#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015342.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_2015342_Fobs loop_ _publ_author_name 'Abdallah, Khaoulani Idrissi' 'Mohamed, Saadi' 'Mohamed, Rafiq' 'Abdelhalim, Guelzim' _publ_section_title ; Bis(ammonium) tris(hexaaquamagnesium) tetrakis(hydrogen phosphite) ; _journal_coeditor_code BC1091 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i43 _journal_page_last i45 _journal_volume 62 _journal_year 2006 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.349 _cell_angle_gamma 90.000 _cell_length_a 34.3640 _cell_length_b 7.0450 _cell_length_c 6.1736 _exptl_crystal_F_000 796.00 _reflns_d_resolution_high 0.7270 _[local]_cod_data_source_file bc1091Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hmg in C 2/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.42 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 6 0 0 4822.84 4881.25 196.79 o 8 0 0 17781.48 18245.81 514.72 o 10 0 0 4225.42 4443.06 171.53 o 12 0 0 67090.11 61813.32 5167.91 o 14 0 0 4008.97 4640.56 161.17 o 16 0 0 12.48 6.35 6.34 o 18 0 0 3494.50 3803.06 91.76 o 20 0 0 2795.74 2937.39 72.48 o 22 0 0 140.27 207.32 60.28 o 24 0 0 10078.94 11073.34 322.64 o 26 0 0 654.64 780.85 34.64 o 28 0 0 148.27 156.83 32.60 o 30 0 0 2067.92 1906.59 68.50 o 32 0 0 127.99 141.38 20.23 o 34 0 0 10.19 17.42 11.12 o 36 0 0 55.78 36.79 14.10 o 38 0 0 35.42 38.69 14.21 o 40 0 0 0.85 -0.03 12.08 o 42 0 0 0.40 1.68 15.16 o 44 0 0 305.88 337.54 30.78 o 46 0 0 65.73 27.16 27.23 o 5 1 0 2864.95 3104.20 90.81 o 7 1 0 447.44 544.84 13.80 o 9 1 0 24156.35 24878.47 491.38 o 11 1 0 286.97 286.55 10.33 o 13 1 0 10.67 8.88 3.36 o 15 1 0 655.83 930.35 20.72 o 17 1 0 3931.35 4019.57 75.39 o 19 1 0 186.00 191.48 10.05 o 21 1 0 1695.02 1951.16 40.13 o 23 1 0 15.02 13.48 5.94 o 25 1 0 2155.16 2229.63 53.15 o 27 1 0 1077.91 1156.72 32.42 o 29 1 0 591.89 652.42 23.61 o 31 1 0 96.29 84.36 9.78 o 33 1 0 1679.40 1729.16 46.20 o 35 1 0 22.34 11.69 8.61 o 37 1 0 182.92 165.64 18.32 o 39 1 0 379.97 364.20 20.32 o 41 1 0 556.79 619.55 27.37 o 43 1 0 63.28 59.42 13.05 o 45 1 0 77.75 104.03 15.39 o 47 1 0 278.51 204.96 41.09 o 0 2 0 7718.17 7298.71 243.80 o 2 2 0 206.35 210.92 10.41 o 4 2 0 1252.52 1287.95 29.72 o 6 2 0 8043.05 8394.54 136.71 o 8 2 0 3043.24 2925.75 54.06 o 10 2 0 349.25 371.28 9.51 o 12 2 0 6696.38 7199.01 118.70 o 14 2 0 679.94 716.57 15.53 o 16 2 0 214.10 203.79 8.66 o 18 2 0 2007.36 1957.19 40.20 o 20 2 0 3887.82 3941.52 75.43 o 22 2 