#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016956.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_2016956_Fobs loop_ _publ_author_name 'Yang, Ming-Hua' _publ_section_title ; A novel three-dimensional copper(I) coordination polymer constructed from a copper--bromide net and nicotinic acid ligands ; _journal_coeditor_code FN3010 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m59 _journal_page_last m61 _journal_volume 65 _journal_year 2009 _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 93.001 _cell_angle_gamma 90.000 _cell_length_a 3.8738 _cell_length_b 30.3790 _cell_length_c 6.3055 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file fn3010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 189.34 _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 25055.57 24642.35 234.37 o 4 0 0 2666.20 2696.84 48.09 o 1 1 0 419.97 528.31 7.50 o 2 1 0 266.37 322.11 8.97 o 3 1 0 2.23 4.49 3.63 o 4 1 0 11.89 35.94 6.97 o 1 2 0 2537.43 2851.88 23.84 o 2 2 0 22008.10 21405.97 138.82 o 3 2 0 13.99 8.19 3.65 o 4 2 0 2201.92 2211.06 30.16 o 1 3 0 3500.33 4558.38 35.29 o 2 3 0 180.72 188.14 5.97 o 3 3 0 266.21 240.72 7.88 o 4 3 0 107.56 121.21 9.19 o 0 4 0 15427.75 14241.36 151.27 o 1 4 0 1156.48 1353.46 13.73 o 2 4 0 7808.11 7503.62 51.98 o 3 4 0 38.94 44.72 4.92 o 4 4 0 1375.86 1450.83 25.33 o 1 5 0 2360.12 2117.84 19.40 o 2 5 0 6.13 14.51 2.86 o 3 5 0 82.13 66.60 5.79 o 4 5 0 78.55 74.83 9.05 o 0 6 0 8373.54 8817.43 130.86 o 1 6 0 845.62 931.91 14.86 o 2 6 0 3774.66 3676.08 30.42 o 3 6 0 428.20 382.95 11.00 o 4 6 0 383.79 401.59 15.46 o 1 7 0 1797.04 1583.73 20.39 o 2 7 0 344.33 385.23 8.10 o 3 7 0 649.03 651.07 13.60 o 4 7 0 24.91 13.45 6.51 o 0 8 0 117.19 90.88 7.07 o 1 8 0 1.42 -2.97 5.38 o 2 8 0 92.05 98.89 4.90 o 3 8 0 132.88 146.76 7.90 o 4 8 0 3.17 6.10 7.20 o 1 9 0 119.80 31.34 3.70 o 2 9 0 132.22 162.04 5.91 o 3 9 0 611.14 612.63 14.19 o 4 9 0 0.15 -1.17 7.67 o 0 10 0 1270.39 1141.27 24.91 o 1 10 0 159.30 174.90 6.36 o 2 10 0 455.07 423.01 8.93 o 3 10 0 1.51 -0.77 4.24 o 4 10 0 221.58 248.73 15.47 o 1 11 0 707.22 654.24 14.12 o 2 11 0 49.82 64.13 4.94 o 3 11 0 196.19 193.23 9.88 o 4 11 0 8.97 21.82 9.03 o 0 12 0 9520.35 9719.18 124.25 o 1 12 0 216.64 253.62 8.52 o 2 12 0 4981.23 4817.50 43.20 o 3 12 0 313.04 297.05 14.19 o 4 12 0 742.75 779.99 24.38 o 1 13 0 522.42 703.99 21.56 o 2 13 0 5.89 24.98 4.33 o 3 13 0 26.57 33.14 6.75 o 4 13 0 0.05 19.22 9.78 o 0 14 0 27348.00 27286.46 259.53 o 1 14 0 68.87 89.81 6.32 o 2 14 0 9203.01 9117.59 77.16 o 3 14 0 96.72 106.49 9.08 o 4 14 0 1453.69 1462.72 32.79 o 1 15 0 722.31 775.92 16.88 o 2 15 0 520.31 553.25 13.71 o 3 15 0 30.43 22.38 6.44 o 4 15 0 34.41 56.35 12.54 o 0 16 0 19234.09 19640.20 212.37 o 1 16 0 45.19 66.94 6.44 o 2 16 0 12407.17 12103.97 111.61 o 3 16 0 29.34 15.72 