#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/92/2219248.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_2219248_Fobs loop_ _publ_author_name 'Dordevi\'c, Tamara' _publ_section_title ; Barium zinc diarsenate ; _journal_coeditor_code BR2081 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i57 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.010 _cell_angle_gamma 90.000 _cell_length_a 5.6260 _cell_length_b 8.5570 _cell_length_c 13.3170 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.6201 _[local]_cod_data_source_file br2081Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' baznda in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 360.21 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 4 0 0 10911.25 11135.12 176.25 o 6 0 0 630.51 620.86 27.70 o 8 0 0 492.39 510.83 46.49 o 1 1 0 1681.89 1602.37 13.21 o 2 1 0 29012.33 26921.60 290.07 o 3 1 0 10151.23 9772.91 104.64 o 4 1 0 26514.62 25227.94 285.64 o 5 1 0 4927.64 4804.73 64.54 o 6 1 0 8201.28 8307.95 127.96 o 7 1 0 2504.25 2569.08 63.91 o 8 1 0 87.13 72.33 22.04 o 9 1 0 411.87 337.68 42.19 o 0 2 0 5223.94 4742.06 79.94 o 1 2 0 46995.01 47372.46 637.25 o 2 2 0 1033.33 1035.94 9.98 o 3 2 0 14636.57 14061.65 194.59 o 4 2 0 6722.75 6534.22 77.02 o 5 2 0 6369.38 6316.35 110.86 o 6 2 0 7757.22 8052.25 136.88 o 7 2 0 1723.45 1798.13 44.59 o 8 2 0 3160.60 3347.01 97.13 o 1 3 0 4014.93 3945.20 29.31 o 2 3 0 124.14 118.28 3.44 o 3 3 0 7622.45 6857.42 79.40 o 4 3 0 39.59 57.28 4.26 o 5 3 0 9911.16 9493.96 117.97 o 6 3 0 687.15 715.82 19.20 o 7 3 0 5874.49 6237.03 114.66 o 8 3 0 142.31 197.50 25.82 o 0 4 0 49559.92 53654.09 557.71 o 1 4 0 266.20 409.07 5.80 o 2 4 0 9383.81 9512.96 85.75 o 3 4 0 79.61 105.79 12.42 o 4 4 0 217.29 217.91 9.44 o 5 4 0 356.66 383.27 28.83 o 6 4 0 2293.36 2354.52 45.14 o 7 4 0 0.04 -13.08 14.96 o 8 4 0 2007.34 2157.89 99.66 o 1 5 0 2084.23 2233.34 30.91 o 2 5 0 13073.83 12915.83 121.17 o 3 5 0 4600.59 4688.81 71.96 o 4 5 0 19687.95 19707.90 312.98 o 5 5 0 744.36 748.02 20.83 o 6 5 0 6975.97 7245.29 161.87 o 7 5 0 116.49 114.55 17.89 o 8 5 0 1121.36 1105.51 48.56 o 0 6 0 66626.01 61537.81 1380.35 o 1 6 0 6064.52 5786.78 130.27 o 2 6 0 33311.16 33226.06 288.37 o 3 6 0 708.86 733.97 11.46 o 4 6 0 688.75 745.29 16.45 o 5 6 0 3894.99 3981.31 59.37 o 6 6 0 743.66 734.12 23.25 o 7 6 0 4786.07 4971.02 162.58 o 8 6 0 405.24 432.50 41.27 o 1 7 0 5224.38 5133.13 49.25 o 2 7 0 4841.45 4812.76 49.40 o 3 7 0 13663.26 13117.21 227.60 o 4 7 0 6876.44 6916.75 171.03 o 5 7 0 10021.58 10076.07 199.71 o 6 7 0 1158.37 1192.41 32.57 o 7 7 0 1607.05 1632.45 59.26 o 0 8 0 919.45 987.22 19.42 o 1 8 0 37930.77 37857.35 1212.31 o 2 8 0 178.94 184.53 