#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/39/2013921.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_2013921_Fobs loop_ _publ_author_name 'Naumova, Marina I.' 'Kuratieva, Natalia V.' 'Podberezskaya, Nina V.' 'Naumov, Dmitry Yu.' _publ_section_title ; The alkali hypophosphites KH~2~PO~2~, RbH~2~PO~2~ and CsH~2~PO~2~ ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i53 _journal_page_last i55 _journal_volume 60 _journal_year 2004 _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.9835 _cell_length_b 6.3678 _cell_length_c 7.5755 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.8443 _[local]_cod_data_source_file bc1035IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title 'RbH2PO2 in Pnma' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.85 _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, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -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 1.60 19.78 6.28 o 4 0 0 22004.80 23532.33 1085.26 o 6 0 0 25.18 2.49 18.12 o 8 0 0 3527.44 3365.80 51.20 o 2 1 0 31275.83 32150.22 65.31 o 4 1 0 31.20 45.51 14.10 o 6 1 0 6983.25 7262.49 365.10 o 8 1 0 42.31 -1.38 27.74 o 0 2 0 15508.41 14513.66 65.07 o 2 2 0 31.68 39.62 8.97 o 4 2 0 7050.28 7292.15 109.70 o 6 2 0 75.04 81.29 23.33 o 8 2 0 1806.84 1740.51 97.57 o 2 3 0 8457.13 8470.60 58.75 o 4 3 0 51.73 63.49 15.69 o 6 3 0 3134.69 3278.66 45.40 o 8 3 0 49.56 48.31 31.34 o 0 4 0 12145.40 12165.52 127.95 o 2 4 0 5.43 -2.90 14.24 o 4 4 0 6306.48 6551.64 54.95 o 6 4 0 23.46 -18.66 23.63 o 8 4 0 1425.82 1337.06 45.08 o 2 5 0 7931.75 7894.49 103.80 o 4 5 0 5.54 -20.76 29.34 o 6 5 0 2669.78 2558.09 72.99 o 0 6 0 4164.27 4255.60 50.25 o 2 6 0 1.93 11.70 22.45 o 4 6 0 2449.82 2565.69 77.19 o 2 7 0 1294.20 1313.38 77.91 o 1 0 1 1638.94 1630.57 16.94 o 2 0 1 71.05 78.12 9.12 o 3 0 1 2377.01 2519.98 128.25 o 4 0 1 420.79 427.05 16.37 o 5 0 1 342.71 379.19 18.81 o 6 0 1 242.63 249.09 21.30 o 7 0 1 753.25 758.87 43.29 o 8 0 1 279.35 249.38 29.82 o 9 0 1 19.56 31.04 31.40 o 0 1 1 1134.23 1083.93 11.75 o 1 1 1 1801.62 1690.28 15.65 o 2 1 1 147.20 147.80 10.34 o 3 1 1 805.86 1050.05 120.51 o 4 1 1 1049.25 1208.81 96.28 o 5 1 1 1274.00 1376.24 34.97 o 6 1 1 316.28 338.09 24.42 o 7 1 1 