#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2205144.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_2205144_Fobs loop_ _publ_author_name 'Jian, Fang-Fang' 'Li, Chun-Lei' 'Xiao, Hai-Lian' 'Sun, Ping-Ping' _publ_section_title ; Azidobis(2,2'-bipyridine)cadmium(II) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m217 _journal_page_last m218 _journal_volume 61 _journal_year 2005 _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 95.000 _cell_angle_gamma 90.000 _cell_length_a 17.0990 _cell_length_b 14.7580 _cell_length_c 8.0020 _exptl_crystal_F_000 1016.00 _reflns_d_resolution_high 0.7795 _[local]_cod_data_source_file rz6033Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RZ6033 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 266.24 _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 0.01 46.67 0.73 o 2 0 0 70883.80 67786.90 761.89 o 3 0 0 0.76 9.14 1.69 o 4 0 0 25.35 49.65 5.81 o 5 0 0 8.15 69.47 3.59 o 6 0 0 21239.75 18960.49 137.41 o 7 0 0 0.01 -2.05 11.97 o 8 0 0 9683.07 8983.25 167.06 o 9 0 0 0.03 -8.72 8.72 o 10 0 0 8597.14 7903.93 145.43 o 11 0 0 0.20 -10.50 10.50 o 12 0 0 9089.91 8988.80 138.61 o 13 0 0 0.61 -16.58 16.58 o 14 0 0 7645.75 7648.81 115.84 o 15 0 0 0.00 -22.39 22.39 o 16 0 0 2433.03 2444.76 46.90 o 17 0 0 0.08 -15.80 15.80 o 18 0 0 2681.88 2669.65 53.94 o 19 0 0 0.19 -17.77 17.77 o 20 0 0 1015.43 1132.54 23.68 o 1 1 0 0.13 1.21 2.39 o 2 1 0 492.92 513.57 7.40 o 3 1 0 0.20 0.07 2.53 o 4 1 0 4675.62 4487.49 52.28 o 5 1 0 0.78 -0.70 6.32 o 6 1 0 406.29 549.45 115.86 o 7 1 0 0.27 3.14 4.43 o 8 1 0 2537.36 2571.08 31.24 o 9 1 0 0.32 -1.96 5.65 o 10 1 0 2600.15 2904.11 56.50 o 11 1 0 0.01 2.70 12.14 o 12 1 0 51.37 66.33 12.31 o 13 1 0 0.65 -9.90 9.90 o 14 1 0 1.74 0.08 11.33 o 15 1 0 0.23 -0.49 11.24 o 16 1 0 254.87 262.05 11.36 o 17 1 0 0.00 -17.78 18.29 o 18 1 0 21.07 35.44 8.70 o 19 1 0 0.07 23.43 10.64 o 20 1 0 6.36 23.57 15.93 o 0 2 0 6218.76 7076.50 35.40 o 1 2 0 0.12 26.98 3.59 o 2 2 0 6197.88 6440.89 123.83 o 3 2 0 0.62 15.51 1.93 o 4 2 0 18826.47 18309.37 189.70 o 5 2 0 0.00 30.32 19.49 o 6 2 0 10864.30 9709.11 53.37 o 7 2 0 0.02 7.78 7.86 o 8 2 0 9866.35 9053.71 59.35 o 9 2 0 0.00 -3.71 6.38 o 10 2 0 9834.72 9232.32 215.91 o 11 2 0 0.00 9.91 