0 191.22 196.51 9.69 o 24 2 0 996.93 985.53 28.16 o 26 2 0 733.02 669.51 26.30 o 28 2 0 174.55 192.29 12.90 o 30 2 0 43.73 33.92 8.08 o 32 2 0 1722.79 1823.74 48.00 o 34 2 0 5.28 1.15 7.43 o 36 2 0 128.30 110.71 13.01 o 38 2 0 37.60 35.47 10.73 o 40 2 0 3.87 0.17 9.90 o 42 2 0 1416.60 1513.15 46.12 o 44 2 0 789.97 842.93 37.41 o 1 3 0 18.47 25.08 4.92 o 3 3 0 107.84 99.61 10.36 o 5 3 0 104.29 129.55 5.38 o 7 3 0 24.21 43.40 5.16 o 9 3 0 5235.50 4657.09 81.25 o 11 3 0 737.10 697.44 15.49 o 13 3 0 237.50 212.78 7.92 o 15 3 0 7137.07 7333.91 132.06 o 17 3 0 185.95 181.97 7.87 o 19 3 0 755.42 731.10 17.05 o 21 3 0 240.39 246.45 11.07 o 23 3 0 1239.09 1186.63 28.27 o 25 3 0 1339.52 1382.97 49.44 o 27 3 0 1704.44 1699.35 71.10 o 29 3 0 852.24 864.38 27.84 o 31 3 0 31.17 22.70 8.71 o 33 3 0 1724.76 1821.33 73.22 o 35 3 0 443.64 409.10 21.02 o 37 3 0 252.70 230.90 24.81 o 39 3 0 1810.82 1886.72 52.88 o 41 3 0 1519.75 1631.92 53.97 o 43 3 0 41.90 30.66 16.08 o 0 4 0 51787.50 52088.75 1448.56 o 2 4 0 18.24 21.05 5.68 o 4 4 0 5.33 1.59 2.94 o 6 4 0 4410.05 4614.16 78.31 o 8 4 0 1806.50 1820.22 33.81 o 10 4 0 206.95 187.64 11.19 o 12 4 0 3813.35 3604.10 62.82 o 14 4 0 0.04 -1.03 3.77 o 16 4 0 33.44 19.29 4.52 o 18 4 0 104.55 93.03 6.73 o 20 4 0 1443.14 1372.17 31.56 o 22 4 0 127.49 120.80 9.05 o 24 4 0 4599.86 4791.78 104.18 o 26 4 0 5.46 -6.17 7.07 o 28 4 0 192.94 170.13 13.05 o 30 4 0 1182.12 1162.25 34.65 o 32 4 0 564.37 569.41 22.91 o 34 4 0 0.07 -9.42 9.42 o 36 4 0 6.58 -3.51 10.47 o 38 4 0 31.61 13.26 12.22 o 40 4 0 33.62 27.18 18.57 o 42 4 0 61.98 54.81 30.35 o 1 5 0 665.84 662.11 21.17 o 3 5 0 507.60 536.31 18.60 o 5 5 0 1738.59 1766.78 43.03 o 7 5 0 38.18 32.49 7.18 o 9 5 0 5570.65 5914.23 124.36 o 11 5 0 177.43 168.67 14.96 o 13 5 0 59.98 40.65 7.48 o 15 5 0 601.32 585.01 20.10 o 17 5 0 2622.06 2606.70 60.36 o 19 5 0 6.96 3.43 8.03 o 21 5 0 494.27 468.66 23.79 o 23 5 0 0.27 3.90 7.99 o 25 5 0 529.16 572.37 32.13 o 27 5 0 1755.50 1702.27 65.80 o 29 5 0 430.69 475.96 52.04 o 31 5 0 42.04 71.58 17.24 o 33 5 0 696.89 650.77 38.10 o 35 5 0 24.51 15.69 15.26 o 37 5 0 64.91 42.20 24.94 o 0 6 0 16722.42 17672.12 503.24 o 2 6 0 7.62 0.45 6.62 o 4 6 0 698.39 703.89 27.53 o 6 6 0 233.95 209.73 13.43 o 8 6 0 3213.68 3349.94 76.14 o 10 6 0 244.29 207.82 13.67 o 12 6 0 802.61 723.61 24.09 o 14 6 0 144.89 117.55 14.37 o 16 6 0 8.36 10.92 8.17 o 18 6 0 2168.10 2118.57 89.24 o 20 6 0 1200.79 1229.32 41.73 o 22 6 0 15.29 13.41 10.24 o 24 6 0 800.41 813.34 34.36 o 