70.73 17.83 25.73 o 8 1 1 307.33 291.59 31.70 o 9 1 1 333.74 321.66 35.84 o 1 2 1 799.07 747.05 57.35 o 2 2 1 5668.58 5931.34 161.94 o 3 2 1 1322.16 1302.35 74.21 o 4 2 1 159.45 167.99 16.28 o 5 2 1 188.23 203.44 21.54 o 6 2 1 1330.11 1442.37 55.32 o 7 2 1 539.42 560.99 89.10 o 8 2 1 155.33 167.82 36.60 o 9 2 1 12.02 -12.33 58.78 o 0 3 1 4540.30 4633.93 33.95 o 1 3 1 842.77 802.16 24.23 o 2 3 1 44.35 43.26 11.84 o 3 3 1 366.48 413.57 24.90 o 4 3 1 2200.73 2276.33 45.78 o 5 3 1 721.14 761.73 31.19 o 6 3 1 150.81 127.76 60.35 o 7 3 1 40.47 36.54 28.24 o 8 3 1 433.94 416.24 38.55 o 1 4 1 502.64 496.65 18.37 o 2 4 1 632.13 657.56 20.74 o 3 4 1 743.18 743.18 23.07 o 4 4 1 124.34 119.84 19.70 o 5 4 1 123.35 123.81 22.25 o 6 4 1 310.54 280.92 27.62 o 7 4 1 344.43 220.50 129.69 o 0 5 1 109.82 110.78 18.43 o 1 5 1 472.72 477.61 22.12 o 2 5 1 36.85 46.72 18.73 o 3 5 1 210.79 210.40 22.32 o 4 5 1 125.05 129.17 23.19 o 5 5 1 397.82 410.41 28.62 o 6 5 1 116.78 111.09 28.93 o 7 5 1 28.91 -5.34 31.94 o 1 6 1 190.51 197.40 24.06 o 2 6 1 255.70 288.71 25.67 o 3 6 1 280.29 284.08 26.95 o 4 6 1 49.40 39.65 26.75 o 5 6 1 50.76 48.69 29.19 o 0 7 1 462.62 488.27 32.00 o 1 7 1 127.33 140.67 28.19 o 2 7 1 6.80 14.14 27.55 o 3 7 1 55.22 10.66 48.88 o 0 0 2 8046.09 9028.94 57.12 o 1 0 2 10564.74 10806.98 61.05 o 2 0 2 17.50 22.77 13.15 o 3 0 2 5644.10 5415.62 43.43 o 4 0 2 2975.73 3296.87 37.42 o 5 0 2 3882.44 3920.13 91.94 o 6 0 2 20.38 9.86 22.09 o 7 0 2 1164.67 1194.08 59.20 o 8 0 2 337.74 329.57 32.51 o 9 0 2 845.91 790.06 49.62 o 1 1 2 10098.65 8879.12 167.61 o 2 1 2 2370.43 2416.88 189.44 o 3 1 2 7079.75 7415.62 1052.55 o 4 1 2 8.21 -5.89 17.96 o 5 1 2 2796.59 2985.67 79.26 o 6 1 2 529.01 560.05 29.90 o 7 1 2 2007.60 2001.82 45.50 o 8 1 2 4.31 -26.24 37.69 o 9 1 2 395.63 369.86 39.73 o 0 2 2 15.25 6.31 8.90 o 1 2 2 9683.06 8713.40 67.41 o 2 2 2 0.20 -1.21 10.76 o 3 2 2 5458.82 5125.42 178.97 o 4 2 2 101.41 123.78 18.26 o 5 2 2 3827.66 4157.73 115.44 o 6 2 2 0.03 3.72 27.01 o 7 2 2 1123.53 1188.84 184.01 o 8 2 2 44.05 22.21 37.99 o 1 3 2 6220.73 6082.73 141.05 o 2 3 2 58.49 48.68 13.52 o 3 3 2 4903.84 4745.70 59.87 o 4 3 2 0.12 -20.11 23.22 o 5 3 2 2076.36 2156.96 38.82 o 6 3 2 66.62 45.26 41.22 o 7 3 2 1518.27 1571.51 45.50 