#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/18/2211837.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_2211837_Fobs loop_ _publ_author_name 'Liu, Bo' 'Feng, Li' 'Zhou, Shi' 'Li, Chuan-Bi' 'Zhou, Wei' _publ_section_title ; Poly[diammonium diaquahexahydroxyoctadecaoxodisodiohexamolybdonickelate(II)] ; _journal_coeditor_code HB2232 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i14 _journal_page_last i15 _journal_volume 63 _journal_year 2007 _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 116.223 _cell_angle_gamma 90.000 _cell_length_a 11.7792 _cell_length_b 10.9348 _cell_length_c 11.7792 _exptl_crystal_F_000 1134.00 _reflns_d_resolution_high 0.8101 _[local]_cod_data_source_file hb2232Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 496.60 _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 38503.06 37273.55 527.25 o 2 0 0 33367.91 30465.26 1976.50 o 3 0 0 2899.12 2685.83 238.55 o 4 0 0 10395.62 8709.81 718.34 o 5 0 0 1110.29 1216.79 241.93 o 6 0 0 76810.01 77077.41 3379.31 o 7 0 0 83623.06 87657.11 5910.39 o 8 0 0 137.48 -527.25 527.25 o 9 0 0 3852.04 4972.54 981.01 o 10 0 0 1492.17 1591.86 797.16 o 11 0 0 2447.53 2155.99 892.50 o 12 0 0 7649.88 3632.29 1025.00 o 1 1 0 20.88 78.65 44.88 o 2 1 0 611.93 826.65 134.64 o 3 1 0 140.92 48.74 144.46 o 4 1 0 1937.56 2086.34 153.85 o 5 1 0 406.22 519.53 134.16 o 6 1 0 1779.38 2145.98 204.45 o 7 1 0 1353.55 1682.65 316.77 o 8 1 0 159.32 723.23 427.47 o 9 1 0 1179.13 1353.16 514.12 o 10 1 0 1607.93 1532.35 546.01 o 11 1 0 20.56 257.79 478.57 o 12 1 0 818.10 515.21 542.80 o 13 1 0 930.73 18.65 558.55 o 0 2 0 7459.49 8081.40 381.91 o 1 2 0 34027.35 31472.04 352.58 o 2 2 0 2986.03 2849.49 157.83 o 3 2 0 246611.47 220299.88 3014.69 o 4 2 0 28943.24 28129.25 570.71 o 5 2 0 8052.48 7736.49 391.32 o 6 2 0 4609.63 4720.16 391.27 o 7 2 0 5842.06 6799.36 477.35 o 8 2 0 3092.49 3750.88 564.91 o 9 2 0 19580.15 20077.44 1019.94 o 10 2 0 19893.47 21526.38 1107.98 o 11 2 0 166.69 -38.02 471.73 o 12 2 0 1229.99 656.70 537.30 o 1 3 0 1609.96 1357.96 150.47 o 2 3 0 1001.56 1032.93 143.95 o 3 3 0 970.25 1174.39 125.56 o 4 3 0 1.06 65.33 171.64 o 5 3 0 452.14 412.06 219.97 o 6 3 0 602.35 838.83 273.35 o 7 3 0 2322.22 2510.12 388.80 o 8 3 0 0.00 177.19 328.36 o 9 3 0 1364.78 2216.48 426.79 o 10 3 0 472.73 476.19 472.85 o 11 3 0 24.06 -373.43 438.79 o 12 3 0 235.16 277.04 529.56 o 0 4 0 108753.31 89177.41 4905.06 o 1 4 0 8790.96 8935.31 294.08 o 2 4 0 6171.28 6083.94 220.96 o 3 4 0 3087.07 3084.18 187.87 o 4 4 0 12084.25 12110.95 360.46 o 5 4 0 1147.45 1400.85 231.16 o 6 4 0 63709.16 61498.83 1485.28 o 7 4 0 13163.04 13510.54 613.71 o 8 4 0 3565.28 3972.20 494.05 o 9 4 0 806.81 959.93 382.63 o 10 4 0 350.94 620.89 496.58 o 11 4 0 1592.00 1407.69 571.22 o 12 4 0 1870.33 1106.38 576.88 o 1 5 