26 6 0 21.86 6.34 13.42 o 28 6 0 35.10 40.94 15.83 o 30 6 0 5.75 -14.14 14.14 o 32 6 0 111.56 102.97 29.93 o 34 6 0 0.17 -7.48 23.91 o 1 7 0 73.90 59.94 9.48 o 3 7 0 629.79 651.23 26.87 o 5 7 0 134.14 116.12 16.44 o 7 7 0 9.72 3.12 7.93 o 9 7 0 3185.84 3457.20 80.34 o 11 7 0 79.82 88.06 10.87 o 13 7 0 5.35 -7.70 8.31 o 15 7 0 1682.52 1812.80 48.22 o 17 7 0 448.87 463.81 26.20 o 19 7 0 36.75 41.00 12.15 o 21 7 0 221.88 251.27 19.20 o 23 7 0 35.34 38.17 15.65 o 25 7 0 241.08 292.66 22.20 o 27 7 0 223.09 246.35 45.63 o 29 7 0 325.64 378.40 46.56 o 0 8 0 1599.60 1737.81 67.86 o 2 8 0 2.76 -8.83 8.83 o 4 8 0 0.42 -0.48 8.99 o 6 8 0 593.07 639.90 25.92 o 8 8 0 215.70 221.98 16.46 o 10 8 0 2.10 -8.76 8.76 o 12 8 0 6.28 -2.05 9.47 o 14 8 0 72.57 70.16 12.43 o 16 8 0 26.84 33.02 13.05 o 18 8 0 5.98 -7.95 12.18 o 20 8 0 413.55 457.23 28.03 o 22 8 0 25.70 6.79 13.20 o 24 8 0 594.87 650.51 53.70 o 1 9 0 3.97 -9.33 10.87 o 3 9 0 133.76 136.85 15.84 o 5 9 0 39.69 26.70 12.44 o 7 9 0 0.44 1.15 10.76 o 9 9 0 118.82 116.09 15.54 o 11 9 0 81.31 79.85 14.71 o 13 9 0 0.06 1.45 15.97 o 15 9 0 19.92 -4.78 25.98 o 17 9 0 145.61 123.89 35.62 o -44 0 1 2.17 -18.71 25.64 o -42 0 1 32.96 28.20 22.31 o -40 0 1 359.36 385.42 40.81 o -38 0 1 859.00 875.39 42.14 o -36 0 1 71.79 75.79 14.68 o -34 0 1 522.00 480.02 30.38 o -32 0 1 319.65 293.36 23.39 o -30 0 1 307.78 369.27 24.32 o -28 0 1 11511.33 12055.64 351.67 o -26 0 1 122.83 145.04 14.52 o -24 0 1 810.94 788.29 33.14 o -22 0 1 2090.77 2010.69 81.98 o -20 0 1 1.85 6.51 5.27 o -18 0 1 4400.64 4736.48 137.43 o -16 0 1 1248.03 1404.16 53.63 o -14 0 1 474.18 378.67 14.53 o -12 0 1 1570.11 1951.54 48.69 o -10 0 1 1527.23 1677.13 41.90 o -8 0 1 2591.17 2343.33 69.17 o -6 0 1 18721.13 18201.24 1203.04 o -4 0 1 3034.89 3083.67 88.20 o 4 0 1 942.89 794.70 54.29 o 8 0 1 20280.29 22953.12 647.69 o 10 0 1 1699.14 1862.77 58.12 o 12 0 1 7237.09 7446.92 457.57 o 14 0 1 372.27 293.51 16.04 o 16 0 1 347.66 314.02 17.14 o 18 0 1 381.46 320.63 17.93 o 20 0 1 1759.32 1960.82 179.71 o 22 0 1 1808.33 1798.76 62.00 o 24 0 1 463.69 412.64 23.03 o 26 0 1 2946.60 2885.86 94.74 o 28 0 1 105.97 95.34 14.52 o 30 0 1 105.70 99.88 25.43 o 32 0 1 869.04 956.77 42.70 o 34 0 1 549.42 523.32 31.60 o 36 0 1 300.77 344.34 70.78 o 38 0 1 121.15 100.45 30.25 o 40 0 1 12.44 15.49 14.86 o 42 0 1 184.46 215.31 57.13 o 44 0 1 0.19 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1 1591.45 1728.98 42.07 o 23 1 1 9495.25 10007.32 206.85 o 25 1 1 161.12 149.43 