6.49 o 4 16 0 1494.33 1584.31 61.52 o 1 17 0 1.87 -0.35 4.29 o 2 17 0 0.58 29.13 6.74 o 3 17 0 51.94 32.18 7.29 o 4 17 0 55.97 76.05 13.92 o 0 18 0 27148.04 26892.56 285.94 o 1 18 0 116.96 129.32 8.73 o 2 18 0 10340.94 9945.92 103.67 o 3 18 0 0.12 -0.42 6.03 o 4 18 0 1230.92 1305.64 38.47 o 1 19 0 563.89 537.84 15.31 o 2 19 0 51.41 65.08 8.79 o 3 19 0 4.72 2.04 7.33 o 4 19 0 25.76 31.34 13.19 o 0 20 0 8688.44 9052.41 119.89 o 1 20 0 2.92 -1.50 5.11 o 2 20 0 4496.72 4404.32 57.46 o 3 20 0 5.13 1.78 8.25 o 4 20 0 627.06 639.65 29.99 o 1 21 0 54.91 77.92 8.14 o 2 21 0 609.60 580.64 19.45 o 3 21 0 208.93 222.88 16.67 o 4 21 0 14.57 12.67 14.34 o 0 22 0 3575.84 3852.76 69.46 o 1 22 0 19.66 7.86 7.01 o 2 22 0 646.95 647.56 33.23 o 3 22 0 47.48 21.77 13.98 o 4 22 0 201.03 183.36 23.32 o 1 23 0 245.26 232.87 13.51 o 2 23 0 51.04 37.67 10.16 o 3 23 0 288.60 326.70 24.56 o 0 24 0 5.69 4.75 8.89 o 1 24 0 425.89 440.16 16.54 o 2 24 0 347.38 343.48 17.27 o 3 24 0 41.43 51.40 13.91 o 1 25 0 884.77 879.51 30.61 o 2 25 0 9.91 14.20 8.08 o 3 25 0 154.39 205.66 21.67 o 0 26 0 27.52 27.86 10.81 o 1 26 0 357.38 291.39 18.16 o 2 26 0 60.40 68.86 10.97 o 3 26 0 36.40 20.71 13.65 o 1 27 0 44.97 48.19 9.43 o 2 27 0 4.94 -9.20 8.42 o 3 27 0 6.35 22.94 13.99 o 0 28 0 307.84 313.63 22.66 o 1 28 0 181.21 202.30 17.05 o 2 28 0 801.47 812.82 54.78 o 3 28 0 2.01 8.85 13.64 o 1 29 0 60.11 59.75 11.84 o 2 29 0 46.69 29.90 13.32 o 3 29 0 5.48 16.06 14.85 o 0 30 0 4632.25 4762.73 88.16 o 1 30 0 6.04 6.86 9.25 o 2 30 0 1521.05 1417.10 45.33 o 3 30 0 48.29 41.32 16.43 o 1 31 0 114.07 110.82 14.47 o 2 31 0 1.30 11.64 14.16 o 0 32 0 2821.82 2904.58 75.22 o 1 32 0 35.62 43.87 12.24 o 2 32 0 1801.51 1649.98 58.05 o 1 33 0 107.86 115.42 21.15 o 2 33 0 28.01 31.60 17.97 o 0 34 0 2871.09 3009.82 78.96 o 1 34 0 2.05 12.48 15.16 o 2 34 0 1269.75 1187.35 51.79 o 1 35 0 43.12 47.81 17.01 o 2 35 0 33.58 33.12 22.65 o 0 36 0 1682.33 1714.74 70.42 o 1 36 0 1.80 -4.93 14.91 o 1 37 0 23.99 33.03 17.63 o 0 38 0 264.05 235.52 42.79 o 1 38 0 4.67 -7.93 25.83 o -3 0 1 465.34 492.62 19.14 o -1 0 1 644.57 520.95 12.82 o 1 0 1 35848.93 35758.36 302.05 o 3 0 1 1474.61 1441.41 27.70 o -4 1 1 105.03 110.03 10.70 o -3 1 1 2086.97 1993.88 27.61 o -2 1 1 304.93 308.15 7.30 o -1 1 1 18256.18 18269.12 153.08 o 0 1 1 706.48 747.21 7.37 o 1 1 1 29753.35 30501.22 182.50 o 2 1 1 10.87 17.70 2.79 o 3 1 1 4182.62 4089.36 35.02 o 4 1 1 14.68 22.17 6.27 o -4 2 1 39.10 45.71 8.19 o -3 2 1 48.24 54.16 6.04 o -2 2 1 159.52 169.10 5.98 o -1 2 1 1123.75 910.00 12.71 o 0 2 1 3553.54 4256.13 32.40 o 1 2 1 501.60 800.83 9.50 o 2 2 1 106.12 114.13 6.09 o 3 2 1 1204.26 1163.46 16.30 o 4 2 1 4.25 7.56 5.85 o -4 3 1 538.91 551.01 22.71 o -3 3 1 2579.89 2538.98 28.61 o -2 3 1 5356.25 5232.27 46.16 o -1 3 1 15179.95 15230.95 106.81 