#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/49/2014930.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_2014930_Fobs loop_ _publ_author_name 'Smolentsev, Anton I.' 'Naumov, Dmitry Yu.' _publ_section_title ; Barium chlorite hydrate, Ba(ClO~2~)~2~·3.5H~2~O ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i49 _journal_page_last i50 _journal_volume 61 _journal_year 2005 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.364 _cell_angle_gamma 90.000 _cell_length_a 18.4801 _cell_length_b 13.5715 _cell_length_c 6.6904 _exptl_crystal_F_000 1256.00 _reflns_d_resolution_high 0.6601 _[local]_cod_data_source_file sq1204Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ba(ClO2)2*3.5H2O in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 603.77 _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+1/2, y+1/2, z' '-x+1/2, y+1/2, -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' 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 149557.48 138363.09 2322.20 o 4 0 0 40299.06 41535.79 629.73 o 6 0 0 67479.55 68973.66 1044.09 o 8 0 0 69070.20 71150.47 1703.41 o 10 0 0 21557.54 21746.56 543.78 o 12 0 0 137485.59 144957.53 3454.60 o 14 0 0 32850.93 34998.75 865.98 o 16 0 0 22663.46 22352.79 574.39 o 18 0 0 48474.79 48311.33 1191.34 o 20 0 0 29127.71 30794.23 787.32 o 22 0 0 241.88 294.73 101.45 o 24 0 0 6290.06 6336.33 252.71 o 26 0 0 10058.17 9966.32 400.72 o 3 1 0 1723.59 1851.09 27.63 o 5 1 0 26175.82 26547.18 320.61 o 7 1 0 374.46 384.48 24.29 o 9 1 0 2564.12 3116.27 75.57 o 11 1 0 33201.02 35095.13 608.07 o 13 1 0 5757.53 5627.99 166.85 o 15 1 0 1598.01 1354.64 59.65 o 17 1 0 5307.51 5350.25 147.85 o 19 1 0 9468.51 9720.47 206.71 o 21 1 0 6082.72 5974.04 156.57 o 23 1 0 10518.93 10915.74 244.17 o 25 1 0 5599.10 5656.19 274.82 o 0 2 0 7936.10 8087.59 201.53 o 2 2 0 581.82 456.84 11.14 o 4 2 0 8592.88 8653.50 109.58 o 6 2 0 14421.93 14321.24 190.50 o 8 2 0 911.77 941.62 51.06 o 10 2 0 4374.92 4042.72 125.09 o 12 2 0 1731.58 1646.09 74.23 o 14 2 0 1355.13 1368.63 88.41 o 16 2 0 2072.92 2024.07 73.58 o 18 2 0 449.54 455.67 55.04 o 20 2 0 346.35 170.89 60.14 o 22 2 0 1359.44 1175.24 87.22 o 24 2 0 36.93 18.83 99.29 o 26 2 0 663.46 606.73 129.34 o 1 3 0 7714.56 7912.68 102.88 o 3 3 0 29707.88 31178.58 372.28 o 5 3 0 7740.15 7384.01 109.06 o 7 3 0 8735.64 8803.22 122.64 o 9 3 0 4775.30 4683.35 99.78 o 11 3 0 6238.25 5656.26 120.66 o 13 3 0 5895.20 5901.23 130.20 o 15 3 0 6093.42 6451.78 143.52 o 17 3 0 21.12 64.66 45.40 o 19 3 0 8455.12 8361.79 187.19 o 21 3 0 16796.74 16624.51 327.84 o 23 3 0 3816.07 4035.05 156.43 o 25 3 0 428.16 387.21 145.08 o 0 4 0 170727.91 174193.08 3371.03 o 2 4 0 151137.31 156584.50 1854.06 o 4 4 0 52471.36 53260.86 734.56 o 6 4 0 129129.59 137086.86 1876.89 o 8 4 0 91446.13 