11.17 o 27 1 1 1727.76 1722.56 44.15 o 29 1 1 15.59 16.86 7.49 o 31 1 1 257.06 257.26 15.57 o 33 1 1 4.36 -7.23 7.23 o 35 1 1 122.56 119.09 12.23 o 37 1 1 13.90 3.49 9.31 o 39 1 1 101.99 90.55 13.04 o 41 1 1 347.97 402.45 22.43 o 43 1 1 19.04 24.20 11.57 o 45 1 1 1.45 -0.45 13.47 o -44 2 1 293.97 304.66 24.95 o -42 2 1 142.50 137.63 18.39 o -40 2 1 415.45 451.04 27.30 o -38 2 1 1724.51 1858.71 59.29 o -36 2 1 551.28 533.51 26.41 o -34 2 1 361.86 368.37 18.73 o -32 2 1 1050.93 962.03 30.06 o -30 2 1 630.24 633.40 26.75 o -28 2 1 33.05 22.32 7.17 o -26 2 1 536.33 537.37 19.48 o -24 2 1 3815.16 3846.02 75.07 o -22 2 1 1699.15 1711.08 32.96 o -20 2 1 7520.88 7572.78 126.38 o -18 2 1 187.90 166.35 11.44 o -16 2 1 14822.56 15105.93 245.99 o -14 2 1 3844.01 3727.41 63.79 o -12 2 1 3488.57 3531.67 60.30 o -10 2 1 1667.28 1382.46 25.67 o -8 2 1 24514.09 24491.11 394.76 o -6 2 1 2064.64 1557.65 27.86 o -4 2 1 1819.92 1537.05 30.16 o -2 2 1 36333.27 35900.50 631.30 o 0 2 1 328.34 269.80 9.46 o 2 2 1 2082.80 1752.59 33.83 o 4 2 1 24340.96 22314.95 439.03 o 6 2 1 16224.24 16556.99 267.66 o 8 2 1 4576.45 3806.38 63.99 o 10 2 1 14241.89 14520.68 235.29 o 12 2 1 1324.92 1130.31 21.86 o 14 2 1 27451.01 28291.12 456.15 o 16 2 1 1901.62 1885.84 52.45 o 18 2 1 8289.97 8260.08 151.22 o 20 2 1 13.54 17.61 4.86 o 22 2 1 405.57 410.59 16.22 o 24 2 1 291.75 304.93 15.10 o 26 2 1 3115.40 2993.87 69.50 o 28 2 1 515.59 483.46 19.13 o 30 2 1 459.14 445.92 20.01 o 32 2 1 1095.62 1110.83 33.74 o 34 2 1 0.01 -0.74 13.20 o 36 2 1 409.19 434.76 21.86 o 38 2 1 1034.30 994.92 33.69 o 40 2 1 897.57 864.82 31.66 o 42 2 1 344.94 377.87 26.20 o 44 2 1 99.42 97.45 17.93 o -43 3 1 90.52 92.97 18.33 o -41 3 1 803.28 783.45 35.18 o -39 3 1 220.93 224.37 44.62 o -37 3 1 740.35 731.31 32.26 o -35 3 1 100.61 125.71 15.36 o -33 3 1 352.37 327.77 21.23 o -31 3 1 236.33 225.92 17.21 o -29 3 1 2837.82 3027.12 99.25 o -27 3 1 703.27 631.86 23.30 o -25 3 1 223.07 226.45 15.23 o -23 3 1 964.68 952.55 24.16 o -21 3 1 1631.31 1536.93 30.63 o -19 3 1 134.64 116.57 6.96 o -17 3 1 30.61 24.92 4.67 o -15 3 1 136.45 149.90 7.23 o -13 3 1 4016.99 4183.61 71.62 o -11 3 1 795.92 840.98 17.87 o -9 3 1 4711.42 5320.88 89.24 o -7 3 1 4989.69 4990.34 83.57 o -5 3 1 167.35 147.93 9.04 o -3 3 1 802.68 798.45 18.29 o -1 3 1 3658.33 4383.67 80.98 o 1 3 1 350.05 365.77 10.90 o 3 3 1 0.53 12.17 3.82 o 5 3 1 4186.48 4335.38 89.32 o 7 3 1 1235.90 1268.90 36.30 o 9 3 1 1974.10 2147.70 38.38 o 11 3 1 5574.46 5845.92 97.80 