10.19 o 3 8 0 15262.88 15659.99 237.11 o 4 8 0 145.74 160.44 14.51 o 5 8 0 3035.54 2923.81 75.99 o 6 8 0 964.86 1005.37 44.76 o 7 8 0 695.84 689.44 59.07 o 1 9 0 9.89 30.29 9.55 o 2 9 0 93.64 91.86 9.06 o 3 9 0 1834.32 1792.78 39.80 o 4 9 0 587.01 551.37 36.79 o 5 9 0 1694.88 1580.58 63.44 o 6 9 0 1440.42 1415.34 63.29 o 0 10 0 14263.34 14497.57 472.27 o 1 10 0 5169.94 5386.31 96.46 o 2 10 0 8126.64 7961.50 310.20 o 3 10 0 802.89 758.18 58.10 o 4 10 0 2817.48 2814.64 78.40 o 5 10 0 74.60 56.03 19.63 o 6 10 0 615.75 530.14 38.47 o 1 11 0 954.49 936.26 38.85 o 2 11 0 454.21 478.71 28.65 o 3 11 0 3856.72 3737.14 170.45 o 4 11 0 1619.26 1497.87 85.30 o 5 11 0 1433.70 1301.35 142.37 o 0 12 0 313.36 348.64 41.09 o 1 12 0 6399.24 6746.36 153.67 o 2 12 0 160.02 194.66 26.88 o 3 12 0 472.66 461.28 43.25 o 4 12 0 175.55 124.26 41.25 o 1 13 0 1031.19 1051.73 48.73 o 2 13 0 1.07 -0.51 25.99 o 3 13 0 6415.90 6564.76 225.12 o -9 0 1 1970.01 2117.61 123.59 o -7 0 1 669.40 759.51 42.99 o -5 0 1 940.68 907.90 26.71 o -3 0 1 2841.17 3050.02 46.05 o -1 0 1 305.52 401.48 16.38 o 1 0 1 757.40 779.38 10.33 o 3 0 1 1395.79 1351.79 22.55 o 5 0 1 1969.23 1699.00 75.90 o 7 0 1 505.04 492.44 36.30 o 9 0 1 854.94 811.23 68.47 o -9 1 1 3140.28 3186.44 107.14 o -8 1 1 2008.23 1990.95 75.01 o -7 1 1 5800.92 6161.02 113.61 o -6 1 1 3458.03 3540.61 58.11 o -5 1 1 4653.36 4756.05 69.85 o -4 1 1 3632.80 3592.95 45.10 o -3 1 1 655.61 720.05 11.51 o -2 1 1 419.58 441.04 6.24 o -1 1 1 1418.23 1636.55 14.19 o 0 1 1 4173.23 1365.26 1063.35 o 1 1 1 1228.74 1502.15 22.97 o 2 1 1 1053.40 1030.06 18.43 o 3 1 1 1672.59 1774.89 20.74 o 4 1 1 8334.66 8077.85 91.29 o 5 1 1 3049.24 3065.61 43.88 o 6 1 1 7656.71 7794.15 144.88 o 7 1 1 3171.90 3317.04 76.05 o 8 1 1 5073.00 5560.82 135.42 o 9 1 1 2511.69 2646.31 93.65 o -8 2 1 557.93 548.53 36.61 o -7 2 1 1696.06 1741.19 50.41 o -6 2 1 561.02 557.38 17.89 o -5 2 1 6496.47 6503.83 76.04 o -4 2 1 7568.47 7208.18 168.02 o -3 2 1 18254.53 17679.63 151.61 o -2 2 1 11488.06 11697.55 87.18 o -1 2 1 22412.33 23584.52 199.88 o 0 2 1 2737.98 2991.39 51.96 o 1 2 1 14095.82 14548.22 95.98 o 2 2 1 29303.58 29076.77 445.86 o 3 2 1 10654.72 10606.67 96.57 o 4 2 1 16990.65 16013.53 156.92 o 5 2 1 4755.32 4722.14 112.87 o 6 2 1 1426.78 1393.85 29.76 o 7 2 1 2768.14 3012.62 109.57 o 8 2 1 796.46 830.93 40.60 o -8 3 1 3745.08 4079.53 114.36 o -7 3 1 860.09 835.06 30.39 o -6 3 1 4873.99 5003.92 155.47 o -5 3 1 1720.46 1714.86 49.25 o -4 3 1 2894.09 2925.50 36.71 o -3 3 1 1055.44 1070.12 21.90 o -2 3 1 23057.26 23456.92 277.70 o -1 3 1 103.30 110.33 2.58 o 0 3 1 75282.50 76804.15 1370.71 o 1 3 1 47.62 81.11 2.79 o 2 3 1 21253.83 20989.94 204.19 o 3 3 1 