#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209591.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_2209591_Fobs loop_ _publ_author_name 'Ma, Yu-Hong' 'Ma, Pi-Zhuang' 'Zhu, Huan-Qin' 'Liu, Chang-Cheng' _publ_section_title ; Diaquabis(dicyanamido)bis[4-(2-pyridyl)-4H-1,2,4-triazole-\kN^1^]cobalt(II) ; _journal_coeditor_code LH2085 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1479 _journal_page_last m1481 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.794 _cell_angle_beta 88.512 _cell_angle_gamma 85.991 _cell_length_a 5.8684 _cell_length_b 7.6611 _cell_length_c 11.7164 _exptl_crystal_F_000 265.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file lh2085Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 030715C in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 117.01 _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' 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 3008.48 2672.93 111.20 o 2 0 0 175.96 182.15 3.24 o 3 0 0 137.86 135.81 2.74 o 4 0 0 349.95 321.33 7.39 o 5 0 0 80.76 73.97 4.10 o 6 0 0 139.91 133.68 6.26 o -6 1 0 98.06 91.04 5.16 o -5 1 0 47.05 42.28 3.26 o -4 1 0 187.77 187.70 3.77 o -3 1 0 725.49 779.26 14.28 o -2 1 0 35.50 26.42 2.01 o -1 1 0 3323.34 3083.48 83.26 o 0 1 0 1772.03 1545.11 41.77 o 1 1 0 633.64 631.78 17.55 o 2 1 0 314.49 295.34 10.27 o 3 1 0 728.41 741.52 12.04 o 4 1 0 59.82 67.97 1.87 o 5 1 0 5.55 5.53 1.45 o 6 1 0 221.95 209.02 8.33 o -6 2 0 35.00 34.11 3.22 o -5 2 0 9.82 9.06 1.54 o -4 2 0 63.95 67.16 2.53 o -3 2 0 1001.53 1094.33 17.45 o -2 2 0 2121.00 2149.82 58.85 o -1 2 0 1048.13 1051.21 29.25 o 0 2 0 207.59 205.72 4.43 o 1 2 0 4134.70 4236.26 80.47 o 3 2 0 1453.20 1466.71 28.41 o 4 2 0 31.35 30.57 1.81 o 5 2 0 3.87 2.53 2.74 o 6 2 0 107.83 113.96 4.16 o -6 3 0 68.48 73.14 4.77 o -5 3 0 6.57 5.72 1.69 o -4 3 0 44.63 51.84 2.46 o -3 3 0 365.89 368.66 11.91 o -2 3 0 603.00 628.85 18.65 o -1 3 0 871.99 951.52 18.72 o 0 3 0 400.60 387.12 8.12 o 1 3 0 27.77 35.57 1.49 o 2 3 0 402.99 407.35 6.94 o 3 3 0 56.78 50.69 1.99 o 4 3 0 17.10 18.64 1.63 o 5 3 0 280.95 287.59 7.23 o 6 3 0 385.53 389.69 9.58 o -6 4 0 53.51 57.80 4.51 o -5 4 0 1.25 2.24 1.55 o -4 4 0 1.22 2.41 1.35 o -3 4 0 288.83 273.08 9.86 o -2 4 0 23.58 19.65 2.36 o -1 4 0 0.73 2.15 0.77 o 0 4 0 131.18 122.72 3.35 o 1 4 0 631.10 664.49 13.72 o 2 4 0 37.93 37.52 1.82 o 3 4 0 112.74 127.02 2.89 o 4 4 0 3.27 1.05 1.34 o 5 4 0 135.26 142.09 6.95 o 6 4 0 101.99 104.55 6.27 o -5 5 0 68.69 66.80 3.26 o -4 5 0 162.08 167.81 5.13 