#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:41:46 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180800 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/31/2013134.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_2013134_Fobs loop_ _publ_author_name 'Schlueter, John A.' 'Geiser, Urs' 'Manson, Jamie L.' _publ_section_title ; Tetraaquabis(carbamoyldicyanomethanido-\kN)manganese(II) dihydrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m1 _journal_page_last m3 _journal_volume 59 _journal_year 2003 _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 108.777 _cell_angle_gamma 90.000 _cell_length_a 9.5234 _cell_length_b 7.4343 _cell_length_c 12.1939 _exptl_crystal_F_000 390.00 _reflns_d_resolution_high 0.7502 _cod_data_source_file fg1671Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FG1671 redone by GF with a 50/50 H-atom disorder' _shelx_refln_list_code 4 _shelx_f_calc_maximum 156.53 _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 2 0 0 8008.03 8575.75 198.18 o 4 0 0 2804.34 2689.35 43.17 o 6 0 0 651.35 659.84 10.98 o 8 0 0 79.28 74.80 1.94 o 10 0 0 318.48 321.59 8.57 o 1 1 0 1395.14 1349.28 13.82 o 2 1 0 278.01 266.50 3.63 o 3 1 0 85.85 72.92 0.94 o 4 1 0 205.76 187.71 2.34 o 5 1 0 86.01 77.74 1.03 o 6 1 0 65.59 64.80 0.96 o 7 1 0 1129.52 1172.78 13.44 o 8 1 0 4.40 5.29 0.60 o 9 1 0 4.20 8.08 1.28 o 10 1 0 29.79 31.89 1.99 o 11 1 0 202.87 209.96 6.95 o 0 2 0 2162.10 2156.96 34.70 o 1 2 0 6.41 3.59 0.25 o 2 2 0 2905.74 2983.55 30.07 o 3 2 0 372.86 363.78 4.31 o 4 2 0 395.47 383.29 4.57 o 5 2 0 131.01 135.04 1.98 o 6 2 0 542.59 547.70 7.54 o 7 2 0 5.05 5.00 0.42 o 8 2 0 155.42 148.75 2.57 o 9 2 0 97.15 103.33 3.69 o 10 2 0 350.15 361.59 8.60 o 11 2 0 2.95 4.35 1.23 o 1 3 0 1214.25 1170.96 22.99 o 2 3 0 2112.55 2159.07 34.23 o 3 3 0 2965.28 2894.45 29.13 o 4 3 0 112.32 114.42 1.61 o 5 3 0 791.31 792.44 10.64 o 6 3 0 105.48 107.38 1.93 o 7 3 0 736.19 719.64 9.88 o 8 3 0 285.19 283.95 4.38 o 9 3 0 63.47 65.09 1.59 o 10 3 0 26.42 26.01 1.32 o 11 3 0 136.07 136.11 4.75 o 0 4 0 3499.39 3443.48 84.18 o 1 4 0 172.95 179.96 2.35 o 2 4 0 1556.54 1523.44 17.49 o 3 4 0 409.17 408.21 