#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/41/2014175.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_2014175_Fobs loop_ _publ_author_name 'Lyakhov, Alexander S.' 'Gaponik, Pavel N.' 'Pytleva, Darya S.' 'Voitekhovich, Sergei V.' 'Ivashkevich, Ludmila S.' _publ_section_title ; Bis[1,3-bis(2-methyltetrazol-5-yl-\kN^4^)triazenido-\kN^2^]nickel(II) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m421 _journal_page_last m422 _journal_volume 60 _journal_year 2004 _space_group_IT_number 86 _symmetry_space_group_name_Hall '-P 4bc' _symmetry_space_group_name_H-M 'P 42/n :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.5785 _cell_length_b 9.5785 _cell_length_c 9.7130 _exptl_crystal_F_000 484.00 _reflns_d_resolution_high 0.7095 _[local]_cod_data_source_file gd1336Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sv2 in P4(2)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 192.06 _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' '-y, x+1/2, z+1/2' 'y+1/2, -x, z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y, -x-1/2, -z-1/2' '-y-1/2, x, -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 1 0 4202.11 4756.95 62.82 o 0 2 0 4471.57 5168.41 62.00 o 2 2 0 21.10 7.78 0.44 o -1 3 0 835.33 809.52 12.73 o 1 3 0 36885.64 39882.90 2242.10 o 3 3 0 8.09 5.36 0.50 o -2 4 0 2682.29 2693.65 31.91 o 0 4 0 69.39 121.06 4.07 o 2 4 0 6155.15 7025.20 157.38 o 4 4 0 3384.48 3712.71 35.47 o -3 5 0 487.27 487.46 50.86 o -1 5 0 806.88 674.63 14.76 o 1 5 0 5508.98 6182.42 65.54 o 3 5 0 495.90 485.36 19.07 o 5 5 0 215.59 201.66 2.96 o -4 6 0 352.66 323.33 42.09 o -2 6 0 1360.48 1159.94 135.34 o 0 6 0 1471.12 1472.28 29.57 o 2 6 0 4885.48 5284.45 328.00 o 4 6 0 54.15 55.03 1.47 o 6 6 0 106.83 119.76 5.94 o -5 7 0 461.36 427.41 39.56 o -3 7 0 2450.08 2165.98 147.69 o -1 7 0 383.03 309.06 4.29 o 1 7 0 42.48 42.56 1.27 o 3 7 0 1752.04 1985.14 23.80 o 5 7 0 835.05 923.00 12.44 o 7 7 0 887.73 934.94 12.92 o -6 8 0 1053.82 1063.62 46.44 o -4 8 0 24.61 23.14 1.20 o -2 8 0 414.06 328.11 34.73 o 0 8 0 337.85 316.91 12.10 o 2 8 0 732.80 806.38 18.12 o 4 8 0 1246.88 1350.63 44.17 o 6 8 0 358.71 387.08 5.59 o 8 8 0 175.79 198.12 