o -3 5 0 212.49 202.44 8.41 o -2 5 0 67.53 68.41 4.31 o -1 5 0 108.95 111.40 3.19 o 0 5 0 641.59 639.41 13.42 o 1 5 0 0.88 -0.73 1.15 o 2 5 0 236.15 230.45 5.85 o 3 5 0 87.05 90.60 3.19 o 4 5 0 125.28 126.91 6.43 o 5 5 0 51.85 60.18 4.66 o 6 5 0 5.25 7.43 3.30 o -4 6 0 229.52 223.18 6.49 o -3 6 0 631.01 630.55 13.97 o -2 6 0 190.16 189.18 8.24 o -1 6 0 68.06 72.85 4.51 o 0 6 0 153.05 159.51 4.54 o 1 6 0 539.67 523.55 13.54 o 2 6 0 39.83 36.78 2.23 o 3 6 0 100.56 107.11 3.77 o 4 6 0 69.46 77.43 5.28 o 5 6 0 64.31 70.05 5.44 o -4 7 0 24.98 27.65 2.50 o -3 7 0 98.86 98.76 6.10 o -2 7 0 76.23 77.93 5.41 o -1 7 0 148.14 156.27 7.44 o 0 7 0 181.80 179.39 5.18 o 1 7 0 6.22 8.33 1.66 o 2 7 0 70.10 68.18 3.14 o 3 7 0 161.80 176.37 8.04 o 4 7 0 24.61 28.69 3.98 o -2 8 0 15.67 15.59 3.64 o -1 8 0 89.28 91.35 5.81 o 0 8 0 137.42 154.37 7.66 o 1 8 0 58.68 65.42 3.15 o 2 8 0 3.27 3.85 1.95 o 3 8 0 23.33 18.47 3.57 o 0 9 0 60.61 55.24 4.90 o 1 9 0 22.91 22.84 3.38 o -1 -9 1 0.26 -2.85 2.85 o 0 -9 1 57.75 58.58 5.13 o -3 -8 1 30.34 35.39 4.03 o -2 -8 1 15.09 13.19 2.07 o -1 -8 1 72.33 72.92 3.34 o 0 -8 1 45.95 47.06 4.41 o 1 -8 1 28.04 27.41 3.83 o 2 -8 1 9.61 8.78 3.40 o -4 -7 1 179.90 190.87 8.85 o -3 -7 1 124.24 129.99 4.48 o -2 -7 1 204.91 199.10 5.79 o -1 -7 1 7.59 6.73 1.53 o 0 -7 1 95.86 101.87 3.66 o 1 -7 1 136.51 139.03 7.03 o 2 -7 1 186.85 187.42 8.59 o 3 -7 1 152.58 143.59 7.64 o 4 -7 1 68.69 70.97 5.36 o -5 -6 1 172.59 175.96 8.54 o -4 -6 1 112.08 116.88 6.35 o -3 -6 1 64.98 66.10 2.93 o -2 -6 1 83.47 82.72 3.20 o -1 -6 1 480.94 493.07 11.07 o 0 -6 1 30.94 34.14 1.93 o 1 -6 1 13.47 15.97 2.61 o 2 -6 1 198.61 214.00 5.76 o 3 -6 1 322.95 322.91 8.13 o 4 -6 1 45.26 52.71 2.89 o -6 -5 1 145.85 155.25 8.33 o -5 -5 1 141.45 152.29 7.53 o -4 -5 1 4.66 2.54 2.48 o -3 -5 1 2.78 2.89 1.40 o -2 -5 1 573.26 560.61 12.15 o -1 -5 1 184.36 185.07 4.90 o 0 -5 1 25.17 19.97 1.41 o 1 -5 1 427.31 440.20 9.60 o 2 -5 1 96.60 98.77 3.29 o 3 -5 1 44.09 44.59 2.36 o 4 -5 1 167.50 182.81 5.45 o 5 -5 1 136.41 129.49 4.71 o -6 -4 1 122.73 127.31 6.96 o -5 -4 1 192.12 192.67 8.40 o -4 -4 1 38.16 34.94 3.36 o -3 -4 1 108.50 115.25 3.56 o -2 -4 1 559.20 563.95 11.94 o -1 -4 1 87.92 82.81 2.66 o 0 -4 1 538.73 510.79 10.75 o 1 -4 1 719.53 741.27 15.03 o 2 -4 1 706.43 758.22 15.53 o 3 -4 1 142.13 142.68 4.20 o 4 -4 1 217.44 206.52 5.71 o 5 -4 1 232.87 209.35 6.07 o 6 -4 1 81.07 69.23 4.90 o -6 -3 1 0.60 1.34 2.00 o -5 -3 1 70.89 67.67 2.89 o -4 -3 1 76.71 79.27 4.26 o -3 -3 1 560.77 585.85 12.08 