4.37 o 4 4 0 2652.17 2674.70 30.21 o 5 4 0 8.43 10.48 0.60 o 6 4 0 325.20 317.98 5.24 o 7 4 0 6.57 6.41 0.54 o 8 4 0 27.20 27.46 1.01 o 9 4 0 38.68 38.30 1.52 o 10 4 0 108.09 119.13 4.35 o 1 5 0 149.32 151.12 2.10 o 2 5 0 90.02 92.81 1.44 o 3 5 0 728.63 727.27 10.05 o 4 5 0 35.99 40.12 1.06 o 5 5 0 66.01 68.05 2.79 o 6 5 0 0.58 0.60 0.35 o 7 5 0 76.80 71.60 2.07 o 8 5 0 31.40 29.98 1.36 o 9 5 0 73.35 71.73 2.23 o 10 5 0 12.72 14.13 1.14 o 0 6 0 139.85 140.07 2.90 o 1 6 0 366.79 363.89 4.59 o 2 6 0 6.84 6.12 0.71 o 3 6 0 2.06 1.03 0.52 o 4 6 0 337.00 335.77 7.26 o 5 6 0 3.47 4.51 0.65 o 6 6 0 221.24 193.77 4.17 o 7 6 0 0.60 0.68 0.50 o 8 6 0 100.19 95.81 2.71 o 9 6 0 32.68 33.24 2.21 o 1 7 0 478.51 472.75 6.89 o 2 7 0 42.05 41.37 1.48 o 3 7 0 509.78 489.44 8.86 o 4 7 0 3.92 4.75 0.68 o 5 7 0 200.61 201.20 4.36 o 6 7 0 21.68 21.04 1.17 o 7 7 0 167.36 179.27 6.09 o 0 8 0 184.74 203.19 6.06 o 1 8 0 25.98 29.84 1.27 o 2 8 0 171.33 175.39 4.04 o 3 8 0 4.16 3.67 0.69 o 4 8 0 81.30 89.70 2.54 o 5 8 0 0.99 0.00 0.59 o 6 8 0 54.92 59.56 2.09 o 1 9 0 126.10 138.99 4.77 o 2 9 0 25.50 31.03 2.06 o 3 9 0 43.56 40.32 2.35 o 4 9 0 2.87 3.61 0.72 o -11 0 1 0.75 0.00 0.89 o -9 0 1 218.02 224.59 6.09 o -7 0 1 1088.98 1112.79 18.30 o -5 0 1 3671.34 3719.32 85.56 o -3 0 1 195.30 190.01 3.31 o -1 0 1 859.98 881.59 20.67 o 1 0 1 905.32 868.91 11.42 o 5 0 1 4058.03 4281.16 88.67 o 7 0 1 562.34 587.47 9.76 o 9 0 1 44.52 40.91 2.13 o 11 0 1 212.79 216.13 6.57 o -12 1 1 58.14 60.47 2.16 o -11 1 1 13.59 17.18 1.79 o -10 1 1 199.85 206.40 4.20 o -9 1 1 6.13 7.57 0.71 o -8 1 1 378.05 381.25 5.51 o -7 1 1 727.65 748.88 7.05 o -6 1 1 1359.07 1385.71 12.74 o -5 1 1 1235.90 1343.61 12.30 o -4 1 1 736.91 766.59 7.73 o -3 1 1 3.06 4.33 0.20 o -2 1 1 3514.20 3516.55 35.52 o -1 1 1 370.68 362.22 3.77 o 0 1 1 3681.60 3701.10 74.82 o 1 1 1 1851.00 1854.98 23.98 o 2 1 1 626.06 574.04 6.58 o 3 1 1 589.91 539.22 5.57 o 4 1 1 698.08 667.35 6.88 o 5 1 1 0.01 0.42 0.16 o 6 1 1 1155.33 1112.12 12.70 o 7 1 1 47.74 48.56 1.15 o 8 1 1 144.87 145.89 3.07 o 9 1 1 20.55 21.64 1.65 o 10 1 1 50.15 53.00 2.55 o 11 1 1 63.81 66.78 2.24 o -11 2 1 94.11 103.47 3.79 