4.23 o -7 9 0 117.71 116.86 2.87 o -5 9 0 69.65 71.36 2.12 o -3 9 0 117.00 98.80 9.02 o -1 9 0 229.34 237.26 6.83 o 1 9 0 1333.09 1317.61 29.79 o 3 9 0 2025.16 2192.03 128.03 o 5 9 0 51.75 73.28 6.19 o 7 9 0 36.07 37.64 1.89 o 9 9 0 126.84 137.78 5.97 o -8 10 0 15.85 15.88 1.34 o -6 10 0 437.66 392.93 27.61 o -4 10 0 52.18 54.81 1.92 o -2 10 0 1215.97 980.55 57.39 o 0 10 0 627.27 594.84 10.11 o 2 10 0 75.12 96.44 3.56 o 4 10 0 517.22 553.26 42.78 o 6 10 0 47.45 52.09 2.13 o 8 10 0 49.01 54.74 2.29 o -7 11 0 24.59 24.62 2.63 o -5 11 0 577.76 529.84 17.90 o -3 11 0 190.95 168.64 15.08 o -1 11 0 268.13 269.00 13.27 o 1 11 0 98.29 91.55 2.36 o 3 11 0 26.16 26.06 2.05 o 5 11 0 74.54 81.21 2.63 o 7 11 0 0.87 0.22 0.62 o -6 12 0 162.21 162.03 4.15 o -4 12 0 66.88 62.80 4.28 o -2 12 0 19.01 19.08 1.59 o 0 12 0 15.64 13.90 1.15 o 2 12 0 75.79 75.47 2.45 o 4 12 0 109.91 117.64 4.12 o 6 12 0 3.34 2.19 1.26 o -3 13 0 1.08 0.90 0.79 o -1 13 0 103.80 91.42 3.34 o 1 13 0 18.73 16.93 1.74 o 3 13 0 2.22 1.92 0.98 o 0 1 1 5963.40 6056.18 466.02 o 1 1 1 3874.70 4391.41 130.88 o -1 2 1 98.40 142.03 3.03 o 0 2 1 1174.55 1337.17 33.04 o 1 2 1 12001.88 13277.65 366.56 o 2 2 1 257.97 344.00 5.29 o -2 3 1 1363.35 1433.11 16.48 o -1 3 1 10.28 14.06 0.60 o 0 3 1 31.63 20.87 0.79 o 1 3 1 6369.65 7090.36 195.51 o 2 3 1 1772.36 1991.02 102.63 o 3 3 1 103.24 112.21 2.70 o -3 4 1 910.15 914.62 25.01 o -2 4 1 8.01 9.29 0.60 o -1 4 1 2120.69 2212.78 12.00 o 0 4 1 31.86 32.98 1.01 o 1 4 1 3327.63 3465.17 113.64 o 2 4 1 1137.67 1359.98 30.01 o 3 4 1 1245.66 1370.16 18.09 o 4 4 1 146.84 169.99 2.39 o -4 5 1 1968.96 2098.53 86.14 o -3 5 1 92.59 97.44 1.72 o -2 5 1 1190.18 1126.70 29.63 o -1 5 1 50.06 51.65 1.25 o 0 5 1 1136.88 1082.77 50.11 o 1 5 1 23.55 29.24 0.94 o 2 5 1 8029.27 8845.81 598.77 o 3 5 1 39.74 39.07 1.14 o 4 5 1 201.83 196.02 2.75 o 5 5 1 42.73 45.52 1.35 o -5 6 1 315.59 332.00 4.50 o -4 6 1 0.57 0.26 0.60 o -3 6 1 2218.10 2096.78 85.63 o -2 6 1 380.15 381.55 44.50 o -1 6 1 2466.91 2128.99 122.05 o 0 6 1 16.57 18.35 1.07 o 1 6 1 13.46 8.52 0.60 o 2 6 1 1963.17 2253.06 170.10 o 3 6 1 604.41 674.24 34.70 o 4 6 1 2.44 4.02 0.70 o 5 6 1 104.42 103.87 