0 252.67 204.39 139.62 o 2 5 0 23.40 -52.53 118.45 o 3 5 0 335.05 297.49 131.06 o 4 5 0 2550.78 2738.06 246.06 o 5 5 0 522.56 630.92 215.15 o 6 5 0 1614.33 1847.90 294.54 o 7 5 0 103.38 173.92 253.41 o 8 5 0 44.82 28.53 261.27 o 9 5 0 107.74 -154.69 259.50 o 10 5 0 1237.32 1458.38 359.46 o 11 5 0 66.17 40.52 361.58 o 12 5 0 406.86 194.51 755.91 o 0 6 0 5510.81 5564.32 450.38 o 1 6 0 6820.29 7358.16 349.29 o 2 6 0 69.13 244.40 147.39 o 3 6 0 73496.23 69872.47 884.72 o 4 6 0 18902.08 18329.16 618.29 o 5 6 0 3352.51 3644.58 412.21 o 6 6 0 1067.33 1357.09 359.53 o 7 6 0 3872.56 4466.53 491.57 o 8 6 0 1733.22 1833.51 411.09 o 9 6 0 10540.75 11391.63 780.94 o 10 6 0 9856.32 9828.36 3682.69 o 11 6 0 0.32 -132.06 426.90 o 1 7 0 20.39 -132.26 189.24 o 2 7 0 579.16 469.97 221.66 o 3 7 0 593.21 674.28 275.54 o 4 7 0 859.98 916.74 311.78 o 5 7 0 5.34 405.36 302.36 o 6 7 0 93.22 124.61 312.83 o 7 7 0 1500.83 1850.17 414.36 o 8 7 0 280.73 406.57 351.61 o 9 7 0 938.09 1090.81 408.37 o 10 7 0 15.86 285.09 375.31 o 11 7 0 36.63 326.46 496.55 o 0 8 0 39986.91 39062.45 1158.34 o 1 8 0 3601.28 4309.54 385.42 o 2 8 0 3305.86 3701.02 374.32 o 3 8 0 1310.71 1493.81 296.66 o 4 8 0 4322.17 3843.91 568.72 o 5 8 0 978.12 1073.37 445.43 o 6 8 0 17990.42 20066.94 1499.25 o 7 8 0 8907.93 10118.04 828.00 o 8 8 0 135.04 57.12 376.87 o 9 8 0 198.97 168.23 355.44 o 10 8 0 206.04 -68.36 392.19 o 1 9 0 3611.00 3725.61 392.03 o 2 9 0 1.35 -63.52 250.98 o 3 9 0 2.83 -151.81 306.71 o 4 9 0 254.95 325.56 431.56 o 5 9 0 264.81 128.40 417.59 o 6 9 0 843.58 1152.82 509.52 o 7 9 0 61.87 251.96 462.98 o 8 9 0 471.12 543.80 518.96 o 9 9 0 12.05 -22.66 491.18 o 0 10 0 1689.05 2494.29 581.89 o 1 10 0 855.46 1011.73 321.24 o 2 10 0 34.91 234.99 279.32 o 3 10 0 13762.16 15048.40 920.90 o 4 10 0 3181.26 3814.69 1261.57 o 5 10 0 85.64 37.59 438.18 o 6 10 0 0.57 191.67 459.01 o 7 10 0 151.44 403.00 467.73 o 8 10 0 479.91 661.50 519.20 o 1 11 0 6.28 -210.16 262.30 o 2 11 0 1557.95 1702.18 428.55 o 3 11 0 272.34 183.27 452.80 o 4 11 0 1129.05 1402.41 565.67 o 5 11 0 158.21 267.24 471.05 o 6 11 0 22.27 105.73 471.82 o 7 11 0 103.92 681.97 527.77 o 0 12 0 5649.46 5625.19 1799.34 o 1 12 0 77.72 -30.15 350.94 o 2 12 0 713.35 958.51 421.35 o 3 12 0 151.65 285.48 601.01 o 4 12 0 24.93 -98.27 448.25 o 5 12 0 594.79 736.08 537.73 o 1 13 0 1072.97 1036.18 440.72 o 2 13 0 52.07 117.08 381.22 o 3 13 0 0.51 224.29 475.76 o -13 1 1 2390.67 2235.28 700.59 o -12 1 1 249.66 108.92 497.65 o -11 1 1 103.98 -114.32 438.04 o -10 1 1 4108.98 3951.93 640.23 o -9 1 1 385.64 249.68 429.56 o -8 1 1 7.10 -163.07 254.53 o -7 1 1 18247.47 18784.99 643.48 o -6 1 1 1227.36 1400.28 188.44 o -5 1 1 6499.32 6147.60 307.37 o -4 1 1 2593.72 1947.30 164.32 o -3 1 1 3641.37 3375.85 378.12 o -2 1 1 13000.69 10624.15 1447.90 o -1 1 1 