o -10 2 1 13.74 12.62 0.97 o -9 2 1 323.27 334.37 5.06 o -8 2 1 0.11 1.14 1.28 o -7 2 1 147.57 149.89 2.49 o -6 2 1 54.16 52.52 0.84 o -5 2 1 454.62 450.41 7.73 o -4 2 1 190.20 207.36 2.60 o -3 2 1 621.41 674.26 11.34 o -2 2 1 1558.92 1571.08 15.88 o -1 2 1 75.97 68.07 0.94 o 0 2 1 32.52 30.09 0.57 o 1 2 1 4148.05 4019.38 77.28 o 2 2 1 765.18 792.13 9.37 o 3 2 1 1254.12 1261.97 14.41 o 4 2 1 222.55 253.46 2.51 o 5 2 1 2648.67 2654.45 29.76 o 6 2 1 10.08 9.93 0.57 o 7 2 1 124.08 126.40 2.22 o 8 2 1 0.57 0.58 0.43 o 9 2 1 24.02 23.10 1.16 o 10 2 1 0.42 0.44 0.91 o 11 2 1 92.76 102.52 2.85 o -11 3 1 32.96 33.71 2.23 o -10 3 1 239.75 241.96 6.99 o -9 3 1 769.47 767.68 10.66 o -8 3 1 217.21 225.00 3.60 o -7 3 1 96.98 98.09 1.87 o -6 3 1 779.93 762.96 10.33 o -5 3 1 9.76 12.76 0.55 o -4 3 1 980.72 962.50 9.87 o -3 3 1 51.68 70.93 0.95 o -2 3 1 1598.74 1519.77 23.21 o -1 3 1 1861.05 1962.66 42.60 o 0 3 1 1121.33 1121.07 16.91 o 1 3 1 154.07 116.29 2.02 o 2 3 1 2627.35 2517.05 25.38 o 3 3 1 102.95 111.90 1.55 o 4 3 1 215.00 212.33 3.20 o 5 3 1 215.66 226.64 4.19 o 6 3 1 208.41 206.77 3.26 o 7 3 1 401.13 391.20 5.71 o 8 3 1 84.68 86.32 1.83 o 9 3 1 38.26 34.51 1.83 o 10 3 1 46.52 47.59 1.75 o 11 3 1 1.29 1.31 1.12 o -11 4 1 108.88 107.26 4.18 o -10 4 1 0.76 1.56 0.69 o -9 4 1 113.11 110.45 3.45 o -8 4 1 2.84 3.83 1.19 o -7 4 1 7.49 7.22 0.61 o -6 4 1 26.26 25.79 0.96 o -5 4 1 1971.60 1844.84 24.13 o -4 4 1 4.94 5.68 0.36 o -3 4 1 1516.12 1499.80 15.25 o -2 4 1 14.91 11.43 0.55 o -1 4 1 1649.55 1711.82 19.61 o 0 4 1 366.09 415.33 5.00 o 1 4 1 1249.01 1242.23 14.31 o 2 4 1 160.57 163.93 2.16 o 3 4 1 47.38 41.15 1.12 o 4 4 1 49.90 50.81 1.38 o 5 4 1 293.51 278.47 4.18 o 6 4 1 35.43 35.22 1.03 o 7 4 1 181.04 182.56 3.08 o 8 4 1 61.02 63.84 1.56 o 9 4 1 475.28 472.84 7.02 o 10 4 1 6.17 7.25 1.25 o -10 5 1 11.56 12.93 1.08 o -9 5 1 0.27 1.80 0.62 o -8 5 1 17.13 18.55 2.41 o -7 5 1 123.90 125.39 3.00 o -6 5 1 75.83 72.77 3.25 o -5 5 1 54.45 44.05 1.58 o -4 5 1 260.26 267.92 4.07 o -3 5 1 8.81 9.74 0.54 o -2 5 1 430.65 438.90 5.36 o -1 5 1 20.81 18.76 0.56 o 0 5 1 17.58 18.44 0.55 o 1 5 1 717.89 727.15 8.59 o 2 5 1 1021.53 