2.06 o 6 6 1 37.88 40.78 1.44 o -6 7 1 161.35 179.89 3.12 o -5 7 1 81.77 81.57 2.30 o -4 7 1 560.13 561.97 11.94 o -3 7 1 9.18 9.47 0.89 o -2 7 1 535.54 534.52 31.78 o -1 7 1 93.77 85.91 4.14 o 0 7 1 470.83 442.95 17.85 o 1 7 1 5.29 7.55 0.85 o 2 7 1 405.11 431.75 5.98 o 3 7 1 153.12 184.82 3.68 o 4 7 1 4.70 6.65 1.06 o 5 7 1 107.27 122.40 2.55 o 6 7 1 650.17 695.85 9.61 o 7 7 1 157.03 167.82 3.28 o -7 8 1 469.66 499.09 15.92 o -6 8 1 24.24 25.58 1.36 o -5 8 1 89.21 88.81 2.81 o -4 8 1 0.82 0.21 0.50 o -3 8 1 464.51 449.66 28.22 o -2 8 1 14.49 15.96 1.02 o -1 8 1 272.13 253.21 3.66 o 0 8 1 9.77 7.88 0.66 o 1 8 1 8.71 10.34 0.87 o 2 8 1 45.19 45.44 2.04 o 3 8 1 1762.93 1933.08 113.02 o 4 8 1 279.37 282.52 6.96 o 5 8 1 410.21 432.17 8.19 o 6 8 1 25.40 32.17 1.51 o 7 8 1 141.90 162.09 5.42 o 8 8 1 11.33 9.62 1.12 o -8 9 1 40.23 40.22 1.95 o -7 9 1 33.03 34.16 1.69 o -6 9 1 282.45 269.69 11.22 o -5 9 1 6.60 6.24 2.01 o -4 9 1 104.01 96.28 2.76 o -3 9 1 34.11 30.20 2.28 o -2 9 1 247.42 218.77 6.55 o -1 9 1 105.66 91.70 2.75 o 0 9 1 406.31 397.84 5.00 o 1 9 1 190.65 178.59 13.87 o 2 9 1 247.97 237.98 11.69 o 3 9 1 86.97 99.30 4.80 o 4 9 1 331.08 364.58 17.21 o 5 9 1 12.11 15.53 1.39 o 6 9 1 38.88 44.04 4.28 o 7 9 1 1.51 1.08 0.73 o 8 9 1 37.93 37.47 1.93 o 9 9 1 9.31 8.08 1.22 o -9 10 1 46.51 50.61 3.87 o -8 10 1 0.50 -0.54 0.58 o -7 10 1 53.94 55.24 2.18 o -6 10 1 25.41 23.92 2.64 o -5 10 1 11.15 12.61 1.31 o -4 10 1 40.29 37.24 1.66 o -3 10 1 37.27 38.56 1.62 o -2 10 1 30.93 26.34 1.57 o -1 10 1 517.79 499.95 14.59 o 0 10 1 18.12 20.34 1.10 o 1 10 1 235.34 247.63 16.31 o 2 10 1 8.44 12.59 1.95 o 3 10 1 77.78 87.27 5.98 o 4 10 1 71.47 80.72 3.01 o 5 10 1 7.41 8.18 1.02 o 6 10 1 1.99 1.78 0.90 o 7 10 1 98.66 107.83 3.04 o 8 10 1 0.17 0.24 0.69 o 9 10 1 59.03 65.62 4.46 o -7 11 1 6.77 5.72 1.22 o -6 11 1 52.77 56.12 2.58 o -5 11 1 0.33 -0.39 1.22 o -4 11 1 106.66 106.29 6.87 o -3 11 1 38.57 33.45 1.67 o -2 11 1 202.28 181.24 3.79 o -1 11 1 1.12 0.09 0.64 o 0 11 1 79.57 85.10 1.91 o 1 11 1 0.01 0.27 0.48 o 2 11 1 19.65 16.33 1.47 o 3 11 1 9.00 7.45 2.64 o 4 11 1 318.18 344.71 23.51 o 5 11 1 0.00 -0.31 0.65 o 6 11 1 43.85 52.93 2.22 