6.06 o 12 2 0 8255.23 8064.48 70.58 o 13 2 0 0.00 1.19 9.77 o 14 2 0 7312.34 7218.22 149.60 o 15 2 0 0.00 -31.14 35.04 o 16 2 0 2295.49 2321.81 76.44 o 17 2 0 0.01 -9.45 13.58 o 18 2 0 855.36 891.33 45.34 o 19 2 0 0.24 9.64 20.68 o 20 2 0 719.81 890.54 51.66 o 1 3 0 0.37 14.19 1.45 o 2 3 0 23003.92 23787.00 633.33 o 3 3 0 0.03 3.45 2.41 o 4 3 0 3278.72 3282.00 34.39 o 5 3 0 0.28 4.01 4.44 o 6 3 0 1044.05 1149.89 19.14 o 7 3 0 0.38 3.62 6.50 o 8 3 0 407.89 456.72 9.55 o 9 3 0 0.03 11.97 5.47 o 10 3 0 53.72 68.14 10.43 o 11 3 0 0.00 -0.03 8.46 o 12 3 0 437.84 416.73 32.50 o 13 3 0 0.07 -0.51 8.46 o 14 3 0 295.19 287.50 10.52 o 15 3 0 0.04 -2.39 11.25 o 16 3 0 680.27 664.58 15.95 o 17 3 0 0.03 -6.02 19.49 o 18 3 0 6.13 4.16 9.94 o 19 3 0 0.07 -10.38 28.89 o 20 3 0 20.86 21.59 16.79 o 0 4 0 23557.09 23356.22 92.43 o 1 4 0 0.16 3.93 3.38 o 2 4 0 29015.26 29376.89 649.13 o 3 4 0 0.46 1.56 4.79 o 4 4 0 9935.90 10129.18 146.76 o 5 4 0 0.04 3.76 6.50 o 6 4 0 26960.47 27261.99 175.76 o 7 4 0 0.00 3.62 6.50 o 8 4 0 31427.38 32210.28 118.38 o 9 4 0 0.01 -3.54 7.39 o 10 4 0 11302.64 11146.21 77.05 o 11 4 0 0.02 -6.66 8.18 o 12 4 0 7578.65 7259.54 125.94 o 13 4 0 0.00 0.26 15.38 o 14 4 0 2854.68 2876.16 48.13 o 15 4 0 0.00 14.65 14.53 o 16 4 0 816.75 839.78 18.31 o 17 4 0 0.34 -0.10 12.40 o 18 4 0 925.34 1000.81 48.08 o 19 4 0 0.16 -2.74 15.23 o 20 4 0 1583.36 1667.03 35.68 o 1 5 0 0.05 9.07 3.98 o 2 5 0 21647.77 22892.45 113.49 o 3 5 0 1.17 3.42 5.08 o 4 5 0 1886.06 2177.98 25.37 o 5 5 0 0.01 -10.13 17.27 o 6 5 0 1542.77 1660.58 25.22 o 7 5 0 0.31 15.61 4.40 o 8 5 0 1741.83 1898.31 30.07 o 9 5 0 0.00 -3.13 6.51 o 10 5 0 0.36 3.91 8.03 o 11 5 0 0.05 1.03 8.42 o 12 5 0 66.93 72.25 6.77 o 13 5 0 0.01 -4.23 17.95 o 14 5 0 3.07 -8.25 9.49 o 15 5 0 0.00 -11.63 11.63 o 16 5 0 2.65 -6.58 12.30 o 17 5 0 0.09 -14.00 14.00 o 18 5 0 13.99 20.39 11.61 o 19 5 0 0.02 -9.12 15.45 o 20 5 0 6.40 -8.72 17.16 o 0 6 0 17349.03 17535.39 97.73 o 1 6 0 0.36 17.86 7.18 o 2 6 0 48168.98 48821.24 660.97 o 3 6 0 0.05 4.56 5.19 o 4 6 0 14772.16 15540.33 220.02 o 5 6 0 0.75 14.58 4.18 o 6 6 0 8218.01 8276.52 57.81 o 7 6 0 1.04 7.64 5.10 o 8 6 0 11184.49 11243.04 74.48 o 9 6 0 0.04 17.13 8.18 o 10 6 0 6043.22 5946.67 98.31 o 11 6 0 0.14 17.41 