o 8 3 2 0.05 -31.37 37.36 o 0 4 2 867.23 868.34 22.58 o 1 4 2 3754.15 3715.76 39.03 o 2 4 2 1.28 -20.16 21.08 o 3 4 2 2416.75 2380.97 36.05 o 4 4 2 513.45 549.28 25.36 o 5 4 2 1897.56 1884.10 39.07 o 6 4 2 2.96 -26.40 57.31 o 7 4 2 590.03 582.30 37.24 o 1 5 2 2030.72 2048.57 35.49 o 2 5 2 953.71 943.19 29.03 o 3 5 2 1770.25 1750.59 35.78 o 4 5 2 5.23 -0.35 23.23 o 5 5 2 822.26 835.25 34.92 o 6 5 2 285.13 299.22 32.35 o 0 6 2 312.84 311.64 26.21 o 1 6 2 1380.43 1403.57 36.27 o 2 6 2 0.54 9.77 23.49 o 3 6 2 930.56 940.02 35.21 o 4 6 2 191.72 207.73 29.59 o 5 6 2 767.79 789.91 38.10 o 1 7 2 792.57 841.48 36.94 o 2 7 2 23.25 15.03 29.41 o 1 0 3 1708.69 1785.27 35.24 o 2 0 3 6444.95 7216.55 231.19 o 3 0 3 2186.55 2267.13 50.61 o 4 0 3 15.46 15.67 20.29 o 5 0 3 223.61 207.09 25.01 o 6 0 3 1477.76 1376.52 49.62 o 7 0 3 928.61 880.24 37.76 o 8 0 3 23.65 -33.94 33.94 o 0 1 3 3689.67 3639.84 37.51 o 1 1 3 1701.39 1802.82 147.26 o 2 1 3 12.01 18.14 16.16 o 3 1 3 468.63 447.64 45.56 o 4 1 3 2051.37 2160.57 307.85 o 5 1 3 1227.33 1270.71 143.87 o 6 1 3 40.19 47.83 27.92 o 7 1 3 38.17 -13.70 40.04 o 8 1 3 376.62 388.31 39.50 o 1 2 3 483.35 446.54 17.41 o 2 2 3 603.00 556.93 20.17 o 3 2 3 893.62 838.60 40.95 o 4 2 3 63.25 51.43 20.79 o 5 2 3 61.12 46.73 25.14 o 6 2 3 338.23 326.60 32.43 o 7 2 3 563.19 581.70 44.37 o 8 2 3 49.60 -9.73 40.56 o 0 3 3 460.43 418.00 18.02 o 1 3 3 604.03 563.99 21.79 o 2 3 3 19.43 9.89 15.77 o 3 3 3 150.13 141.15 18.73 o 4 3 3 442.23 444.83 25.21 o 5 3 3 625.34 595.56 30.29 o 6 3 3 53.49 48.65 28.91 o 7 3 3 14.20 22.61 33.21 o 8 3 3 135.66 146.39 41.73 o 1 4 3 434.70 415.63 21.29 o 2 4 3 1269.35 1256.45 56.58 o 3 4 3 699.02 715.44 26.94 o 4 4 3 16.27 14.82 22.57 o 5 4 3 72.08 82.83 25.75 o 6 4 3 454.01 448.31 39.93 o 7 4 3 404.23 389.63 38.32 o 0 5 3 1440.75 1387.87 33.43 o 1 5 3 512.74 520.44 26.32 o 2 5 3 1.79 3.34 21.46 o 3 5 3 176.76 173.50 24.90 o 4 5 3 857.16 805.93 34.28 o 5 5 3 457.27 441.46 32.99 o 6 5 3 8.59 18.63 31.56 o 1 6 3 169.76 172.91 26.81 o 2 6 3 482.98 468.42 30.98 o 3 6 3 282.64 274.66 30.53 o 4 6 3 6.11 11.97 29.30 o 0 7 3 109.15 104.18 30.80 o 1 7 3 102.00 91.90 30.97 o 0 0 4 4664.72 4755.98 95.60 o 1 0 4 716.98 702.10 28.26 o 2 0 4 37.70 11.30 24.70 o 3 0 4 765.53 