1041.49 14.14 o 3 5 1 14.87 13.53 0.80 o 4 5 1 94.55 85.95 1.72 o 5 5 1 0.93 1.71 0.79 o 6 5 1 319.72 310.14 4.75 o 7 5 1 2.26 1.71 0.45 o 8 5 1 320.36 314.89 6.24 o 9 5 1 12.24 10.66 1.26 o -9 6 1 247.33 250.14 9.09 o -8 6 1 3.10 2.36 0.91 o -7 6 1 3.33 3.04 0.60 o -6 6 1 5.90 6.57 0.70 o -5 6 1 375.05 353.50 6.65 o -4 6 1 76.36 79.84 2.39 o -3 6 1 225.12 209.66 3.37 o -2 6 1 65.91 61.94 1.36 o -1 6 1 906.68 883.15 10.45 o 0 6 1 32.74 32.03 0.79 o 1 6 1 495.09 491.50 7.04 o 2 6 1 53.61 51.63 1.23 o 3 6 1 76.93 81.28 2.13 o 4 6 1 86.69 81.85 2.21 o 5 6 1 53.98 60.40 1.80 o 6 6 1 1.17 0.82 0.41 o 7 6 1 3.06 3.69 1.62 o 8 6 1 7.59 7.92 1.18 o 9 6 1 124.59 126.87 4.77 o -8 7 1 190.51 193.55 4.50 o -7 7 1 8.78 7.54 0.87 o -6 7 1 84.45 82.50 2.39 o -5 7 1 63.62 57.27 1.86 o -4 7 1 60.55 64.28 1.93 o -3 7 1 0.08 0.00 0.43 o -2 7 1 327.10 325.96 4.99 o -1 7 1 174.86 168.41 2.89 o 0 7 1 48.31 49.52 1.25 o 1 7 1 95.72 98.24 1.95 o 2 7 1 677.72 677.13 12.84 o 3 7 1 132.91 130.33 3.08 o 4 7 1 100.82 96.41 2.55 o 5 7 1 8.85 8.78 1.59 o 6 7 1 130.52 127.95 3.24 o 7 7 1 14.53 13.23 1.07 o -6 8 1 0.90 0.38 1.00 o -5 8 1 184.89 183.41 4.20 o -4 8 1 0.05 0.00 0.50 o -3 8 1 101.35 109.10 2.77 o -2 8 1 45.36 53.06 2.50 o -1 8 1 371.66 372.94 7.07 o 0 8 1 22.81 20.63 1.06 o 1 8 1 85.15 88.91 2.38 o 2 8 1 0.11 0.10 0.67 o 3 8 1 68.18 67.55 2.43 o 4 8 1 6.71 6.70 0.83 o 5 8 1 151.20 150.55 3.83 o 6 8 1 19.72 23.66 1.98 o -5 9 1 14.38 16.87 1.87 o -4 9 1 10.49 9.61 0.96 o -3 9 1 43.72 46.46 2.47 o -2 9 1 86.88 81.83 3.38 o -1 9 1 33.57 37.94 2.18 o 0 9 1 3.91 3.84 0.93 o 1 9 1 6.80 8.70 1.19 o 2 9 1 88.26 87.88 3.62 o 3 9 1 24.15 25.41 2.74 o 4 9 1 28.40 35.90 2.32 o -12 0 2 57.36 55.46 2.89 o -8 0 2 419.39 439.02 6.28 o -6 0 2 1634.87 1720.80 28.16 o -4 0 2 4916.88 4786.67 109.99 o -2 0 2 2040.90 1849.96 42.75 o 0 0 2 1777.02 1661.43 21.60 o 2 0 2 5160.88 5318.61 144.92 o 4 0 2 1009.31 945.23 20.92 o 6 0 2 311.04 308.97 5.40 o 8 0 2 47.03 48.31 2.23 o 10 0 2 9.00 9.00 1.34 o -12 1 2 35.46 39.57 2.43 o -11 1 2 70.23 78.02 3.19 o -10 1 2 67.91 69.00 1.97 o -9 1 2 291.62 298.55 4.54 o -8 1 2 41.24 39.24 1.17 o -7 1 2 554.68 553.41 6.39 o -6 1 2 153.35 174.15 2.05 o -5 1 2 57.89 50.77 0.86 o -4 1 2 1671.88 1860.42 20.86 o -3 1 2 6761.37 6740.72 108.77 o -2 1 2 440.73 448.68 4.66 o -1 1 2 682.30 675.24 7.82 o 0 1 2 1899.92 1969.22 19.98 o 1 1 2 4175.94 4359.29 68.64 o 2 1 2 683.23 631.33 7.22 o 3 1 2 1176.31 1212.05 18.05 o 4 1 2 654.55 666.19 6.88 o 5 1 2 1137.60 1139.69 12.97 o 6 1 2 282.74 279.95 4.10 o 7 1 2 696.53 708.61 11.73 o 8 1 2 168.17 163.02 2.78 o 9 1 2 15.71 14.51 1.36 o 10 1 2 10.27 10.17 1.24 o 11 1 2 254.04 250.24 7.41 o -11 2 2 0.14 0.00 0.86 o -10 2 2 186.39 186.60 5.67 o -9 2 2 23.28 25.48 0.96 o -8 2 2 56.91 57.48 1.35 o -7 2 2 199.44 201.17 2.71 o -6 2 2 145.43 149.13 2.06 o -5 2 2 31.91 31.20 0.66 o -4 2 2 2135.90 2155.46 44.95 o -3 2 2 224.49 224.71 2.73 o -2 2 2 1361.96 1417.57 16.08 o -1 2 2 4188.32 3847.84 50.59 o 0 2 2 8107.56 7921.44 282.24 o 1 2 2 755.87 770.59 7.92 o 2 2 2 11.89 17.11 0.88 o 3 2 2 16.87 21.09 1.18 o 4 2 2 827.43 834.51 11.10 o 5 2 2 64.63 60.15 1.25 o 6 2 2 376.06 382.45 5.48 o 7 2 2 25.86 26.71 0.88 o 8 2 2 440.65 433.97 7.67 o 9 2 2 40.04 40.05 1.51 o 10 2 2 266.63 268.82 5.41 o 11 2 2 0.25 0.64 1.06 o -11 3 2 90.58 95.72 3.79 o -10 3 2 14.91 15.13 1.05 o -9 3 2 60.94 62.45 1.90 o -8 3 2 29.58 29.09 0.96 o -7 3 2 420.20 404.01 5.80 o -6 3 2 75.62 80.53 1.32 o -5 3 2 295.15 292.07 3.65 o -4 3 2 341.71 393.91 4.21 o -3 3 2 1441.15 1368.22 13.90 o -2 3 2 20.57 20.70 0.74 o -1 3 2 104.41 82.97 1.79 o 0 3 2 2585.63 2670.49 30.34 o 1 3 2 3172.13 3050.18 33.89 o 2 3 2 612.14 652.92 7.60 o 3 3 2 502.77 523.08 7.15 o 4 3 2 12.37 18.01 1.29 o 5 3 2 74.24 72.20 1.48 o 6 3 2 121.40 117.27 2.13 o 7 3 2 431.98 428.74 7.81 o 8 3 2 51.03 53.09 1.39 o 9 3 2 37.74 37.93 2.76 o 10 3 2 140.56 138.92 3.34 o -11 4 2 10.80 14.11 1.71 o -10 4 2 411.20 404.09 7.75 o -9 4 2 29.00 31.01 1.69 o -8 4 2 588.59 574.18 10.24 o -7 4 2 278.24 263.19 7.02 o -6 4 2 1666.60 1656.07 21.79 o -5 4 2 55.51 54.96 1.03 o -4 4 2 1093.17 1093.85 11.24 o -3 4 2 63.31 59.69 1.03 o -2 4 2 165.61 188.37 2.48 o -1 4 2 69.12 72.61 1.44 o 0 4 2 1886.96 1887.82 21.59 o 1 4 2 515.34 512.35 6.10 o 2 4 2 924.90 934.38 12.11 o 3 4 2 126.81 114.93 2.02 o 