96206.69 1323.39 o 10 4 0 129004.95 124660.27 1877.52 o 12 4 0 36268.42 34519.75 600.93 o 14 4 0 13714.65 13897.86 263.45 o 16 4 0 26393.86 26838.28 481.57 o 18 4 0 44430.77 45710.50 800.95 o 20 4 0 12081.94 12342.53 254.75 o 22 4 0 8933.54 9339.15 358.09 o 24 4 0 4414.42 4607.95 576.42 o 26 4 0 3506.88 3178.98 287.73 o 1 5 0 14557.89 13903.45 237.78 o 3 5 0 7629.51 8129.25 117.25 o 5 5 0 19.45 33.69 13.57 o 7 5 0 122.78 98.24 17.53 o 9 5 0 2328.25 2381.28 53.44 o 11 5 0 3809.44 3622.38 89.69 o 13 5 0 12850.51 12604.26 279.56 o 15 5 0 8491.77 8315.96 253.72 o 17 5 0 2387.56 2562.64 90.44 o 19 5 0 5219.98 5391.22 152.50 o 21 5 0 8144.86 8382.04 227.90 o 23 5 0 2116.40 2164.20 158.61 o 25 5 0 1181.39 1173.06 156.03 o 0 6 0 54.40 0.00 19.44 o 2 6 0 93.24 68.04 11.62 o 4 6 0 492.37 437.56 17.98 o 6 6 0 173.99 156.03 24.85 o 8 6 0 384.79 378.41 23.85 o 10 6 0 88.04 60.23 27.13 o 12 6 0 45.61 15.99 36.18 o 14 6 0 18.07 4.77 49.77 o 16 6 0 214.59 189.36 62.75 o 18 6 0 3.51 8.81 56.88 o 20 6 0 190.87 212.41 77.57 o 22 6 0 27.29 91.36 109.89 o 24 6 0 61.61 56.87 126.05 o 1 7 0 4104.16 4333.96 81.39 o 3 7 0 2645.55 2568.70 45.41 o 5 7 0 175.13 160.40 16.38 o 7 7 0 3173.40 2979.74 90.12 o 9 7 0 1037.85 992.98 38.47 o 11 7 0 10781.49 11003.08 318.47 o 13 7 0 15462.62 14641.61 275.35 o 15 7 0 3209.33 3270.80 99.07 o 17 7 0 3629.92 3531.94 126.72 o 19 7 0 5027.23 4768.27 189.79 o 21 7 0 4757.41 5224.18 216.63 o 23 7 0 1643.79 1640.35 146.57 o 0 8 0 86054.82 90216.38 2142.99 o 2 8 0 46665.09 46436.70 701.83 o 4 8 0 43188.67 44609.62 617.20 o 6 8 0 102444.55 107106.64 1470.44 o 8 8 0 109587.13 112411.73 1692.96 o 10 8 0 74392.94 75565.38 1281.81 o 12 8 0 37390.26 36689.59 571.07 o 14 8 0 8025.98 7555.45 225.51 o 16 8 0 14464.67 13077.29 472.94 o 18 8 0 29294.68 29705.76 763.43 o 20 8 0 15735.53 15331.75 951.52 o 22 8 0 4257.83 4729.31 474.11 o 24 8 0 4327.28 3991.68 310.64 o 1 9 0 938.52 989.55 30.43 o 3 9 0 3002.06 2820.10 57.69 o 5 9 0 10.15 18.87 18.58 o 7 9 0 327.34 333.18 25.28 o 9 9 0 1556.96 1606.43 54.02 o 11 9 0 4686.55 4815.19 139.83 o 13 9 0 6813.64 6371.43 171.11 o 15 9 0 4737.35 4439.26 168.73 o 17 9 0 2100.96 1786.21 113.68 o 19 9 0 5174.04 5002.31 247.34 o 21 9 0 5374.73 5320.26 319.18 o 23 9 0 2168.16 2454.62 174.33 o 0 10 0 226.53 134.67 60.42 o 2 10 0 2.89 8.79 17.05 o 4 10 0 166.75 165.91 20.98 o 6 10 0 205.41 201.54 24.27 o 8 10 0 437.45 434.71 35.49 o 10 10 0 13.00 0.00 37.84 o 12 10 0 8.19 11.88 44.67 o 14 10 0 13.52 89.22 69.70 o 16 10 0 2.57 27.55 75.66 o 18 10 0 7.76 42.23 93.13 o 20 10 0 242.56 169.20 107.19 o 22 10 0 485.15 303.26 133.17 o 1 11 0 181.22 105.04 30.65 o 3 11 0 1309.64 1230.68 52.13 o 5 11 0 1634.15 1531.95 55.50 o 7 11 0 714.56 746.35 54.17 o 9 11 0 916.20 840.66 75.91 o 11 11 0 12639.95 