o -2 -3 1 463.08 469.30 10.55 o -1 -3 1 21.13 29.46 1.34 o 0 -3 1 235.47 266.99 5.86 o 1 -3 1 3348.28 3434.63 86.71 o 2 -3 1 126.96 118.22 4.32 o 3 -3 1 85.98 85.00 2.88 o 4 -3 1 267.99 271.11 6.71 o 5 -3 1 78.93 71.70 2.98 o 6 -3 1 9.79 11.23 2.81 o -6 -2 1 8.48 9.10 4.22 o -5 -2 1 26.03 27.66 1.93 o -4 -2 1 106.17 95.96 9.55 o -3 -2 1 486.26 500.93 10.41 o -2 -2 1 756.36 760.81 14.89 o -1 -2 1 891.19 920.82 18.04 o 0 -2 1 1714.62 1720.99 33.03 o 1 -2 1 209.14 203.07 3.55 o 2 -2 1 41.52 66.07 1.52 o 3 -2 1 12.21 11.21 0.92 o 4 -2 1 504.20 486.54 10.57 o 5 -2 1 6.42 6.80 2.08 o 6 -2 1 10.78 9.25 2.27 o -6 -1 1 377.86 362.77 12.42 o -5 -1 1 653.23 641.64 17.33 o -4 -1 1 34.51 31.61 1.89 o -3 -1 1 39.29 32.35 1.45 o -2 -1 1 289.64 291.27 6.09 o -1 -1 1 1214.38 1245.29 33.80 o 0 -1 1 58.93 54.25 1.35 o 1 -1 1 1289.94 1308.16 32.27 o 2 -1 1 0.83 2.52 0.51 o 3 -1 1 940.69 978.61 30.12 o 4 -1 1 705.75 697.69 22.29 o 5 -1 1 4.85 6.82 1.87 o 6 -1 1 1.54 0.27 2.18 o -6 0 1 31.73 35.23 3.32 o -5 0 1 245.53 224.61 8.22 o -4 0 1 144.72 137.48 2.99 o -3 0 1 141.98 133.62 2.96 o -2 0 1 20.01 15.11 0.77 o -1 0 1 1291.10 1360.19 36.68 o 1 0 1 672.55 702.85 17.04 o 2 0 1 21.14 20.22 0.86 o 3 0 1 1617.92 1701.79 26.70 o 4 0 1 918.04 926.75 15.10 o 5 0 1 3.42 3.38 1.72 o 6 0 1 7.89 7.56 2.05 o -6 1 1 105.66 103.27 5.49 o -5 1 1 116.23 111.34 3.54 o -4 1 1 12.90 7.43 1.28 o -3 1 1 44.36 37.56 1.39 o -2 1 1 682.77 702.71 13.76 o -1 1 1 60.31 52.38 1.29 o 0 1 1 609.98 640.88 17.51 o 1 1 1 2897.20 2880.57 54.14 o 2 1 1 3413.15 3336.99 62.83 o 3 1 1 296.19 304.09 5.33 o 4 1 1 36.37 35.99 1.81 o 5 1 1 2.13 2.72 2.90 o 6 1 1 184.18 181.17 7.68 o -6 2 1 95.88 83.84 4.86 o -5 2 1 341.63 327.21 7.89 o -4 2 1 50.91 46.60 2.17 o -3 2 1 156.83 133.32 3.12 o -2 2 1 319.16 339.32 10.41 o -1 2 1 900.87 868.89 20.02 o 0 2 1 5449.41 4889.70 92.79 o 1 2 1 13690.79 12800.73 260.94 o 2 2 1 480.51 502.95 8.29 o 3 2 1 621.88 629.44 12.95 o 4 2 1 57.48 56.06 2.37 o 5 2 1 0.43 0.54 2.52 o 6 2 1 57.45 62.44 4.81 o -6 3 1 32.38 26.54 3.01 o -5 3 1 179.83 167.99 5.01 o -4 3 1 3.72 3.72 2.04 o -3 3 1 54.48 58.63 3.30 o -2 3 1 1218.10 1254.26 35.36 o -1 3 1 661.36 682.39 13.61 o 0 3 1 1619.60 1601.54 31.02 o 1 3 1 170.04 165.94 4.03 o 2 3 1 318.82 314.78 7.14 o 3 3 1 12.44 12.25 1.19 o 4 3 1 139.84 147.06 4.30 o 5 3 1 9.17 9.78 1.71 o 6 3 1 15.13 18.75 2.59 o -5 4 1 44.55 47.74 2.73 o -4 4 1 37.65 31.61 3.16 o -3 4 1 132.56 135.00 6.03 o -2 4 1 1524.14 1564.27 44.18 o -1 4 1 830.78 803.33 16.13 o 0 4 1 