4 4 2 619.93 603.54 8.57 o 5 4 2 13.93 15.72 0.72 o 6 4 2 79.35 73.91 1.96 o 7 4 2 0.95 1.08 0.41 o 8 4 2 23.19 21.99 1.40 o 9 4 2 29.89 30.42 2.72 o 10 4 2 8.80 9.02 1.46 o -10 5 2 22.60 23.46 2.07 o -9 5 2 103.93 99.95 2.73 o -8 5 2 3.42 2.98 0.59 o -7 5 2 558.47 520.85 9.40 o -6 5 2 31.76 27.22 1.17 o -5 5 2 509.47 493.87 8.76 o -4 5 2 43.75 38.95 1.08 o -3 5 2 307.94 294.62 3.76 o -2 5 2 151.02 151.16 2.12 o -1 5 2 66.70 66.38 1.43 o 0 5 2 160.14 170.12 2.32 o 1 5 2 758.00 762.59 10.49 o 2 5 2 58.85 61.58 1.28 o 3 5 2 589.47 580.05 8.47 o 4 5 2 0.01 0.00 0.33 o 5 5 2 75.99 78.35 1.77 o 6 5 2 43.59 44.32 1.67 o 7 5 2 285.95 282.14 4.51 o 8 5 2 77.61 79.79 1.89 o 9 5 2 20.00 20.10 1.27 o -9 6 2 42.00 40.06 1.69 o -8 6 2 19.36 16.86 1.11 o -7 6 2 0.84 0.08 0.51 o -6 6 2 18.42 21.77 1.10 o -5 6 2 4.07 4.15 0.61 o -4 6 2 53.16 64.29 1.44 o -3 6 2 5.31 8.29 0.55 o -2 6 2 1.82 1.55 0.34 o -1 6 2 103.35 105.48 1.68 o 0 6 2 828.96 805.54 11.15 o 1 6 2 15.52 16.93 0.71 o 2 6 2 700.10 714.13 12.31 o 3 6 2 285.98 287.87 10.25 o 4 6 2 458.75 449.17 8.21 o 5 6 2 35.30 33.11 1.12 o 6 6 2 195.22 193.20 3.37 o 7 6 2 0.23 0.21 0.57 o 8 6 2 95.17 100.68 3.23 o -8 7 2 7.83 10.68 1.04 o -7 7 2 108.28 104.23 2.85 o -6 7 2 16.21 10.25 1.35 o -5 7 2 133.22 125.51 4.03 o -4 7 2 73.76 71.17 2.05 o -3 7 2 373.28 368.94 5.58 o -2 7 2 42.59 40.45 1.14 o -1 7 2 362.78 356.48 5.37 o 0 7 2 56.88 58.87 1.41 o 1 7 2 36.01 39.84 1.93 o 2 7 2 41.08 37.10 1.43 o 3 7 2 88.78 90.11 2.43 o 4 7 2 36.85 34.89 1.62 o 5 7 2 3.96 4.20 1.36 o 6 7 2 20.71 19.88 1.20 o 7 7 2 64.29 64.16 2.19 o -6 8 2 106.84 104.14 2.91 o -5 8 2 2.74 1.61 0.93 o -4 8 2 221.61 209.66 4.51 o -3 8 2 9.14 8.61 0.81 o -2 8 2 173.56 170.23 5.86 o -1 8 2 30.80 33.60 1.35 o 0 8 2 201.20 198.93 6.10 o 1 8 2 156.41 161.32 3.64 o 2 8 2 106.54 111.49 2.86 o 3 8 2 29.38 29.59 1.39 o 4 8 2 137.51 151.21 5.13 o 5 8 2 11.24 13.68 1.27 o -5 9 2 17.94 21.20 1.91 o -4 9 2 21.19 25.57 1.89 o -3 9 2 72.33 77.49 3.28 o -2 9 2 0.83 1.54 0.77 o -1 9 2 79.31 75.42 3.18 o 0 9 2 0.06 0.71 0.82 o 1 9 2 0.40 0.00 0.81 o 2 9 2 6.76 9.72 0.97 o 3 9 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