o 7 11 1 6.80 7.38 1.21 o -6 12 1 0.87 -0.51 0.65 o -5 12 1 186.05 177.85 3.98 o -4 12 1 0.18 -0.46 0.64 o -3 12 1 35.15 37.55 4.11 o -2 12 1 4.23 2.68 1.05 o -1 12 1 108.75 101.83 2.87 o 0 12 1 1.13 1.34 0.63 o 1 12 1 82.70 84.86 3.76 o 2 12 1 0.21 -0.02 0.66 o 3 12 1 28.10 27.55 1.73 o 4 12 1 82.71 87.23 4.53 o 5 12 1 34.88 35.52 2.85 o 6 12 1 3.20 1.24 0.93 o -3 13 1 0.01 0.34 0.74 o -2 13 1 9.94 9.63 3.15 o -1 13 1 6.56 13.75 7.76 o 0 13 1 106.13 104.31 3.63 o 1 13 1 7.15 8.80 2.31 o 2 13 1 11.85 10.55 1.56 o 3 13 1 0.15 0.57 0.72 o 0 0 2 1609.50 1569.52 18.12 o 0 1 2 6194.37 6381.10 235.42 o 1 1 2 21.09 13.43 2.19 o -1 2 2 21.32 30.21 0.67 o 0 2 2 5.14 5.72 0.30 o 1 2 2 2641.87 2829.61 74.50 o 2 2 2 82.47 78.57 1.25 o -2 3 2 33.06 44.10 2.09 o -1 3 2 296.57 285.58 3.81 o 0 3 2 385.48 360.05 14.75 o 1 3 2 1395.85 1408.72 15.80 o 2 3 2 444.44 477.02 6.22 o 3 3 2 1114.81 1163.02 15.94 o -3 4 2 138.44 182.73 9.66 o -2 4 2 1384.65 1373.36 6.75 o -1 4 2 47.47 52.63 3.50 o 0 4 2 825.20 808.37 40.40 o 1 4 2 118.73 106.74 5.73 o 2 4 2 1128.99 1137.80 13.23 o 3 4 2 1677.26 2027.83 23.11 o 4 4 2 753.69 794.90 28.58 o -4 5 2 73.08 85.93 1.68 o -3 5 2 1691.68 1644.23 20.53 o -2 5 2 1.12 3.71 0.62 o -1 5 2 849.91 647.80 65.71 o 0 5 2 1011.16 1159.47 23.84 o 1 5 2 258.67 241.87 17.59 o 2 5 2 83.55 92.89 3.56 o 3 5 2 531.91 551.20 6.78 o 4 5 2 211.40 251.00 3.47 o 5 5 2 448.94 473.67 6.29 o -5 6 2 5.15 8.17 0.75 o -4 6 2 514.65 518.00 14.16 o -3 6 2 22.43 23.80 1.03 o -2 6 2 879.73 748.91 63.93 o -1 6 2 394.51 371.44 19.36 o 0 6 2 712.51 683.52 37.02 o 1 6 2 0.05 0.34 0.41 o 2 6 2 411.64 395.45 14.12 o 3 6 2 1.07 0.23 0.49 o 4 6 2 295.03 308.71 4.66 o 5 6 2 0.19 0.69 0.47 o 6 6 2 89.91 102.85 2.23 o -6 7 2 125.38 127.33 2.66 o -5 7 2 200.91 206.50 5.15 o -4 7 2 462.07 488.88 12.01 o -3 7 2 688.42 647.03 16.02 o -2 7 2 202.66 179.12 25.51 o -1 7 2 612.90 530.07 7.62 o 0 7 2 7.51 8.42 0.64 o 1 7 2 222.99 215.14 6.44 o 2 7 2 25.10 28.88 1.13 o 3 7 2 20.53 25.89 1.75 o 4 7 2 0.01 0.15 0.56 o 5 7 2 1.75 2.41 0.63 o 6 7 2 29.21 29.20 1.38 o 7 7 2 140.55 156.06 2.98 o -7 8 2 14.40 13.91 1.19 o -6 8 2 38.90 41.28 1.68 o -5 8 2 0.57 1.07 0.61 o -4 8 2 284.43 252.19 18.41 o -3 8 2 62.73 59.94 5.34 o -2 8 2 548.49 478.66 6.74 o -1 8 2 1.01 2.27 0.72 o 0 8 2 11.70 11.52 0.71 o 1 8 2 20.08 15.89 1.05 o 2 8 2 123.23 112.02 4.73 o 3 8 2 92.30 103.58 2.49 o 4 8 2 169.78 177.47 4.23 o 5 8 2 17.06 15.52 1.17 o 6 8 2 101.83 108.46 2.59 o 7 8 2 0.01 0.53 0.64 o 8 8 2 35.00 41.60 1.88 o -8 9 2 1.14 0.20 0.73 o -7 9 2 79.92 78.09 2.45 o -6 9 2 78.08 77.38 3.02 o -5 9 2 52.80 53.40 2.34 o -4 9 2 0.35 0.43 0.46 o -3 9 2 12.58 13.26 2.18 o -2 9 2 232.30 208.30 10.25 o -1 9 2 1.79 1.02 0.59 o 0 9 2 2.48 2.53 0.63 o 1 9 2 155.88 163.74 5.41 o 2 9 2 129.15 123.26 2.49 o 3 9 2 88.29 89.18 5.25 o 4 9 2 1.15 2.51 0.94 o 5 9 2 82.87 89.95 2.49 o 6 9 2 0.63 0.17 0.62 o 7 9 2 52.50 60.48 2.11 o 8 9 2 36.13 36.39 1.92 o 9 9 2 34.26 35.87 1.93 o -8 10 2 32.87 33.06 1.96 o -7 10 2 0.04 0.55 0.63 o -6 10 2 10.86 8.98 1.22 o -5 10 2 0.02 0.56 0.60 o -4 10 2 5.80 2.33 0.98 o -3 10 2 18.48 17.38 1.20 o -2 10 2 107.68 99.08 2.72 o -1 10 2 0.02 -0.05 0.56 o 0 10 2 187.06 165.77 11.69 o 1 10 2 11.98 11.28 1.28 o 2 10 2 67.27 66.86 3.40 o 3 10 2 0.96 0.90 0.62 o 4 10 2 49.09 43.56 1.81 o 5 10 2 0.00 0.48 0.54 o 6 10 2 27.64 25.62 1.57 o 7 10 2 3.49 3.28 1.15 o 8 10 2 83.64 92.50 4.40 o -7 11 2 5.89 3.15 2.30 o -6 11 2 10.41 7.74 1.15 o -5 11 2 1.90 3.07 0.90 o -4 11 2 26.30 20.02 2.52 o -3 11 2 105.43 94.49 2.57 o -2 11 2 4.26 2.70 1.19 o -1 11 2 149.26 130.59 9.38 o 0 11 2 0.67 1.11 0.54 o 1 11 2 35.74 31.45 1.55 o 2 11 2 3.35 3.43 1.16 o 3 11 2 0.78 1.27 0.71 o 4 11 2 33.54 35.03 1.82 o 5 11 2 135.61 136.10 3.74 o 6 11 2 0.69 0.76 1.41 o 7 11 2 17.32 18.54 2.51 o -5 12 2 3.26 1.81 0.97 o -4 12 2 20.63 19.88 1.64 o -3 12 2 0.00 -0.25 0.62 o -2 12 2 13.44 9.65 1.24 o -1 12 2 51.35 46.47 3.88 o 0 12 2 28.62 26.33 3.27 o 1 12 2 0.02 -0.32 0.60 o 2 12 2 128.41 118.28 3.13 o 3 12 2 17.01 14.51 1.73 o 4 12 2 11.00 13.28 1.34 o 5 12 2 6.17 5.10 2.45 o -3 13 2 13.09 9.86 1.64 o -2 13 2 2.30 0.60 0.79 o -1 13 2 79.28 73.25 10.31 o 0 13 2 1.62 1.41 0.66 o 1 13 2 40.43 38.90 2.03 o 2 13 2 0.04 -0.64 0.64 o 3 13 2 2.84 2.22 0.99 o 0 1 3 2745.28 2829.56 100.62 o 1 1 3 50.61 66.12 3.84 o -1 2 3 919.21 905.40 5.11 