12523.59 335.79 o 13 11 0 5928.86 5931.02 289.99 o 15 11 0 58.44 71.52 74.65 o 17 11 0 1978.21 2014.84 268.70 o 19 11 0 4747.36 4509.96 281.71 o 21 11 0 4106.37 4200.20 205.51 o 0 12 0 138115.98 139238.19 4673.92 o 2 12 0 53650.68 53038.11 1271.11 o 4 12 0 16580.78 16357.96 409.38 o 6 12 0 38509.89 39209.20 950.41 o 8 12 0 34396.17 34778.94 849.78 o 10 12 0 25886.45 25315.03 632.46 o 12 12 0 38198.27 38862.32 783.22 o 14 12 0 18063.35 17695.75 1176.54 o 16 12 0 9544.30 9416.55 658.36 o 18 12 0 22152.11 23070.60 617.46 o 20 12 0 12047.62 13035.65 507.89 o 1 13 0 468.07 379.28 42.37 o 3 13 0 71.21 0.00 37.34 o 5 13 0 3423.32 3409.96 115.44 o 7 13 0 58.12 42.62 45.29 o 9 13 0 1144.10 1135.75 75.08 o 11 13 0 9610.79 9646.94 491.19 o 13 13 0 2306.79 2479.84 101.06 o 15 13 0 33.95 48.60 86.85 o 17 13 0 2774.44 2935.18 156.67 o 19 13 0 3966.56 3930.46 195.18 o 0 14 0 2864.26 2786.41 140.17 o 2 14 0 1684.89 1677.12 74.88 o 4 14 0 204.80 137.88 45.58 o 6 14 0 3117.81 3003.89 112.71 o 8 14 0 19.23 19.50 51.45 o 10 14 0 3591.37 3569.29 138.38 o 12 14 0 2877.29 3012.10 110.46 o 14 14 0 198.44 295.25 89.18 o 16 14 0 965.89 685.21 152.79 o 18 14 0 0.06 10.34 116.17 o 1 15 0 3520.37 3379.72 114.60 o 3 15 0 4740.00 4744.54 146.20 o 5 15 0 388.96 452.43 99.99 o 7 15 0 1476.09 1439.03 138.04 o 9 15 0 2495.39 2603.08 112.84 o 11 15 0 760.31 669.49 69.49 o 13 15 0 1725.62 1622.07 115.00 o 15 15 0 1489.60 1580.98 127.05 o 17 15 0 44.30 68.93 119.30 o 0 16 0 37423.22 36786.37 1263.51 o 2 16 0 37857.59 37777.70 917.19 o 4 16 0 25295.30 25397.31 628.62 o 6 16 0 9868.93 9124.32 253.15 o 8 16 0 21940.46 22404.74 566.70 o 10 16 0 29481.95 30781.59 769.33 o 12 16 0 10472.00 10221.12 283.08 o 14 16 0 6317.68 5888.68 225.41 o 16 16 0 16360.91 17893.45 704.37 o 1 17 0 1390.32 1429.47 78.24 o 3 17 0 1315.06 1217.53 77.63 o 5 17 0 174.05 156.68 62.26 o 7 17 0 1433.49 1429.32 91.70 o 9 17 0 1309.47 1356.48 99.64 o 11 17 0 232.70 232.30 75.08 o 13 17 0 2014.78 1822.14 205.02 o 0 18 0 1420.50 1511.64 121.54 o 2 18 0 59.53 180.93 65.87 o 4 18 0 217.07 201.06 70.74 o 6 18 0 160.35 134.54 73.15 o 8 18 0 478.84 459.14 87.57 o 10 18 0 131.81 90.72 79.45 o 12 18 0 37.48 21.99 103.24 o 1 19 0 53.47 43.83 72.47 o 3 19 0 802.86 790.17 91.06 o 5 19 0 645.16 628.47 85.76 o 7 19 0 193.17 274.55 92.01 o 9 19 0 98.33 39.95 84.34 o -27 1 1 5963.96 5931.41 266.40 o -25 1 1 4985.59 4931.99 157.19 o -23 1 1 690.89 792.52 81.98 o -21 1 1 2188.83 2402.15 94.42 o -19 1 1 11862.27 12046.37 242.38 o -17 1 1 14991.74 15297.84 290.83 o -15 1 1 10595.12 10872.56 213.41 o -13 1 1 2501.97 2475.76 125.37 o -11 1 1 231.69 179.08 39.42 o -9 1 1 3203.67 3112.26 109.23 o -7 1 1 20930.45 20635.88 291.33 o -5 1 1 112.10 101.14 10.09 o -3 1 1 4761.77 4803.51 65.01 o -1 1 1 851.76 