20.68 o 12 6 0 3700.28 3532.63 51.01 o 13 6 0 0.00 -3.64 11.24 o 14 6 0 1748.95 1771.24 32.79 o 15 6 0 0.00 0.08 20.17 o 16 6 0 3866.86 4021.45 64.64 o 17 6 0 0.00 -7.99 14.48 o 18 6 0 2029.88 2097.37 42.00 o 19 6 0 0.02 -20.17 24.44 o 1 7 0 0.35 8.01 5.06 o 2 7 0 113.45 139.69 5.08 o 3 7 0 0.22 8.03 5.19 o 4 7 0 169.87 196.02 13.68 o 5 7 0 0.06 0.38 5.79 o 6 7 0 682.36 659.72 13.06 o 7 7 0 0.41 7.76 7.37 o 8 7 0 1290.74 1399.17 45.91 o 9 7 0 0.09 12.38 8.21 o 10 7 0 656.37 602.52 15.91 o 11 7 0 0.01 -7.22 8.66 o 12 7 0 1092.75 1114.92 24.99 o 13 7 0 0.19 -4.89 9.49 o 14 7 0 12.14 24.89 13.05 o 15 7 0 0.24 18.26 13.17 o 16 7 0 2.48 0.91 13.86 o 17 7 0 0.30 -13.55 13.55 o 18 7 0 120.29 123.95 11.36 o 19 7 0 0.03 -16.63 16.63 o 0 8 0 722.63 578.93 17.80 o 1 8 0 0.03 5.30 6.04 o 2 8 0 10135.40 10001.21 61.95 o 3 8 0 0.02 8.03 6.53 o 4 8 0 15721.07 16457.36 222.89 o 5 8 0 0.05 6.73 7.61 o 6 8 0 6638.06 7113.15 59.36 o 7 8 0 0.06 0.47 7.97 o 8 8 0 6264.27 6384.14 61.11 o 9 8 0 0.00 2.14 16.58 o 10 8 0 7496.81 7485.43 71.53 o 11 8 0 0.00 -9.68 15.56 o 12 8 0 4113.80 4028.81 56.60 o 13 8 0 0.01 3.12 9.23 o 14 8 0 2329.95 2350.42 55.36 o 15 8 0 0.14 -11.67 22.05 o 16 8 0 1885.62 1962.28 38.38 o 17 8 0 0.06 -14.96 14.96 o 18 8 0 1074.71 1166.12 24.32 o 1 9 0 0.67 -2.61 6.84 o 2 9 0 697.21 799.36 16.22 o 3 9 0 1.52 7.86 3.74 o 4 9 0 487.97 554.63 25.15 o 5 9 0 0.61 1.81 7.85 o 6 9 0 1341.24 1330.57 59.44 o 7 9 0 0.01 -1.20 8.37 o 8 9 0 32.83 27.83 6.27 o 9 9 0 0.40 9.86 11.11 o 10 9 0 1254.77 1226.51 26.26 o 11 9 0 0.07 9.93 7.61 o 12 9 0 1154.03 1170.55 43.65 o 13 9 0 0.03 -3.18 12.69 o 14 9 0 10.80 26.71 8.79 o 15 9 0 0.03 -2.49 19.49 o 16 9 0 0.60 -2.07 13.68 o 17 9 0 0.32 -17.20 20.17 o 18 9 0 22.68 14.18 18.25 o 0 10 0 10532.65 11322.28 104.93 o 1 10 0 0.85 9.17 8.21 o 2 10 0 9888.11 10204.71 71.53 o 3 10 0 0.20 16.72 5.98 o 4 10 0 18310.03 18723.96 106.00 o 5 10 0 0.05 7.54 11.11 o 6 10 0 9261.28 9581.03 75.78 o 7 10 0 0.10 -5.63 9.90 o 8 10 0 5504.96 5709.87 62.33 o 9 10 0 0.07 1.56 11.57 o 10 10 0 8934.93 8952.16 92.61 o 11 10 0 0.32 -0.25 29.91 o 12 10 0 3096.01 3098.70 111.15 o 13 10 0 0.49 -12.58 13.29 o 14 10 0 1001.11 1005.10 28.58 o 15 10 0 0.25 21.82 14.55 o 16 10 0 1260.04 1393.63 34.91 o 17 