27685.77 27001.68 646.09 o 0 1 1 37166.63 35352.64 2238.76 o 1 1 1 6348.67 6299.95 349.68 o 2 1 1 597.34 783.59 159.88 o 3 1 1 5317.78 4752.35 236.27 o 4 1 1 652.85 778.32 129.66 o 5 1 1 2.81 -120.17 120.17 o 6 1 1 21118.51 21304.47 1304.43 o 7 1 1 1594.70 1751.31 341.88 o 8 1 1 2013.19 2154.92 538.74 o 9 1 1 4762.65 3928.44 656.72 o 10 1 1 80.25 -320.52 428.71 o 11 1 1 831.54 722.33 548.09 o 12 1 1 2518.49 2303.29 695.28 o -13 2 1 0.30 -220.10 475.73 o -12 2 1 213.89 117.54 485.11 o -11 2 1 272.11 208.31 459.48 o -10 2 1 73.37 59.16 417.83 o -9 2 1 4.53 43.32 310.35 o -8 2 1 187.01 40.20 277.50 o -7 2 1 2.15 92.61 288.47 o -6 2 1 0.22 -37.69 128.30 o -5 2 1 503.56 369.68 135.56 o -4 2 1 5882.90 6273.71 224.85 o -3 2 1 83.32 49.42 95.34 o -2 2 1 876.18 937.94 130.78 o -1 2 1 2476.44 2543.31 173.61 o 0 2 1 1192.66 1192.34 114.14 o 1 2 1 256.86 292.44 122.60 o 2 2 1 701.85 821.41 167.40 o 3 2 1 1824.66 2344.08 278.39 o 4 2 1 110.70 -63.85 167.14 o 5 2 1 26.64 -81.86 191.28 o 6 2 1 962.20 1012.61 283.43 o 7 2 1 10.08 197.50 283.55 o 8 2 1 7.63 -265.31 386.83 o 9 2 1 61.36 -362.71 409.73 o 10 2 1 15.88 511.57 501.90 o 11 2 1 110.73 179.27 505.61 o 12 2 1 40.43 136.60 520.81 o -13 3 1 771.27 752.04 588.98 o -12 3 1 83.38 46.02 477.10 o -11 3 1 111.81 -240.53 447.77 o -10 3 1 8451.50 6536.98 1019.94 o -9 3 1 364.86 521.14 337.90 o -8 3 1 1125.05 1521.67 370.61 o -7 3 1 3451.84 3264.81 518.08 o -6 3 1 348.79 302.24 230.51 o -5 3 1 42.55 -75.95 113.54 o -4 3 1 45132.16 40177.12 1037.04 o -3 3 1 8404.79 8611.29 230.86 o -2 3 1 10441.35 8966.00 323.61 o -1 3 1 1443.72 1553.82 165.10 o 0 3 1 7710.66 7821.65 255.57 o 1 3 1 6337.82 5857.03 221.95 o 2 3 1 7683.94 7713.29 270.42 o 3 3 1 50303.07 46164.28 705.13 o 4 3 1 109.07 246.51 196.24 o 5 3 1 1960.48 1944.21 301.69 o 6 3 1 3703.11 4825.97 486.18 o 7 3 1 1.07 -190.31 288.97 o 8 3 1 3.30 2.99 319.28 o 9 3 1 9017.05 9180.30 788.92 o 10 3 1 699.18 1025.77 528.00 o 11 3 1 861.99 919.88 562.79 o 12 3 1 991.01 1125.78 623.15 o -12 4 1 45.77 -67.76 472.70 o -11 4 1 55.11 -190.36 325.90 o -10 4 1 1.63 -63.43 259.48 o -9 4 1 116.56 110.17 245.66 o -8 4 1 114.52 7.51 252.65 o -7 4 1 157.18 141.54 234.99 o -6 4 1 1043.86 1397.06 246.28 o -5 4 1 86.50 99.89 126.93 o -4 4 1 3905.72 3789.86 280.54 o -3 4 1 208.92 163.84 100.49 o -2 4 1 487.39 452.84 108.58 o -1 4 1 1174.89 1237.87 161.72 o 0 4 1 1332.90 1524.36 177.86 o 1 4 1 180.23 201.50 112.34 o 2 4 1 554.19 607.44 124.23 o 3 4 1 9024.50 9098.99 289.49 o 4 4 1 416.66 535.36 220.78 o 5 4 1 376.88 155.16 242.02 o 6 4 1 640.79 735.94 312.10 o 7 4 1 111.10 309.59 325.85 o 8 4 1 1309.03 1447.24 395.73 o 9 4 1 346.02 490.30 457.38 o 10 4 1 248.25 78.22 457.54 o 11 4 1 62.12 90.42 498.42 o -12 5 1 290.22 421.25 760.28 o 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