898.16 18.18 o 1 1 1 1259.27 1283.97 20.50 o 3 1 1 65.25 54.69 9.13 o 5 1 1 445.46 493.96 18.76 o 7 1 1 8656.36 8097.33 141.47 o 9 1 1 4180.06 4091.84 129.97 o 11 1 1 2100.84 1983.53 89.11 o 13 1 1 10585.18 10888.18 213.45 o 15 1 1 18110.18 19024.54 352.47 o 17 1 1 5513.49 5544.28 138.68 o 19 1 1 530.56 601.58 69.21 o 21 1 1 2081.89 2127.81 102.07 o 23 1 1 5679.35 5609.11 198.04 o 25 1 1 6561.27 7310.46 299.53 o -26 2 1 5706.11 5831.94 365.97 o -24 2 1 14240.79 14146.29 296.99 o -22 2 1 15809.73 15531.52 309.75 o -20 2 1 12577.86 12327.80 250.44 o -18 2 1 13085.28 12981.26 255.49 o -16 2 1 36473.03 36219.91 636.46 o -14 2 1 73569.73 72625.20 1832.13 o -12 2 1 46946.77 47002.93 721.62 o -10 2 1 38540.71 38607.21 663.16 o -8 2 1 178899.98 184181.27 2790.08 o -6 2 1 236747.66 241234.27 3297.11 o -4 2 1 101160.42 105436.55 1337.27 o -2 2 1 103247.46 109720.06 1392.07 o 0 2 1 58049.12 60650.16 774.50 o 2 2 1 75390.31 77484.41 921.17 o 4 2 1 336165.03 341044.25 4654.02 o 6 2 1 149976.50 151048.33 2266.04 o 8 2 1 27127.14 29032.79 581.23 o 10 2 1 78290.52 79530.88 1348.70 o 12 2 1 77952.13 76886.98 2987.68 o 14 2 1 26212.45 26547.33 537.93 o 16 2 1 24215.39 24645.53 447.88 o 18 2 1 11844.37 11800.75 242.12 o 20 2 1 6774.14 6657.13 169.22 o 22 2 1 20041.83 20720.17 464.24 o 24 2 1 11212.80 12070.71 318.41 o -27 3 1 10267.25 10670.80 373.51 o -25 3 1 7533.66 7579.36 480.90 o -23 3 1 911.26 979.39 89.77 o -21 3 1 1695.06 1762.22 110.39 o -19 3 1 7287.98 7405.18 169.03 o -17 3 1 2960.21 2780.95 104.86 o -15 3 1 11288.39 11198.67 401.06 o -13 3 1 9199.72 9076.42 160.59 o -11 3 1 1298.47 1429.18 94.55 o -9 3 1 5096.69 5305.94 97.12 o -7 3 1 33513.15 33767.81 443.45 o -5 3 1 10167.68 9527.50 127.91 o -3 3 1 4912.57 5061.08 69.35 o -1 3 1 3659.37 3547.53 70.60 o 1 3 1 1649.49 1503.88 24.71 o 3 3 1 11455.02 11720.31 174.55 o 5 3 1 533.35 575.31 43.97 o 7 3 1 11893.43 11999.99 291.81 o 9 3 1 2092.23 2108.50 62.16 o 11 3 1 263.12 153.38 34.28 o 13 3 1 1848.80 1779.97 65.93 o 15 3 1 24505.37 24926.72 450.66 o 17 3 1 8679.64 8867.07 192.03 o 19 3 1 3048.16 2844.65 126.44 o 21 3 1 4469.27 4502.81 162.28 o 23 3 1 4575.94 4545.89 214.99 o 25 3 1 1764.54 1809.35 145.42 o -26 4 1 38.78 34.89 131.33 o -24 4 1 345.73 222.77 114.61 o -22 4 1 991.17 840.72 79.28 o -20 4 1 70.61 37.96 57.66 o -18 4 1 5.02 61.46 49.73 o -16 4 1 67.33 62.56 42.42 o -14 4 1 25.01 6.03 32.22 o -12 4 1 11415.53 11583.40 229.51 o -10 4 1 4.33 0.00 23.78 o -8 4 1 1190.35 1265.17 34.54 o -6 4 1 3352.53 3852.72 65.00 o -4 4 1 4881.25 5157.97 86.33 o -2 4 1 40289.95 41844.63 633.10 o 0 4 1 17050.04 17245.71 421.32 o 2 4 1 20627.39 22047.00 307.31 o 4 4 1 4684.90 5095.25 80.76 o 6 4 1 22.62 42.99 19.06 o 8 4 1 208.53 86.42 23.41 o 10 4 1 16558.04 17342.89 312.82 o 12 4 1 