804.76 34.64 o 4 0 4 2900.06 3100.17 53.22 o 5 0 4 328.93 333.02 32.87 o 6 0 4 102.96 100.64 32.24 o 7 0 4 244.21 208.23 37.24 o 8 0 4 782.52 698.19 46.52 o 1 1 4 1118.35 1155.92 61.27 o 2 1 4 5764.63 5740.86 258.40 o 3 1 4 797.70 796.55 30.78 o 4 1 4 59.44 36.10 25.71 o 5 1 4 597.97 601.00 34.41 o 6 1 4 2040.87 2114.64 270.44 o 7 1 4 182.52 204.46 38.34 o 8 1 4 60.71 21.74 41.32 o 0 2 4 9364.24 9055.03 209.62 o 1 2 4 1451.96 1321.97 29.93 o 2 2 4 7.10 14.98 18.83 o 3 2 4 1224.14 1218.77 136.00 o 4 2 4 4922.83 5013.67 731.58 o 5 2 4 570.54 590.19 68.05 o 6 2 4 34.87 -27.93 96.37 o 7 2 4 317.48 281.26 39.49 o 8 2 4 1040.73 997.91 51.75 o 1 3 4 1133.82 1109.66 28.21 o 2 3 4 5868.18 5721.28 114.10 o 3 3 4 813.27 764.82 40.07 o 4 3 4 18.30 20.41 24.13 o 5 3 4 551.28 522.64 46.16 o 6 3 4 1963.57 1971.72 187.83 o 7 3 4 187.65 195.03 39.90 o 0 4 4 2998.84 2926.42 136.97 o 1 4 4 483.24 442.00 25.12 o 2 4 4 9.50 19.05 20.72 o 3 4 4 455.40 459.67 27.68 o 4 4 4 1852.22 1813.34 52.46 o 5 4 4 211.53 211.51 31.16 o 6 4 4 36.11 11.27 33.89 o 1 5 4 257.86 235.18 25.98 o 2 5 4 1305.17 1332.89 38.20 o 3 5 4 179.63 191.88 27.96 o 4 5 4 25.67 -16.66 28.95 o 5 5 4 154.71 151.93 32.90 o 0 6 4 1185.56 1221.86 40.35 o 1 6 4 190.05 188.17 29.76 o 2 6 4 4.04 20.10 27.46 o 3 6 4 174.44 164.23 32.14 o 1 0 5 392.26 401.66 28.01 o 2 0 5 2925.69 3007.89 52.16 o 3 0 5 366.21 385.28 34.64 o 4 0 5 85.69 73.19 36.64 o 5 0 5 183.91 207.04 38.73 o 6 0 5 987.41 982.81 51.04 o 7 0 5 132.69 133.47 43.62 o 0 1 5 2323.93 2358.23 48.69 o 1 1 5 627.90 645.35 33.11 o 2 1 5 39.62 -0.52 45.84 o 3 1 5 441.28 428.84 32.46 o 4 1 5 1251.58 1322.57 74.73 o 5 1 5 332.34 348.10 36.04 o 6 1 5 134.83 81.91 67.14 o 7 1 5 105.56 130.76 41.85 o 1 2 5 883.18 911.66 32.93 o 2 2 5 780.65 812.54 77.21 o 3 2 5 744.92 757.86 45.46 o 4 2 5 134.80 136.76 29.87 o 5 2 5 336.01 319.92 34.42 o 6 2 5 397.90 385.14 38.90 o 7 2 5 217.48 227.36 40.21 o 0 3 5 714.99 730.01 30.83 o 1 3 5 713.44 674.81 30.95 o 2 3 5 39.91 39.57 24.76 o 3 3 5 487.41 484.49 31.69 o 4 3 5 474.83 491.36 34.92 o 5 3 5 353.90 347.45 36.81 o 6 3 5 128.21 130.19 38.36 o 1 4 5 289.95 289.65 27.59 o 2 4 5 892.06 896.47 35.15 o 3 4 5 256.88 262.82 29.94 o 4 4 5 54.26 -7.65 32.10 o 5 4 5 124.50 107.33 34.83 o 