69.24 64.14 2.21 o 1 4 1 268.35 283.01 6.53 o 2 4 1 470.55 493.97 10.59 o 3 4 1 1.26 1.14 1.77 o 4 4 1 113.01 127.22 5.06 o 5 4 1 42.59 42.51 2.48 o 6 4 1 52.11 52.24 4.91 o -5 5 1 129.22 131.09 4.69 o -4 5 1 8.73 12.60 2.61 o -3 5 1 166.42 166.75 7.25 o -2 5 1 228.31 232.46 8.90 o -1 5 1 36.78 31.27 1.62 o 0 5 1 409.98 411.76 9.13 o 1 5 1 280.09 271.93 6.58 o 2 5 1 23.27 23.96 1.77 o 3 5 1 16.30 18.20 2.65 o 4 5 1 34.60 39.79 3.84 o 5 5 1 38.46 43.81 4.08 o 6 5 1 90.35 99.87 6.41 o -4 6 1 3.40 8.44 1.75 o -3 6 1 302.94 293.63 11.46 o -2 6 1 213.03 221.55 9.17 o -1 6 1 121.96 121.04 6.11 o 0 6 1 1.39 0.12 1.25 o 1 6 1 437.42 422.58 9.72 o 2 6 1 70.71 71.73 3.00 o 3 6 1 16.09 13.51 2.85 o 4 6 1 116.91 123.74 6.71 o 5 6 1 11.63 9.86 3.38 o -4 7 1 11.97 9.99 2.14 o -3 7 1 120.50 112.06 6.65 o -2 7 1 143.47 131.63 6.93 o -1 7 1 126.50 127.90 6.69 o 0 7 1 188.69 188.47 5.35 o 1 7 1 18.82 22.44 2.85 o 2 7 1 12.57 10.48 1.84 o 3 7 1 249.22 272.73 10.79 o 4 7 1 110.81 104.06 6.22 o -2 8 1 81.01 82.81 5.94 o -1 8 1 97.03 105.10 6.43 o 0 8 1 258.15 270.72 10.91 o 1 8 1 86.91 95.53 3.91 o 2 8 1 14.45 20.67 2.40 o 3 8 1 10.27 3.88 3.25 o 0 9 1 53.03 58.91 5.06 o 1 9 1 35.16 35.94 4.06 o 0 -9 2 61.73 67.16 5.40 o -3 -8 2 64.24 64.67 3.41 o -2 -8 2 11.31 11.91 2.02 o -1 -8 2 154.62 149.30 4.99 o 0 -8 2 147.74 150.23 7.63 o 1 -8 2 4.10 9.12 3.05 o 2 -8 2 2.68 3.18 2.75 o -4 -7 2 21.28 22.13 3.61 o -3 -7 2 52.03 55.42 3.02 o -2 -7 2 71.11 82.65 3.42 o -1 -7 2 0.47 0.35 1.46 o 0 -7 2 2.95 1.96 1.54 o 1 -7 2 130.81 136.25 7.00 o 2 -7 2 79.86 92.68 5.90 o 3 -7 2 17.24 14.96 3.38 o -5 -6 2 32.70 32.63 4.18 o -4 -6 2 55.44 54.71 4.30 o -3 -6 2 36.88 41.10 2.41 o -2 -6 2 145.33 141.09 4.43 o -1 -6 2 109.40 111.37 3.69 o 0 -6 2 48.56 51.00 2.31 o 1 -6 2 63.08 66.11 4.31 o 2 -6 2 126.71 135.34 6.66 o 3 -6 2 282.91 274.13 7.17 o 4 -6 2 195.22 199.31 6.06 o -5 -5 2 118.49 114.92 6.59 o -4 -5 2 168.87 186.23 8.15 o -3 -5 2 290.63 297.77 7.37 o -2 -5 2 476.24 469.22 10.47 o -1 -5 2 657.57 673.60 14.22 o 0 -5 2 2.58 1.76 1.03 o 1 -5 2 508.73 522.46 11.58 o 2 -5 2 148.05 156.93 4.44 o 3 -5 2 133.23 135.18 4.29 o 4 -5 2 265.09 271.36 7.21 o 5 -5 2 276.21 277.15 7.66 o -6 -4 2 62.98 72.77 5.48 o -5 -4 2 199.48 213.32 9.04 o -4 -4 2 224.87 242.69 9.41 o -3 -4 2 145.19 145.53 6.26 o -2 -4 2 529.09 489.86 10.61 o -1 -4 2 48.86 47.77 1.94 o 0 -4 2 614.06 604.29 9.95 o 1 -4 2 179.86 182.76 6.23 o 2 -4 2 577.03 581.56 10.08 o 3 -4 2 86.48 91.87 3.21 o 4 -4 2 75.16 74.54 3.10 o 5 -4 2 66.59 75.15 3.36 