1537.11 1532.60 24.55 o 4 3 1 3438.06 3433.97 59.68 o 5 3 1 3805.72 3737.13 51.45 o 6 3 1 11394.43 11683.95 160.37 o 7 3 1 1785.09 1898.90 75.64 o 8 3 1 5853.94 6549.74 157.29 o -8 4 1 1658.39 1758.24 65.41 o -7 4 1 2172.38 2226.24 54.37 o -6 4 1 2272.13 2277.89 95.68 o -5 4 1 5734.39 5670.39 142.67 o -4 4 1 10815.88 10609.57 124.75 o -3 4 1 12634.12 12560.92 159.93 o -2 4 1 12783.00 12953.39 93.88 o -1 4 1 9129.21 9230.94 264.79 o 0 4 1 23982.98 24776.68 594.21 o 1 4 1 12160.90 12001.71 280.46 o 2 4 1 33584.13 33470.05 266.87 o 3 4 1 22892.86 22780.60 215.55 o 4 4 1 28402.28 28422.65 580.20 o 5 4 1 10909.95 10912.26 182.32 o 6 4 1 4887.02 5138.39 80.01 o 7 4 1 2667.96 2678.35 126.48 o 8 4 1 648.83 529.27 35.52 o -8 5 1 729.81 772.04 57.67 o -7 5 1 6027.37 6471.94 128.17 o -6 5 1 2109.30 2196.46 101.80 o -5 5 1 4057.39 4148.03 67.24 o -4 5 1 940.52 995.32 18.05 o -3 5 1 4599.30 4708.91 47.77 o -2 5 1 1979.31 2044.56 20.24 o -1 5 1 7742.52 7378.37 100.06 o 0 5 1 4413.95 4364.58 95.59 o 1 5 1 10556.98 10551.29 137.02 o 2 5 1 778.12 855.94 11.07 o 3 5 1 1794.96 1896.34 22.92 o 4 5 1 1892.11 1905.17 28.67 o 5 5 1 2435.56 2485.31 45.81 o 6 5 1 3969.11 4118.64 73.79 o 7 5 1 3532.87 3663.56 80.63 o 8 5 1 923.53 977.14 44.48 o -8 6 1 874.94 861.25 85.28 o -7 6 1 242.78 219.66 34.29 o -6 6 1 2921.41 3122.68 68.12 o -5 6 1 1566.59 1565.40 36.82 o -4 6 1 9049.10 9167.96 192.67 o -3 6 1 4581.16 4571.29 78.16 o -2 6 1 11089.44 10661.83 196.41 o -1 6 1 4363.99 4591.41 56.22 o 0 6 1 8113.28 7938.27 108.26 o 1 6 1 2988.16 3106.58 64.06 o 2 6 1 7641.45 7550.53 104.67 o 3 6 1 3758.07 3661.98 55.14 o 4 6 1 6675.39 6612.71 83.97 o 5 6 1 2190.13 2217.86 61.93 o 6 6 1 3054.53 3220.17 80.70 o 7 6 1 587.94 551.52 26.35 o 8 6 1 1267.18 1214.25 62.78 o -7 7 1 1169.70 1105.21 59.68 o -6 7 1 3047.39 3125.40 62.33 o -5 7 1 775.33 797.08 34.68 o -4 7 1 881.81 881.96 21.28 o -3 7 1 674.18 658.48 13.74 o -2 7 1 303.38 308.28 8.45 o -1 7 1 3062.67 3123.93 36.34 o 0 7 1 1658.88 1621.44 24.15 o 1 7 1 4540.97 4590.90 147.64 o 2 7 1 234.34 224.83 6.56 o 3 7 1 1045.08 985.65 18.22 o 4 7 1 1026.94 1052.70 22.17 o 5 7 1 497.30 463.79 23.37 o 6 7 1 3537.15 3691.00 81.75 o 7 7 1 754.48 747.85 39.37 o -7 8 1 518.64 480.73 39.77 o -6 8 1 376.61 435.96 52.04 o -5 8 1 680.16 638.68 25.15 o -4 8 1 1637.63 1597.88 74.89 o -3 8 1 3044.97 3094.04 100.91 o -2 8 1 1211.19 1162.81 78.11 o -1 8 1 740.24 753.62 24.37 o 0 8 1 318.58 309.87 9.93 o 1 8 1 898.64 924.86 27.49 o 2 8 1 2512.91 2444.01 52.56 o 3 8 1 5331.36 5442.02 157.81 o 4 8 1 3168.68 3191.12 66.66 o 5 8 1 952.08 910.47 34.87 o 6 8 1 528.39 522.44 46.29 o 7 8 1 200.04 163.08 41.00 o -6 9 1 1584.51 1443.40 82.65 o -5 9 1 