10 0 0.01 27.26 17.76 o 1 11 0 0.00 -4.59 10.60 o 2 11 0 45.16 43.26 5.68 o 3 11 0 0.02 -9.06 9.06 o 4 11 0 34.90 13.18 10.85 o 5 11 0 0.33 12.70 9.42 o 6 11 0 554.74 518.13 33.53 o 7 11 0 0.02 13.71 10.85 o 8 11 0 633.13 649.51 15.91 o 9 11 0 0.00 -10.47 15.73 o 10 11 0 242.53 247.47 11.23 o 11 11 0 0.04 -9.24 11.88 o 12 11 0 2.92 -5.52 11.82 o 13 11 0 0.01 8.06 13.16 o 14 11 0 62.14 57.67 13.68 o 15 11 0 0.04 9.09 15.10 o 16 11 0 124.59 126.40 12.65 o 0 12 0 8733.77 8745.38 104.43 o 1 12 0 0.15 16.60 7.34 o 2 12 0 4784.27 4952.29 56.06 o 3 12 0 0.00 -0.43 10.36 o 4 12 0 4292.78 4491.92 54.93 o 5 12 0 0.49 8.86 11.00 o 6 12 0 1849.88 1850.06 39.75 o 7 12 0 0.08 17.33 12.06 o 8 12 0 1506.24 1576.33 30.51 o 9 12 0 0.16 2.31 13.27 o 10 12 0 2959.71 2896.50 52.86 o 11 12 0 0.00 -13.90 13.90 o 12 12 0 2369.08 2265.38 53.12 o 13 12 0 0.09 18.71 11.18 o 14 12 0 2093.55 2037.71 102.77 o 15 12 0 0.29 2.94 16.19 o 1 13 0 0.01 4.64 16.92 o 2 13 0 27.72 47.29 15.73 o 3 13 0 0.97 1.37 11.11 o 4 13 0 510.14 475.07 12.81 o 5 13 0 0.18 6.84 10.59 o 6 13 0 2026.80 2001.59 41.07 o 7 13 0 0.08 14.77 12.02 o 8 13 0 49.25 57.91 21.37 o 9 13 0 0.03 -0.05 13.53 o 10 13 0 177.07 171.19 12.99 o 11 13 0 0.42 -7.38 14.53 o 12 13 0 0.63 -13.47 13.47 o 13 13 0 0.23 -10.51 23.25 o 14 13 0 35.22 54.23 10.51 o 0 14 0 3873.74 3853.27 77.61 o 1 14 0 0.24 14.04 11.45 o 2 14 0 6039.14 5865.29 68.15 o 3 14 0 0.41 7.00 12.14 o 4 14 0 6850.51 6619.75 74.17 o 5 14 0 0.17 -10.83 13.89 o 6 14 0 3803.18 3799.04 69.69 o 7 14 0 0.03 3.87 14.10 o 8 14 0 2560.93 2756.24 51.87 o 9 14 0 0.02 22.93 14.38 o 10 14 0 1923.40 1874.54 38.14 o 11 14 0 0.05 9.65 19.66 o 12 14 0 1842.53 1930.82 40.32 o 13 14 0 0.00 19.05 16.60 o 1 15 0 0.31 -3.08 12.54 o 2 15 0 1.04 -12.41 12.41 o 3 15 0 0.12 7.83 9.01 o 4 15 0 3.24 19.95 40.51 o 5 15 0 0.17 10.81 12.43 o 6 15 0 83.70 73.99 9.55 o 7 15 0 0.29 -3.29 14.36 o 8 15 0 775.12 702.41 18.65 o 9 15 0 0.06 -4.47 14.14 o 10 15 0 6.43 7.56 14.50 o 11 15 0 0.06 0.96 15.91 o 0 16 0 1914.96 1900.13 49.33 o 1 16 0 0.09 6.57 14.14 o 2 16 0 1907.21 1996.01 36.45 o 3 16 0 0.00 -8.81 14.19 o 4 16 0 2155.02 2159.19 38.64 o 5 16 0 0.41 15.87 14.50 o 6 16 0 4270.43 4243.12 104.54 o 7 16 0 0.26 22.44 13.33 o 8 16 0 2297.11 2307.08 