o -6 -3 2 226.30 263.79 10.59 o -5 -3 2 393.21 409.29 9.47 o -4 -3 2 171.49 168.21 4.53 o -3 -3 2 46.95 40.84 1.70 o -2 -3 2 80.60 73.94 1.73 o -1 -3 2 415.28 401.92 8.55 o 0 -3 2 0.80 2.12 0.67 o 1 -3 2 1209.74 1279.99 20.17 o 2 -3 2 549.56 532.51 11.05 o 3 -3 2 22.61 18.89 1.53 o 4 -3 2 139.76 134.41 4.12 o 5 -3 2 156.19 150.81 6.67 o 6 -3 2 21.07 20.09 3.08 o -6 -2 2 55.02 59.96 2.99 o -5 -2 2 23.88 24.29 1.83 o -4 -2 2 230.72 243.60 5.90 o -3 -2 2 976.42 973.65 19.18 o -2 -2 2 654.46 669.81 24.96 o -1 -2 2 4.81 8.21 0.75 o 0 -2 2 261.10 246.49 5.30 o 1 -2 2 1662.33 1685.13 40.29 o 2 -2 2 776.25 761.87 15.34 o 3 -2 2 429.99 458.97 7.84 o 4 -2 2 424.81 383.68 8.67 o 5 -2 2 256.57 231.83 8.74 o 6 -2 2 48.86 43.38 3.63 o -6 -1 2 0.37 3.92 2.16 o -5 -1 2 1.04 1.32 1.12 o -4 -1 2 50.25 47.01 1.58 o -3 -1 2 72.42 63.25 3.02 o -2 -1 2 1185.49 1325.41 36.33 o -1 -1 2 1257.38 1264.44 34.40 o 0 -1 2 18.96 14.33 0.71 o 1 -1 2 335.38 356.06 8.42 o 2 -1 2 1078.63 1002.41 39.34 o 3 -1 2 148.06 153.68 3.10 o 4 -1 2 571.01 555.24 14.89 o 5 -1 2 86.89 83.80 4.55 o 6 -1 2 1.96 0.24 1.89 o -6 0 2 2.89 7.74 2.03 o -5 0 2 123.39 117.80 3.67 o -4 0 2 683.61 680.31 28.20 o -3 0 2 43.64 35.89 1.45 o -2 0 2 452.89 529.40 14.89 o -1 0 2 962.43 1004.39 27.29 o 0 0 2 1332.65 1339.32 36.18 o 1 0 2 2329.91 2475.80 46.61 o 2 0 2 760.68 881.91 17.18 o 4 0 2 209.67 183.11 4.77 o 5 0 2 167.19 171.89 4.87 o 6 0 2 0.60 -1.34 1.91 o -6 1 2 4.24 0.48 1.80 o -5 1 2 907.84 888.60 18.33 o -4 1 2 1128.38 1149.76 32.59 o -3 1 2 2.02 0.74 1.21 o -2 1 2 104.09 97.25 2.40 o -1 1 2 392.58 384.93 7.72 o 0 1 2 138.09 155.53 3.33 o 1 1 2 35.58 31.80 1.20 o 2 1 2 4223.82 4242.49 79.75 o 3 1 2 125.21 122.77 3.41 o 4 1 2 86.32 75.85 3.69 o 5 1 2 57.49 64.57 2.82 o 6 1 2 64.66 62.04 4.20 o -6 2 2 63.71 68.88 4.47 o -5 2 2 183.12 177.18 5.04 o -4 2 2 166.71 166.44 6.43 o -3 2 2 0.71 1.91 0.68 o -2 2 2 919.11 911.13 17.86 o -1 2 2 1024.51 987.76 19.20 o 0 2 2 2896.65 3038.28 57.85 o 1 2 2 5.33 6.49 0.68 o 2 2 2 860.54 869.51 17.18 o 3 2 2 1131.09 1175.28 23.19 o 4 2 2 609.67 619.21 18.85 o 5 2 2 71.81 75.95 3.42 o 6 2 2 0.49 0.55 1.76 o -6 3 2 51.09 56.69 4.12 o -5 3 2 241.43 224.07 6.14 o -4 3 2 0.57 -1.80 1.80 o -3 3 2 2.84 6.23 1.76 o -2 3 2 651.34 629.37 18.63 o -1 3 2 829.70 853.38 16.87 o 0 3 2 3.66 5.25 0.80 o 1 3 2 841.67 777.09 15.58 o 2 3 2 1909.29 1995.92 38.64 o 3 3 2 159.26 162.37 4.35 o 4 3 2 100.00 99.64 3.37 o 5 3 2 217.32 209.71 7.96 o 6 3 2 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