o 0 3 1 1291.96 1216.37 9.67 o 1 3 1 10747.24 10810.54 73.05 o 2 3 1 134.04 103.42 4.56 o 3 3 1 3254.09 3224.16 30.23 o 4 3 1 257.03 271.48 11.87 o -4 4 1 124.77 145.76 11.60 o -3 4 1 95.49 102.58 6.83 o -2 4 1 53.30 34.86 3.81 o -1 4 1 28.17 67.60 3.83 o 0 4 1 120.54 61.47 2.24 o 1 4 1 14.88 50.47 2.40 o 2 4 1 1427.09 1595.79 16.43 o 3 4 1 103.02 107.67 6.27 o 4 4 1 1.37 6.71 5.90 o -4 5 1 1828.50 1776.18 35.70 o -3 5 1 1295.73 1271.37 19.03 o -2 5 1 6469.59 6174.36 51.29 o -1 5 1 3501.31 3510.45 29.50 o 0 5 1 22769.67 22539.52 181.39 o 1 5 1 4084.18 4142.50 31.07 o 2 5 1 8407.67 8469.12 58.21 o 3 5 1 1456.30 1388.05 17.97 o 4 5 1 320.66 398.04 14.17 o -4 6 1 61.03 74.80 10.71 o -3 6 1 43.16 38.28 5.15 o -2 6 1 108.59 165.30 6.74 o -1 6 1 640.94 604.32 9.08 o 0 6 1 160.33 296.94 6.52 o 1 6 1 168.16 175.92 4.22 o 2 6 1 249.81 252.29 7.89 o 3 6 1 82.14 69.34 5.52 o 4 6 1 43.12 54.17 9.00 o -4 7 1 1639.79 1666.91 34.72 o -3 7 1 1.41 4.80 3.92 o -2 7 1 14025.62 13763.64 102.65 o -1 7 1 974.48 1024.02 12.73 o 0 7 1 27167.24 26628.85 203.06 o 1 7 1 463.13 456.55 8.14 o 2 7 1 8328.94 8261.18 59.34 o 3 7 1 15.50 14.30 4.16 o 4 7 1 837.05 916.84 23.63 o -4 8 1 102.44 133.19 12.95 o -3 8 1 2.16 3.01 4.13 o -2 8 1 164.30 156.25 6.87 o -1 8 1 2384.83 2587.30 24.39 o 0 8 1 428.10 333.38 7.15 o 1 8 1 47.44 65.79 4.77 o 2 8 1 2.40 14.57 3.36 o 3 8 1 1.24 4.61 3.82 o 4 8 1 41.03 76.35 12.66 o -4 9 1 1446.60 1455.71 36.73 o -3 9 1 58.25 60.25 6.18 o -2 9 1 10312.11 10102.00 79.03 o -1 9 1 1202.53 1292.14 15.44 o 0 9 1 17417.01 16596.74 130.11 o 1 9 1 2.68 3.54 2.16 o 2 9 1 5689.63 5680.79 56.00 o 3 9 1 5.49 2.63 4.14 o 4 9 1 954.38 1051.17 31.47 o -4 10 1 186.19 195.58 18.99 o 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2617.41 37.09 o 2 21 1 592.74 616.21 21.33 o 3 21 1 166.08 171.89 23.53 o 4 21 1 211.66 232.29 29.55 o -4 22 1 23.71 38.64 17.64 o -3 22 1 0.49 -11.69 8.13 o -2 22 1 27.44 33.70 7.77 o -1 22 1 328.99 350.21 15.80 o 0 22 1 8.19 24.24 6.59 o 1 22 1 23.68 38.03 7.13 o 2 22 1 2.95 9.83 8.32 o 3 22 1 6.16 8.91 10.63 o -3 23 1 104.08 91.99 12.84 o -2 23 1 3236.55 3180.97 46.35 o -1 23 1 67.28 48.63 8.40 o 0 23 1 5889.08 5949.70 66.98 o 1 23 1 507.81 496.90 22.13 o 2 23 1 1708.88 1687.76 40.13 o 3 23 1 415.79 372.37 41.02 o -3 24 1 30.88 16.09 10.71 o -2 24 1 54.50 61.02 10.39 o -1 24 1 26.34 3.63 7.45 o 0 24 1 170.83 229.39 13.10 o 1 24 1 353.40 377.11 14.75 o 2 24 1 173.10 205.99 20.91 o 3 24 1 6.38 -0.97 11.66 o -3 25 1 18.75 23.66 13.97 o -2 25 1 3207.21 3280.70 51.37 o -1 25 1 1.29 -7.43 7.11 o 0 25 1 6611.78 6789.24 80.88 o 1 25 1 13.52 19.74 6.89 o 2 25 1 3238.24 2987.04 57.67 o 3 25 1 12.20 12.29 11.88 o -3 26 1 70.21 87.72 17.16 o -2 26 1 2.41 -1.79 7.23 o -1 26 1 79.80 84.22 11.92 o 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