3059.04 2786.45 146.69 o -4 9 1 912.43 829.18 69.87 o -3 9 1 226.36 249.68 46.48 o -2 9 1 1797.61 1867.31 87.10 o -1 9 1 3474.68 3536.88 85.75 o 0 9 1 3016.36 3079.16 52.15 o 1 9 1 3733.57 3591.16 67.54 o 2 9 1 788.10 770.22 60.42 o 3 9 1 570.76 553.48 31.88 o 4 9 1 1739.04 1789.30 47.59 o 5 9 1 6132.22 6444.34 133.38 o 6 9 1 3536.31 3474.49 168.36 o -6 10 1 490.20 455.59 38.31 o -5 10 1 1470.71 1298.50 214.67 o -4 10 1 1105.30 1064.67 83.32 o -3 10 1 2623.52 2791.97 302.71 o -2 10 1 2287.08 2206.84 137.44 o -1 10 1 1275.90 1406.11 48.01 o 0 10 1 4206.26 4511.71 117.45 o 1 10 1 3203.14 3192.93 143.13 o 2 10 1 4842.51 4692.20 117.87 o 3 10 1 6249.86 6296.60 121.59 o 4 10 1 2767.73 2738.30 75.83 o 5 10 1 3739.82 3686.60 122.47 o 6 10 1 724.56 632.81 37.62 o -5 11 1 1459.26 1354.86 73.00 o -4 11 1 32.48 -27.91 27.91 o -3 11 1 1578.70 1553.59 103.01 o -2 11 1 952.12 955.62 39.12 o -1 11 1 5822.28 5931.22 129.42 o 0 11 1 1539.31 1588.25 49.57 o 1 11 1 3970.56 4084.06 97.47 o 2 11 1 593.22 613.91 39.04 o 3 11 1 628.77 679.94 34.94 o 4 11 1 84.16 70.32 25.20 o 5 11 1 1548.89 1290.11 91.53 o -4 12 1 2287.85 1999.65 195.48 o -3 12 1 1803.24 1732.80 107.48 o -2 12 1 3390.00 3362.90 134.51 o -1 12 1 3049.16 3067.53 86.17 o 0 12 1 2472.33 2478.10 73.70 o 1 12 1 3414.49 3494.95 91.84 o 2 12 1 2752.15 2901.29 112.05 o 3 12 1 2569.25 2461.75 87.27 o 4 12 1 2366.27 2281.88 179.44 o -3 13 1 91.16 35.63 50.84 o -2 13 1 742.79 710.88 46.79 o -1 13 1 988.66 996.89 78.57 o 0 13 1 598.89 657.52 40.11 o 1 13 1 1090.77 1125.75 51.17 o 2 13 1 471.97 483.55 72.58 o 3 13 1 228.29 197.17 58.63 o -8 0 2 1203.45 1251.37 76.13 o -6 0 2 8928.42 9237.94 249.07 o -4 0 2 23989.78 23360.53 600.01 o -2 0 2 5183.35 4463.07 104.58 o 0 0 2 7073.63 7483.58 103.45 o 2 0 2 4058.48 4093.56 47.89 o 4 0 2 23487.97 23834.98 364.57 o 6 0 2 16918.13 17574.87 339.54 o 8 0 2 3095.04 3380.20 131.17 o -9 1 2 958.95 1012.60 102.79 o -8 1 2 6154.56 6914.52 158.37 o -7 1 2 6969.72 7509.48 136.33 o -6 1 2 7951.66 7913.13 114.21 o -5 1 2 14056.24 14121.01 141.87 o -4 1 2 4193.60 4033.09 69.20 o -3 1 2 23827.70 23384.00 211.23 o -2 1 2 731.27 815.43 10.22 o -1 1 2 15733.99 16912.90 201.81 o 0 1 2 325.22 491.22 14.43 o 1 1 2 8151.31 9053.93 59.10 o 2 1 2 1290.00 1271.32 15.45 o 3 1 2 9926.44 9913.41 90.92 o 4 1 2 6169.55 5756.46 67.91 o 5 1 2 6795.52 6647.27 96.36 o 6 1 2 3026.69 2976.93 64.06 o 7 1 2 3202.41 3279.49 79.73 o 8 1 2 4108.44 4517.58 123.52 o 9 1 2 402.27 244.40 50.46 o -8 2 2 196.67 222.70 25.43 o -7 2 2 3336.78 3522.19 80.93 o -6 2 2 635.59 680.18 19.65 o -5 2 2 1124.88 1128.87 25.37 o -4 2 2 472.46 495.77 12.68 o -3 2 2 21721.29 20238.05 193.31 o -2 2 2 395.69 439.85 6.21 o -1 2 2 52864.04 53158.71 726.85 o 0 2 2 6958.58 6800.06 112.04 o 1 2 2 32668.84 34267.02 259.67 o 2 2 2 173.81 204.42 6.21 o 3 2 2 10143.45 9969.82 139.33 o 4 2 2 1234.26 1266.69 22.50 o 5 2 2 1185.02 1149.30 18.80 o 6 2 2 1395.33 1528.34 40.30 o 7 2 2 1903.84 2007.78 54.75 o 8 2 2 235.86 225.98 29.18 o -8 3 2 466.39 438.55 33.38 o -7 3 2 2381.37 2489.03 69.20 o -6 3 2 3488.49 3634.46 62.54 o -5 3 2 11140.02 10873.83 140.53 o -4 3 2 6278.99 6241.69 74.75 o -3 3 2 15104.06 15336.98 163.24 o -2 3 2 7456.53 7625.30 112.05 o -1 3 2 7834.17 8114.25 58.13 o 0 3 2 6078.68 6521.39 60.97 o 1 3 2 17640.64 17172.18 243.35 o 2 3 2 2838.68 2932.89 23.94 o 3 3 2 19509.37 19591.19 193.61 o 4 3 2 3611.90 3563.42 45.17 o 5 3 2 8289.91 8291.88 96.67 o 6 3 2 1598.43 1648.47 48.27 o 7 3 2 2580.22 2653.98 61.59 o 8 3 2 466.97 474.21 32.86 o -8 4 2 1677.98 1854.42 67.59 o -7 4 2 4227.44 4554.39 105.91 o -6 4 2 497.34 492.08 19.43 o -5 4 2 406.80 411.50 13.34 o -4 4 2 2000.26 1892.40 39.66 o -3 4 2 8888.51 8557.40 134.74 o -2 4 2 2710.08 2502.51 24.02 o -1 4 2 22169.60 22148.91 443.79 o 0 4 2 2913.42 2725.06 23.49 o 1 4 2 15675.86 15611.13 288.87 o 2 4 2 1118.32 1131.45 20.66 o 3 4 2 3437.57 3369.36 45.42 o 4 4 2 1373.34 1353.02 21.72 o 5 4 2 629.48 650.29 16.58 o 6 4 2 1082.17 1127.26 32.58 o 7 4 2 1956.55 1975.31 75.15 o 8 4 2 816.47 805.25 40.20 o -8 5 2 3672.20 4067.60 130.39 o -7 5 2 230.28 213.49 19.89 o -6 5 2 4149.66 4243.92 133.23 o -5 5 2 4285.79 4462.30 85.06 o -4 5 2 1207.31 1172.95 20.91 o -3 5 2 11071.95 10983.31 140.16 o -2 5 2 2329.68 2308.40 38.38 o -1 5 2 5526.84 5514.76 116.75 o 0 5 2 12454.86 12034.80 110.18 o 1 5 2 2228.70 2211.43 53.60 o 2 5 2 4550.78 4291.32 36.58 o 3 5 2 5212.79 5229.22 53.01 o 4 5 2 1238.45 1280.56 20.53 o 5 5 2 1827.72 1801.72 86.61 o 6 5 2 2557.03 2541.40 71.46 o 7 5 2 338.96 322.49 20.84 o 8 5 2 4735.63 5104.41 159.13 o -8 6 2 759.71 668.72 42.56 o -7 6 2 362.26 296.32 29.53 o -6 6 2 2552.44 2690.21 123.99 o -5 6 2 1242.58 1275.73 36.81 o -4 6 2 5428.79 5501.49 80.68 o -3 6 2 288.02 263.43 19.88 o -2 6 2 5263.58 5172.65 112.02 o -1 6 2 1257.93 1272.05 32.60 o 0 6 2 1351.46 1248.00 15.38 o 1 6 2 1569.96 1524.89 52.06 o 2 6 2 5394.30 5373.47 53.79 o 3 6 2 396.97 376.26 8.30 o 4 6 2 8523.22 8461.49 117.00 o 5 6 2 1846.76 1859.45 33.61 o 6 6 2 5628.53 5930.14 122.30 o 7 6 2 732.72 685.21 37.51 o 8 6 2 1431.51 1419.76 67.42 o -7 7 2 3447.17 3601.23 98.15 o -6 7 2 3324.71 3390.73 101.14 o -5 7 2 4724.65 4867.16 164.64 o -4 7 2 3291.44 3365.68 92.96 o -3 7 2 2055.70 1997.71 54.53 o -2 7 2 3020.97 3074.32 40.34 o -1 7 2 1480.82 1467.72 18.27 o 0 7 2 3798.52 3899.23 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