107.86 88.93 36.40 o 14 4 1 2203.47 2085.63 125.09 o 16 4 1 7.14 0.00 47.05 o 18 4 1 143.65 73.69 59.32 o 20 4 1 1221.65 1104.38 94.20 o 22 4 1 477.38 330.17 96.53 o 24 4 1 255.08 220.83 112.15 o -25 5 1 6331.62 6566.56 315.10 o -23 5 1 7314.05 7521.62 462.27 o -21 5 1 1200.25 1152.38 108.50 o -19 5 1 6151.28 6091.11 151.96 o -17 5 1 19005.13 19230.17 358.49 o -15 5 1 2079.89 2092.99 64.82 o -13 5 1 838.45 731.10 41.27 o -11 5 1 4301.97 4347.53 138.49 o -9 5 1 10355.37 10487.58 158.17 o -7 5 1 5061.65 5405.50 91.05 o -5 5 1 3689.35 3784.95 61.36 o -3 5 1 84.73 51.29 9.79 o -1 5 1 6990.57 6963.10 145.34 o 1 5 1 6142.38 6344.20 101.60 o 3 5 1 3817.13 3603.36 58.74 o 5 5 1 18007.54 18308.25 379.37 o 7 5 1 15889.51 16030.79 254.47 o 9 5 1 7.56 5.84 25.20 o 11 5 1 4856.34 4806.37 157.38 o 13 5 1 8639.66 8671.10 178.36 o 15 5 1 2995.41 2649.42 92.64 o 17 5 1 5245.58 5072.52 165.00 o 19 5 1 3866.16 3974.45 251.93 o 21 5 1 545.99 559.30 93.96 o 23 5 1 6850.75 6958.15 388.49 o -24 6 1 18543.48 18402.81 722.23 o -22 6 1 3288.19 3083.02 303.06 o -20 6 1 9635.28 9520.96 244.84 o -18 6 1 25331.11 25579.98 467.02 o -16 6 1 25472.51 24706.88 473.64 o -14 6 1 71611.42 71121.86 1120.38 o -12 6 1 76173.16 76676.07 1302.00 o -10 6 1 6493.51 6395.10 182.25 o -8 6 1 39552.41 39523.25 550.94 o -6 6 1 164131.84 171981.13 2354.09 o -4 6 1 100274.77 101776.65 1708.40 o -2 6 1 91363.08 98588.54 1481.14 o 0 6 1 185305.95 195702.19 3278.28 o 2 6 1 103040.73 107290.18 1469.44 o 4 6 1 91323.05 93599.45 1408.76 o 6 6 1 77099.02 78229.98 1318.17 o 8 6 1 22680.55 23121.72 429.21 o 10 6 1 23309.91 23290.91 368.38 o 12 6 1 75677.31 79236.47 1348.01 o 14 6 1 58082.12 58696.84 1619.10 o 16 6 1 14433.18 14019.26 589.46 o 18 6 1 8428.57 8243.11 221.46 o 20 6 1 16413.67 16962.15 391.13 o 22 6 1 10638.45 10430.40 341.46 o 24 6 1 4376.26 4656.44 344.03 o -25 7 1 8514.73 9321.92 336.38 o -23 7 1 6960.12 6706.34 667.87 o -21 7 1 1552.85 1616.55 129.59 o -19 7 1 2249.71 1945.18 121.61 o -17 7 1 14353.70 14124.27 278.00 o -15 7 1 190.56 136.03 41.30 o -13 7 1 827.86 863.01 50.33 o -11 7 1 5852.17 5657.90 145.26 o -9 7 1 16827.60 17358.15 275.63 o -7 7 1 118.27 137.45 18.68 o -5 7 1 8116.28 7977.09 130.25 o -3 7 1 3631.69 3559.06 62.46 o -1 7 1 514.46 504.23 23.39 o 1 7 1 11.94 4.99 17.32 o 3 7 1 5557.80 5046.16 90.44 o 5 7 1 24804.75 25400.78 374.80 o 7 7 1 4274.35 4171.10 81.94 o 9 7 1 578.56 579.50 36.50 o 11 7 1 1095.66 1210.75 54.06 o 13 7 1 9509.46 9725.38 197.21 o 15 7 1 643.89 593.14 64.47 o 17 7 1 8381.82 8472.72 484.49 o 19 7 1 5507.38 5780.53 219.95 o 21 7 1 1678.33 1559.22 142.57 o 23 7 1 3943.14 4006.46 206.14 o -24 8 1 274.14 160.37 130.00 o -22 8 1 2221.07 2207.77 149.25 o -20 8 1 305.72 245.64 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