o 0 2 3 1855.84 1967.00 7.57 o 1 2 3 1350.55 1388.49 80.06 o 2 2 3 19.09 41.47 1.82 o -2 3 3 513.66 481.29 6.32 o -1 3 3 430.32 492.18 6.90 o 0 3 3 1019.65 941.47 42.14 o 1 3 3 109.66 118.98 6.82 o 2 3 3 1748.63 1604.74 33.00 o 3 3 3 4.33 8.00 0.62 o -3 4 3 93.85 65.28 1.39 o -2 4 3 30.96 39.49 1.05 o -1 4 3 882.70 822.88 18.33 o 0 4 3 299.61 304.06 10.20 o 1 4 3 276.09 197.62 21.38 o 2 4 3 667.86 723.05 52.01 o 3 4 3 119.78 99.63 2.20 o 4 4 3 376.43 401.43 5.52 o -4 5 3 479.74 496.57 21.51 o -3 5 3 175.83 199.11 9.49 o -2 5 3 206.40 157.56 2.65 o -1 5 3 690.51 742.13 9.43 o 0 5 3 36.35 22.83 0.91 o 1 5 3 1475.84 1575.51 54.37 o 2 5 3 709.34 633.03 42.06 o 3 5 3 27.94 27.87 1.44 o 4 5 3 480.71 494.55 6.87 o 5 5 3 8.15 10.11 0.86 o -5 6 3 160.10 163.08 2.90 o -4 6 3 345.03 371.78 5.16 o -3 6 3 7.21 12.66 0.85 o -2 6 3 43.65 43.38 1.39 o -1 6 3 357.22 283.37 19.86 o 0 6 3 82.36 86.05 1.44 o 1 6 3 888.29 825.01 19.22 o 2 6 3 42.89 41.98 1.32 o 3 6 3 905.60 843.27 10.87 o 4 6 3 36.17 38.95 3.40 o 5 6 3 77.38 75.45 1.90 o 6 6 3 91.09 91.15 2.22 o -6 7 3 21.20 24.17 1.85 o -5 7 3 0.03 0.49 0.53 o -4 7 3 186.88 178.64 2.86 o -3 7 3 68.02 63.10 1.68 o -2 7 3 311.16 257.61 8.65 o -1 7 3 38.73 33.29 6.05 o 0 7 3 721.14 708.32 18.26 o 1 7 3 150.19 143.82 9.39 o 2 7 3 130.46 118.90 6.77 o 3 7 3 77.03 78.02 1.86 o 4 7 3 224.44 243.79 3.59 o 5 7 3 134.83 133.01 2.65 o 6 7 3 211.33 232.12 9.74 o 7 7 3 10.07 9.19 1.48 o -7 8 3 43.04 43.10 1.92 o -6 8 3 69.91 71.35 2.14 o -5 8 3 194.67 184.54 3.21 o -4 8 3 25.52 24.09 2.51 o -3 8 3 456.77 401.29 27.67 o -2 8 3 21.43 19.14 2.86 o -1 8 3 102.28 85.56 4.88 o 0 8 3 0.21 0.25 0.49 o 1 8 3 117.47 114.84 4.30 o 2 8 3 23.53 18.10 1.47 o 3 8 3 278.68 303.02 4.83 o 4 8 3 1.99 5.33 1.96 o 5 8 3 149.22 160.30 3.03 o 6 8 3 29.28 33.52 2.41 o 7 8 3 70.73 71.35 2.31 o 8 8 3 3.40 2.07 1.01 o -8 9 3 79.17 82.25 2.61 o -7 9 3 17.84 21.83 2.60 o -6 9 3 224.56 234.45 4.26 o -5 9 3 80.81 77.84 2.35 o -4 9 3 76.78 79.70 2.31 o -3 9 3 36.76 33.81 4.01 o -2 9 3 11.62 11.45 1.95 o -1 9 3 327.10 281.26 4.36 o 0 9 3 192.08 183.69 7.64 o 1 9 3 11.67 10.88 1.47 o 2 9 3 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