55.16 o 9 16 0 0.03 9.22 14.98 o 10 16 0 691.36 704.46 25.14 o 1 17 0 0.03 23.02 14.04 o 2 17 0 39.20 24.63 8.32 o 3 17 0 0.02 4.62 13.85 o 4 17 0 4.68 14.95 15.52 o 5 17 0 0.07 10.83 11.01 o 6 17 0 4.42 9.80 16.56 o 7 17 0 0.00 -9.57 14.59 o -20 1 1 683.84 684.56 26.68 o -19 1 1 723.74 749.26 27.37 o -18 1 1 1604.75 1719.47 50.68 o -17 1 1 29.15 13.33 19.49 o -16 1 1 3605.73 3425.85 78.62 o -15 1 1 73.21 48.55 11.97 o -14 1 1 6350.06 6017.70 95.14 o -13 1 1 1754.88 1630.64 48.67 o -12 1 1 4775.43 4414.46 74.37 o -11 1 1 1180.29 1089.94 29.46 o -10 1 1 4537.31 3938.91 63.06 o -9 1 1 5849.68 5563.13 69.84 o -8 1 1 8452.34 7695.44 76.58 o -7 1 1 2093.22 1881.35 35.74 o -6 1 1 9970.87 9516.28 73.42 o -5 1 1 4267.57 3916.99 42.63 o -4 1 1 18813.95 18173.95 84.18 o -3 1 1 4137.99 3690.51 33.11 o -2 1 1 39438.63 40189.50 104.78 o -1 1 1 4092.50 4199.40 28.81 o 0 1 1 46206.95 41977.75 97.94 o 1 1 1 4195.64 4340.50 29.49 o 2 1 1 39002.08 40787.59 107.49 o 3 1 1 3958.54 3853.48 34.43 o 4 1 1 18758.08 18546.49 85.64 o 5 1 1 4251.60 4052.96 43.29 o 6 1 1 10176.60 9502.40 72.66 o 7 1 1 2047.05 1930.52 35.72 o 8 1 1 8327.31 7873.35 76.85 o 9 1 1 5798.92 5775.65 70.15 o 10 1 1 4559.25 4032.09 63.05 o 11 1 1 1184.70 1115.24 29.46 o 12 1 1 4730.25 4564.78 76.07 o 13 1 1 1803.13 1812.97 52.44 o 14 1 1 6436.73 6630.74 100.30 o 15 1 1 76.48 30.77 23.25 o 16 1 1 3638.77 3924.84 84.79 o 17 1 1 27.67 25.64 21.54 o 18 1 1 1681.05 1744.90 52.40 o 19 1 1 717.63 766.36 28.05 o 20 1 1 688.19 728.68 28.05 o -20 2 1 38.43 24.62 23.93 o -19 2 1 32.00 46.16 14.36 o -18 2 1 107.58 116.94 15.39 o -17 2 1 201.20 218.17 16.07 o -16 2 1 8.83 -2.74 17.78 o -15 2 1 565.28 523.78 19.16 o -14 2 1 94.94 110.78 11.63 o -13 2 1 0.01 7.52 15.38 o -12 2 1 4.06 -8.89 11.97 o -11 2 1 229.72 270.19 11.97 o -10 2 1 0.70 2.74 6.84 o -9 2 1 55.92 37.95 7.18 o -8 2 1 798.39 848.95 21.57 o -7 2 1 744.24 800.72 19.52 o -6 2 1 24.59 25.64 4.10 o -5 2 1 21.94 31.46 3.42 o -4 2 1 1639.14 1495.13 24.76 o -3 2 1 4991.59 4917.78 40.47 o -2 2 1 52.73 60.87 3.08 o -1 2 1 1361.71 1228.76 17.56 o 0 2 1 0.58 12.31 2.05 o 1 2 1 1306.34 1263.57 17.90 o 2 2 1 53.28 67.37 3.08 o 3 2 1 4861.65 5314.55 42.85 o 4 2 1 1568.25 1602.91 25.78 o 5 2 1 17.51 27.01 3.76 o 