o 13 3 1 8915.88 9584.88 157.97 o 15 3 1 149.63 139.19 6.91 o 17 3 1 1100.78 1140.42 23.37 o 19 3 1 36.00 20.33 5.53 o 21 3 1 357.87 364.50 13.45 o 23 3 1 6397.39 6992.42 148.31 o 25 3 1 726.69 741.37 24.53 o 27 3 1 1452.84 1473.01 39.89 o 29 3 1 58.42 33.90 8.70 o 31 3 1 1614.91 1641.24 44.59 o 33 3 1 1.62 6.19 8.32 o 35 3 1 593.56 567.74 24.40 o 37 3 1 154.19 136.31 27.60 o 39 3 1 94.33 93.82 12.85 o 41 3 1 751.54 813.30 31.41 o 43 3 1 277.98 328.42 46.33 o -42 4 1 63.53 35.92 24.25 o -40 4 1 27.55 30.60 19.00 o -38 4 1 864.48 926.77 38.14 o -36 4 1 96.72 98.12 16.84 o -34 4 1 364.17 373.43 29.73 o -32 4 1 8.17 2.58 10.14 o -30 4 1 437.83 424.19 49.33 o -28 4 1 2419.94 2431.47 84.61 o -26 4 1 185.14 181.44 11.19 o -24 4 1 406.77 362.84 14.49 o -22 4 1 1331.65 1315.49 53.27 o -20 4 1 457.25 412.04 12.97 o -18 4 1 333.77 291.09 10.86 o -16 4 1 186.23 175.59 10.11 o -14 4 1 523.64 454.99 15.27 o -12 4 1 280.61 291.70 15.67 o -10 4 1 0.58 4.64 4.14 o -8 4 1 1087.12 1167.99 26.34 o -6 4 1 1229.53 1195.56 26.55 o -4 4 1 2191.06 2115.13 42.66 o -2 4 1 1859.92 1983.46 44.53 o 0 4 1 60.41 58.00 5.56 o 2 4 1 1601.33 1860.51 73.56 o 4 4 1 1288.07 1264.83 27.80 o 6 4 1 3194.51 3389.37 65.09 o 8 4 1 1058.07 986.09 23.08 o 10 4 1 0.03 -3.97 3.97 o 12 4 1 1104.07 1066.34 24.84 o 14 4 1 2576.43 2513.18 69.81 o 16 4 1 115.13 102.17 7.66 o 18 4 1 1945.56 2083.60 53.95 o 20 4 1 21.01 6.40 6.30 o 22 4 1 918.75 913.21 27.14 o 24 4 1 225.17 215.68 16.07 o 26 4 1 0.33 -6.44 8.44 o 28 4 1 35.36 39.70 10.38 o 30 4 1 47.29 44.46 13.26 o 32 4 1 900.64 972.22 36.87 o 34 4 1 442.42 465.11 26.98 o 36 4 1 279.34 265.44 25.88 o 38 4 1 52.43 37.76 13.04 o 40 4 1 53.50 38.46 25.48 o 42 4 1 166.33 180.09 26.89 o -39 5 1 11.42 7.00 23.35 o -37 5 1 358.54 422.33 48.64 o -35 5 1 1.26 -19.06 19.06 o -33 5 1 1.87 19.68 19.96 o -31 5 1 592.24 593.83 52.11 o -29 5 1 2051.10 2179.78 115.44 o -27 5 1 4.58 5.27 17.18 o -25 5 1 636.44 689.40 34.70 o -23 5 1 510.50 529.47 23.66 o -21 5 1 1557.96 1554.14 47.10 o -19 5 1 159.37 159.83 14.15 o -17 5 1 1766.05 1745.20 43.51 o -15 5 1 1370.33 1320.08 39.56 o -13 5 1 1028.99 965.18 27.65 o -11 5 1 249.21 245.13 13.37 o -9 5 1 1791.59 1788.50 43.76 o -7 5 1 116.19 104.99 9.59 o -5 5 1 4561.86 4975.52 105.99 o -3 5 1 2.15 0.87 5.74 o -1 5 1 11708.66 11993.48 242.85 o 1 5 1 446.76 447.25 17.06 o 3 5 1 10823.80 11552.51 234.26 o 5 5 1 900.40 914.12 28.90 o 7 5 1 659.10 676.73 21.69 o 9 5 1 39.65 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