6 4 5 382.18 379.56 42.41 o 0 5 5 922.65 849.51 36.49 o 1 5 5 141.00 131.66 28.65 o 2 5 5 9.69 -0.45 33.18 o 3 5 5 101.44 111.21 37.76 o 4 5 5 564.82 571.48 38.70 o 1 6 5 114.22 109.65 32.28 o 2 6 5 371.17 348.85 35.60 o 0 0 6 1265.56 1219.61 38.84 o 1 0 6 1445.28 1398.09 41.69 o 2 0 6 0.05 -2.67 28.54 o 3 0 6 800.71 778.13 40.92 o 4 0 6 856.40 907.66 45.67 o 5 0 6 913.00 961.01 52.76 o 6 0 6 0.15 -57.50 67.62 o 7 0 6 144.70 137.70 53.65 o 1 1 6 912.91 917.30 38.39 o 2 1 6 1504.87 1533.99 103.80 o 3 1 6 1023.87 1069.11 44.04 o 4 1 6 1.04 44.23 32.71 o 5 1 6 292.73 277.99 41.11 o 6 1 6 567.01 584.37 48.17 o 0 2 6 2190.03 2259.45 53.38 o 1 2 6 615.50 656.28 38.14 o 2 2 6 2.68 10.06 30.16 o 3 2 6 329.00 344.81 35.04 o 4 2 6 1303.81 1221.35 46.28 o 5 2 6 476.46 457.06 40.79 o 6 2 6 6.25 1.64 44.41 o 1 3 6 398.45 393.91 34.13 o 2 3 6 1510.90 1433.02 72.42 o 3 3 6 492.66 517.29 81.61 o 4 3 6 5.04 32.75 35.01 o 5 3 6 130.54 146.82 39.08 o 0 4 6 829.99 850.14 39.20 o 1 4 6 533.54 523.16 36.39 o 2 4 6 0.22 11.91 30.26 o 3 4 6 294.39 280.11 37.27 o 4 4 6 526.50 509.97 42.46 o 1 5 6 372.01 363.61 37.11 o 2 5 6 379.85 422.31 38.06 o 3 5 6 410.20 408.51 40.40 o 1 0 7 381.46 354.29 33.42 o 2 0 7 321.68 354.56 35.03 o 3 0 7 500.82 503.70 39.08 o 4 0 7 0.46 -36.10 37.10 o 5 0 7 108.54 121.70 42.95 o 0 1 7 496.38 548.23 36.72 o 1 1 7 615.25 623.00 37.76 o 2 1 7 0.05 -19.42 32.73 o 3 1 7 289.95 298.57 38.37 o 4 1 7 284.82 319.16 41.93 o 5 1 7 473.02 493.75 48.46 o 1 2 7 622.17 675.15 43.42 o 2 2 7 575.20 610.45 42.88 o 3 2 7 710.99 742.73 45.12 o 4 2 7 2.26 -26.82 37.24 o 5 2 7 190.90 172.96 42.73 o 0 3 7 526.54 549.14 43.43 o 1 3 7 605.19 624.94 45.35 o 2 3 7 0.73 -4.25 38.04 o 3 3 7 308.64 294.54 42.70 o 4 3 7 295.67 303.32 44.32 o 1 4 7 250.34 277.19 40.10 o 2 4 7 213.05 233.86 40.99 o 3 4 7 311.17 346.20 44.50 o 0 0 8 391.62 401.14 37.58 o 1 0 8 533.38 503.71 38.49 o 2 0 8 5.58 -43.95 61.19 o 3 0 8 420.68 381.93 41.06 o 4 0 8 260.17 233.90 42.59 o 1 1 8 420.08 399.25 38.83 o 2 1 8 281.70 297.25 38.65 o 3 1 8 322.82 327.00 41.33 o 4 1 8 21.24 14.39 40.66 o 0 2 8 185.31 226.10 39.69 o 1 2 8 249.12 262.63 39.55 o 2 2 8 9.88 13.13 38.30 o 3 2 8 202.15 203.98 42.27 o 1 3 8 200.75 195.27 46.15 o 2 3 8 141.68 177.91 45.04 o