6 2 1 27.02 30.43 3.76 o 7 2 1 719.58 828.35 24.31 o 8 2 1 763.78 857.05 21.91 o 9 2 1 51.08 52.31 6.50 o 10 2 1 2.14 1.71 11.28 o 11 2 1 241.83 268.48 12.31 o 12 2 1 4.44 14.70 14.36 o 13 2 1 0.01 13.68 14.70 o 14 2 1 108.32 110.10 11.63 o 15 2 1 582.68 555.26 20.18 o 16 2 1 10.38 -17.78 17.78 o 17 2 1 222.08 256.47 17.44 o 18 2 1 119.56 109.07 15.39 o 19 2 1 42.02 43.76 27.01 o 20 2 1 29.99 8.55 24.62 o -20 3 1 763.12 849.51 29.08 o -19 3 1 589.61 636.96 24.97 o -18 3 1 646.90 731.77 25.32 o -17 3 1 502.10 508.31 20.87 o -16 3 1 467.33 513.10 19.50 o -15 3 1 136.21 111.47 12.65 o -14 3 1 1500.24 1405.41 38.36 o -13 3 1 1574.41 1347.48 38.03 o -12 3 1 6643.86 6179.28 88.70 o -11 3 1 4343.73 4258.27 70.90 o -10 3 1 11273.86 10766.13 104.84 o -9 3 1 504.92 460.60 14.37 o -8 3 1 13742.36 13171.37 103.61 o -7 3 1 786.59 669.21 18.49 o -6 3 1 20289.99 20106.29 112.28 o -5 3 1 2479.51 2259.27 34.42 o -4 3 1 13654.89 13206.21 77.67 o -3 3 1 1666.14 1531.03 24.42 o -2 3 1 10826.07 10800.27 60.90 o -1 3 1 18697.39 19505.54 80.20 o 0 3 1 17230.10 17035.77 74.01 o 1 3 1 18361.92 18674.59 78.89 o 2 3 1 10692.29 10917.44 62.21 o 3 3 1 1638.23 1679.02 25.78 o 4 3 1 13386.98 13701.38 79.97 o 5 3 1 2429.34 2418.31 35.79 o 6 3 1 20194.73 20839.25 113.84 o 7 3 1 782.68 686.28 18.84 o 8 3 1 13504.58 13722.73 104.52 o 9 3 1 496.55 416.09 12.66 o 10 3 1 10853.68 10828.61 105.06 o 11 3 1 4219.84 4465.20 71.22 o 12 3 1 6525.39 6209.91 90.05 o 13 3 1 1549.35 1484.40 38.71 o 14 3 1 1462.57 1423.78 40.07 o 15 3 1 123.00 131.64 12.99 o 16 3 1 491.45 509.68 20.18 o 17 3 1 500.07 501.81 21.21 o 18 3 1 703.02 778.68 26.00 o 19 3 1 652.39 692.07 26.68 o 20 3 1 773.04 895.70 31.13 o -20 4 1 36.21 37.61 14.36 o -19 4 1 11.54 -21.88 21.88 o -18 4 1 175.93 140.54 16.41 o -17 4 1 616.45 586.03 22.58 o -16 4 1 70.99 81.03 12.31 o -15 4 1 5.68 19.49 15.04 o -14 4 1 7.23 16.75 15.04 o -13 4 1 5.02 -12.31 12.31 o -12 4 1 209.15 199.03 13.00 o -11 4 1 37.27 42.05 8.55 o -10 4 1 29.41 34.87 7.52 o -9 4 1 0.45 7.18 9.57 o -8 4 1 8.79 22.56 5.81 o -7 4 1 70.09 60.86 6.15 o -6 4 1 145.71 133.38 6.84 o -5 4 1 58.73 54.37 4.45 o -4 4 1 123.52 123.12 5.13 o -3 4 1 374.94 410.04 11.64 o -2 4 1 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