 4 1 2770.68 2864.21 21.05 o 1 4 1 74805.66 80022.71 3103.84 o 2 4 1 5102.80 5603.54 75.81 o 3 4 1 677.95 746.91 30.41 o 4 4 1 6452.09 6694.88 207.45 o 5 4 1 4939.82 5014.70 83.99 o 6 4 1 4366.19 4266.41 48.64 o 7 4 1 2574.48 2672.72 158.48 o 8 4 1 1939.47 2017.07 155.60 o -8 5 1 240.85 243.32 12.91 o -7 5 1 3295.82 3162.51 114.55 o -6 5 1 73.12 95.25 6.33 o -5 5 1 3892.69 3758.17 46.73 o -4 5 1 1626.87 1640.03 58.14 o -3 5 1 4580.14 4624.94 73.61 o -2 5 1 3657.97 3817.39 65.86 o -1 5 1 86.20 95.24 4.82 o 0 5 1 2036.01 2011.38 29.86 o 1 5 1 36.00 113.06 34.44 o 2 5 1 748.45 709.93 13.83 o 3 5 1 1807.09 1814.89 52.05 o 4 5 1 28943.11 29444.93 255.78 o 5 5 1 362.58 383.37 15.33 o 6 5 1 516.29 513.51 21.16 o 7 5 1 7428.05 7401.65 164.84 o 8 5 1 1757.66 1745.37 159.80 o -8 6 1 22.03 36.81 13.14 o -7 6 1 827.21 894.60 26.91 o -6 6 1 247.88 269.02 14.41 o -5 6 1 104.07 122.12 6.69 o -4 6 1 522.11 499.43 26.35 o -3 6 1 40.86 67.26 6.83 o -2 6 1 3.97 37.42 14.23 o -1 6 1 535.61 496.84 17.86 o 0 6 1 2671.67 2627.02 42.73 o 1 6 1 3323.56 3285.32 28.75 o 2 6 1 3086.71 3020.38 28.95 o 3 6 1 718.45 748.10 16.47 o 4 6 1 197.12 225.08 11.79 o 5 6 1 3916.39 3856.40 97.98 o 6 6 1 785.26 808.32 23.76 o 7 6 1 87.71 79.21 7.55 o 8 6 1 1838.41 1882.27 54.19 o -8 7 1 25.23 26.41 13.40 o -7 7 1 1577.60 1547.74 93.57 o -6 7 1 4686.00 4611.59 151.62 o -5 7 1 46.44 59.95 11.94 o -4 7 1 6075.83 5929.68 223.02 o -3 7 1 145.18 173.83 29.91 o -2 7 1 461.03 494.37 13.94 o -1 7 1 9280.71 8985.45 115.40 o 0 7 1 307.37 285.35 13.42 o 1 7 1 7794.16 7831.42 120.50 o 2 7 1 2261.76 2298.16 42.68 o 3 7 1 1059.99 1054.83 20.32 o 4 7 1 4394.86 4462.81 234.10 o 5 7 1 271.14 290.41 16.40 o 6 7 1 24.38 48.34 11.83 o 7 7 1 4010.26 3985.97 208.17 o -7 8 1 309.62 309.00 15.65 o -6 8 1 3827.55 3909.77 81.96 o -5 8 1 12.56 20.64 9.56 o -4 8 1 5450.23 5203.69 88.80 o -3 8 1 3853.77 3968.98 192.02 o -2 8 1 3162.23 3137.83 58.54 o -1 8 1 1253.04 1252.80 37.33 o 0 8 1 1450.77 1436.02 22.03 o 1 8 1 25600.95 25719.79 243.27 o 2 8 1 1198.26 1122.82 23.29 o 3 8 1 576.97 514.69 16.70 o 4 8 1 78.61 115.06 9.77 o 5 8 1 2041.88 1986.21 34.07 o 6 8 1 1891.49 1949.77 148.39 o 7 8 1 933.55 941.62 29.77 o -7 9 1 6650.20 6593.51 219.25 o -6 9 1 1830.60 1786.55 109.24 o -5 9 1 1338.32 1336.28 33.07 o -4 9 1 1317.94 1271.60 27.05 o -3 9 1 16970.06 16322.08 286.06 o -2 9 1 14482.94 14083.11 230.06 o -1 9 1 852.54 883.76 25.78 o 0 9 1 6888.22 6812.65 107.63 o 1 9 1 453.05 499.69 19.42 o 2 9 1 11062.28 11077.22 67.71 o 3 9 1 30.29 42.63 16.36 o 4 9 1 3666.81 3648.41 43.97 o 5 9 1 3656.59 3672.25 47.50 o 6 9 1 10.30 104.28 48.38 o 7 9 1 127.46 136.95 9.06 o -6 10 1 5031.59 4827.94 130.02 o -5 10 1 1070.80 1036.17 43.36 o -4 10 1 1500.41 1506.28 33.63 o -3 10 1 320.87 396.99 49.82 o -2 10 1 502.07 514.03 43.07 o -1 10 1 517.22 493.61 34.35 o 0 10 1 11667.15 11452.47 157.80 o 1 10 1 6988.22 6973.59 55.54 o 2 10 1 2002.89 1937.38 30.72 o 3 10 1 7625.23 7544.48 245.05 o 4 10 1 605.66 606.30 21.23 o 5 10 1 13662.96 13587.01 213.24 o 6 10 1 1396.28 1356.58 34.11 o -6 11 1 847.60 823.82 66.21 o -5 11 1 1207.20 1202.14 39.96 o -4 11 1 2141.90 2116.48 85.64 o -3 11 1 8476.81 8222.41 183.28 o -2 11 1 839.19 852.67 37.98 o -1 11 1 673.68 668.24 34.11 o 0 11 1 7104.31 6912.86 58.42 o 1 11 1 89.43 90.47 5.84 o 2 11 1 8522.37 8295.99 66.10 o 3 11 1 663.17 686.88 28.96 o 4 11 1 6350.96 6268.83 63.32 o 5 11 1 1605.36 1498.47 100.94 o 6 11 1 310.93 308.71 20.30 o -5 12 1 3116.26 2981.60 48.44 o -4 12 1 314.08 295.08 15.90 o -3 12 1 3252.95 3041.44 112.05 o -2 12 1 8503.50 8105.56 82.12 o -1 12 1 967.80 950.85 24.84 o 0 12 1 1523.33 1515.91 30.21 o 1 12 1 6287.98 6151.90 59.36 o 2 12 1 285.27 315.24 16.38 o 3 12 1 719.38 684.21 30.23 o 4 12 1 2169.89 2181.02 110.42 o 5 12 1 137.54 148.15 11.05 o -4 13 1 61.67 84.58 17.47 o -3 13 1 620.72 631.07 23.41 o -2 13 1 942.70 931.69 71.51 o -1 13 1 28.65 21.04 12.01 o 0 13 1 82.18 86.68 6.87 o 1 13 1 1632.55 1601.76 36.88 o 2 13 1 2362.61 2275.26 83.35 o 3 13 1 1701.30 1647.53 35.47 o 4 13 1 2071.20 1989.79 40.66 o -3 14 1 324.94 304.50 16.30 o -2 14 1 14.49 15.30 12.25 o -1 14 1 289.06 281.23 14.54 o 0 14 1 495.78 512.06 22.03 o 1 14 1 779.65 761.83 25.50 o 2 14 1 654.62 730.99 45.73 o 3 14 1 521.08 462.19 24.65 o -1 15 1 2778.62 2691.30 46.91 o 0 15 1 366.84 345.85 39.46 o 1 15 1 2329.94 2253.14 62.63 o -9 0 2 5.17 9.18 17.92 o -8 0 2 13030.52 13077.09 127.54 o -7 0 2 4510.90 4393.10 68.86 o -6 0 2 151.33 131.96 10.57 o -5 0 2 55291.84 56231.40 205.84 o -4 0 2 1617.00 1518.83 28.96 o -3 0 2 20032.80 20866.47 93.57 o -2 0 2 28368.90 28343.50 96.29 o -1 0 2 59592.22 65801.76 537.90 o 0 0 2 4975.87 5045.33 32.52 o 1 0 2 7703.60 7841.31 49.50 o 2 0 2 6264.04 6055.24 51.65 o 3 0 2 910.49 1057.37 23.75 o 4 0 2 15.71 70.37 5.50 o 5 0 2 1681.25 1763.99 35.96 o 6 0 2 4201.74 4315.01 61.33 o 7 0 2 158.71 201.43 15.75 o 8 0 2 11233.54 10700.58 117.07 o -9 1 2 2820.36 2675.46 46.24 o -8 1 2 1564.52 1597.06 33.13 o -7 1 2 292.43 331.61 16.03 o -6 1 2 3805.89 3898.04 65.63 o -5 1 2 4253.56 4118.52 57.25 o -4 1 2 1348.09 1308.86 24.64 o -3 1 2 179.34 174.89 16.79 o -2 1 2 53259.52 59998.72 1246.76 o -1 1 2 1049.60 986.69 11.01 o 0 1 2 173.65 193.41 16.79 o 1 1 2 28622.46 29153.69 632.53 o 2 1 2 27731.26 28865.65 591.05 o 3 1 2 1571.55 1618.23 21.08 o 4 1 2 1893.67 1927.17 23.91 o 5 1 2 22450.79 22895.99 385.13 o 6 1 2 176.31 199.71 26.25 o 7 1 2 474.34 459.36 33.14 o 8 1 2 2824.29 2763.79 43.33 o -8 2 2 30.47 81.59 10.45 o -7 2 2 35.26 67.58 8.21 o -6 2 2 1048.62 995.22 34.35 o -5 2 2 1359.68 1376.65 34.72 o -4 2 2 1946.68 1876.70 35.98 o -3 2 2 12204.45 12121.45 82.15 o -2 2 2 2127.76 1873.95 28.72 o -1 2 2 16955.35 16455.58 76.12 o 0 2 2 2588.06 2560.77 27.39 o 1 2 2 15859.26 16483.92 75.30 o 2 2 2 12157.12 12869.55 73.16 o 3 2 2 11243.37 12152.65 79.14 o 4 2 2 7578.83 8070.54 71.30 o 5 2 2 3675.95 3703.69 53.98 o 6 2 2 5404.96 5451.50 71.54 o 7 2 2 53.79 59.04 8.06 o 8 2 2 366.99 421.21 26.77 o -8 3 2 1353.79 1297.98 47.89 o -7 3 2 3070.51 2910.82 62.34 o -6 3 2 5718.51 5756.14 80.95 o -5 3 2 256.96 307.39 20.91 o -4 3 2 3340.97 3451.13 51.68 o -3 3 2 14969.17 15051.53 97.13 o -2 3 2 198.40 374.15 16.23 o -1 3 2 15007.53 15222.21 77.13 o 0 3 2 334.83 307.68 11.59 o 1 3 2 132.23 183.16 9.93 o 2 3 2 2056.20 2105.48 30.78 o 3 3 2 421.42 452.85 16.80 o 4 3 2 6580.77 6779.62 67.45 o 5 3 2 361.08 400.49 19.80 o 6 3 2 217.78 237.56 16.34 o 7 3 2 1270.19 1297.77 40.81 o 8 3 2 242.82 260.61 20.73 o -8 4 2 66.93 83.83 11.77 o -7 4 2 1.10 -3.86 15.19 o -6 4 2 17.43 83.35 9.33 o -5 4 2 4862.41 5112.07 72.06 o -4 4 2 4927.40 4884.80 63.81 o -3 4 2 1467.17 1433.09 31.52 o -2 4 2 494.33 495.28 17.64 o -1 4 2 33.90 91.10 7.15 o 0 4 2 3677.57 3751.84 38.74 o 1 4 2 2473.84 2565.23 32.95 o 2 4 2 7731.26 8004.44 62.60 o 3 4 2 3170.64 3271.86 44.10 o 4 4 2 42.11 63.72 5.33 o 5 4 2 6.66 24.55 10.51 o 6 4 2 1060.50 1054.53 34.84 o 7 4 2 89.62 83.30 9.13 o 8 4 2 1304.92 1237.41 44.16 o -8 5 2 7.69 33.08 21.31 o -7 5 2 691.97 704.74 36.40 o -6 5 2 8410.35 8924.50 107.98 o -5 5 2 3026.29 3011.96 57.85 o -4 5 2 8970.68 9209.52 89.39 o -3 5 2 4568.71 4782.81 57.95 o -2 5 2 4924.56 4610.68 51.75 o -1 5 2 11962.29 12111.67 78.14 o 0 5 2 9.48 40.76 3.77 o 1 5 2 4828.94 5290.74 50.79 o 2 5 2 231.69 210.26 12.99 o 3 5 2 3388.83 3519.31 47.67 o 4 5 2 5966.78 6131.00 68.59 o 5 5 2 6153.71 6062.83 74.22 o 6 5 2 83.30 84.60 8.01 o 7 5 2 781.95 785.99 35.28 o 8 5 2 13.94 18.04 17.36 o -8 6 2 980.20 1009.71 46.94 o -7 6 2 1390.55 1533.76 51.36 o -6 6 2 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