#------------------------------------------------------------------------------ #$Date: 2012-02-04 18:30:22 +0200 (Sat, 04 Feb 2012) $ #$Revision: 32116 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/4/4315352.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4315352 loop_ _publ_author_name 'Glen E. Alliger' 'Peter M\"uller' 'Christopher C. Cummins' 'Daniel G. Nocera' _publ_section_title ; Cofacial Dicobalt Complex of a Binucleating Hexacarboxamide Cryptand Ligand ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 3697 _journal_page_last 3699 _journal_volume 49 _journal_year 2010 _chemical_formula_sum 'C119 H176 Co2 K3 N9 O35.5' _chemical_formula_weight 2535.85 _chemical_name_systematic ; ? ; _space_group_IT_number 2 _symmetry_cell_setting Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 93.1230(10) _cell_angle_beta 90.3350(10) _cell_angle_gamma 115.4030(10) _cell_formula_units_Z 2 _cell_length_a 15.0760(3) _cell_length_b 17.0426(3) _cell_length_c 29.1340(5) _cell_measurement_reflns_used 9851 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 68.26 _cell_measurement_theta_min 2.88 _cell_volume 6748.2(2) # FCF File # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # _shelx_F_squared_multiplier 1.000 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 _refln_sint/lambda -1 0 0 2056.87 789.79 13.52 o 0.03673 2 0 0 59434.63 68914.85 772.27 o 0.07347 3 0 0 559.67 973.15 12.93 o 0.11020 4 0 0 5421.55 6563.73 78.55 o 0.14694 5 0 0 6024.01 5626.11 74.36 o 0.18367 6 0 0 6708.92 5901.90 71.42 o 0.22041 7 0 0 329.57 381.47 11.18 o 0.25714 8 0 0 336.45 180.08 9.80 o 0.29388 9 0 0 6.41 34.76 11.55 o 0.33061 10 0 0 1167.04 1099.48 24.39 o 0.36734 11 0 0 98.19 166.74 19.50 o 0.40408 12 0 0 8.10 14.35 9.50 o 0.44081 13 0 0 2.91 20.13 10.00 o 0.47755 14 0 0 138.40 146.61 12.82 o 0.51428 15 0 0 131.50 132.42 10.28 o 0.55102 16 0 0 84.52 92.59 11.09 o 0.58775 -16 1 0 371.84 403.96 18.29 o 0.57451 -15 1 0 28.92 52.99 12.09 o 0.53783 14 -1 0 810.98 806.91 25.30 o 0.50115 -13 1 0 46.33 104.01 12.02 o 0.46449 -12 1 0 21.84 21.23 10.02 o 0.42783 -11 1 0 18.34 24.42 17.36 o 0.39119 -10 1 0 1719.73 1659.21 37.54 o 0.35457 -9 1 0 436.50 451.40 15.09 o 0.31798 -8 1 0 122.39 124.98 8.80 o 0.28142 -7 1 0 27.25 48.54 6.54 o 0.24492 -6 1 0 97.48 158.55 11.14 o 0.20850 -5 1 0 329.21 603.69 13.06 o 0.17221 -4 1 0 8190.59 9791.56 109.20 o 0.13615 -3 1 0 395.30 275.22 7.63 o 0.10060 -2 1 0 2904.82 4999.84 62.03 o 0.06634 -1 1 0 30490.59 23047.26 258.16 o 0.03716 0 1 0 37613.59 26578.06 335.00 o 0.03254 -1 -1 0 5659.90 3199.88 58.92 o 0.05862 2 1 0 335.17 97.38 3.92 o 0.09226 3 1 0 23141.93 20560.12 239.88 o 0.12762 4 1 0 137.30 233.66 7.70 o 0.16359 5 1 0 967.79 1435.48 23.58 o 0.19984 6 1 0 665.33 710.35 12.31 o 0.23623 7 1 0 2592.14 2741.01 35.90 o 0.27272 8 1 0 996.29 635.53 15.22 o 0.30927 9 1 0 44.59 23.17 11.99 o 0.34585 10 1 0 1598.95 1544.44 29.82 o 0.38247 11 1 0 30.15 32.19 8.92 o 0.41910 12 1 0 55.95 62.75 9.80 o 0.45575 13 1 0 6.14 19.41 10.22 o 0.49242 14 1 0 170.08 147.79 10.72 o 0.52909 15 1 0 181.21 172.84 10.76 o 0.56577 -17 2 0 224.19 260.40 15.96 o 0.59939 -16 2 0 287.40 352.96 16.21 o 0.56284 -15 2 0 271.64 276.19 14.04 o 0.52632 -14 2 0 8.44 11.82 13.55 o 0.48984 -13 2 0 446.06 362.77 13.99 o 0.45339 -12 2 0 628.13 691.03 21.45 o 0.41699 -11 2 0 8.86 0.00 19.38 o 0.38066 -10 2 0 2632.16 2449.88 59.25 o 0.34441 -9 2 0 46.61 75.12 11.34 o 0.30828 -8 2 0 5.87 26.19 7.82 o 0.27231 -7 2 0 2859.62 2501.51 32.84 o 0.23657 -6 2 0 597.63 756.57 14.97 o 0.20120 -5 2 0 1884.26 1882.07 24.30 o 0.16641 -4 2 0 11304.73 14241.26 169.81 o 0.13268 -3 2 0 5396.67 2978.11 35.60 o 0.10106 -2 2 0 776.58 1137.61 15.37 o 0.07431 -1 2 0 6987.59 7096.36 80.49 o 0.05941 0 2 0 1889.10 1819.86 24.22 o 0.06509 1 2 0 41638.43 34786.12 409.43 o 0.08742 2 2 0 10062.72 14085.07 167.28 o 0.11724 3 2 0 26617.05 20989.03 230.68 o 0.15016 4 2 0 9126.56 8067.49 104.29 o 0.18453 5 2 0 3707.78 2495.24 28.58 o 0.21966 6 2 0 1633.16 1653.80 23.92 o 0.25525 7 2 0 2242.48 2266.06 29.01 o 0.29112 8 2 0 41.62 76.68 10.98 o 0.32718 9 2 0 411.62 361.64 16.93 o 0.36338 10 2 0 430.88 438.34 19.67 o 0.39967 11 2 0 343.86 389.97 10.44 o 0.43604 12 2 0 7.71 7.45 8.38 o 0.47247 13 2 0 426.22 393.40 11.91 o 0.50894 14 2 0 204.11 247.11 12.79 o 0.54544 15 2 0 71.29 72.06 9.36 o 0.58198 -17 3 0 229.14 274.51 12.14 o 0.58914 -16 3 0 306.46 309.97 15.73 o 0.55285 -15 3 0 210.73 201.04 15.29 o 0.51662 -14 3 0 192.04 282.28 11.99 o 0.48046 -13 3 0 749.78 521.74 17.93 o 0.44440 -12 3 0 29.10 29.54 22.21 o 0.40846 -11 3 0 9.82 24.28 19.93 o 0.37268 -10 3 0 1928.30 2030.12 51.27 o 0.33710 -9 3 0 561.89 590.47 19.50 o 0.30179 -8 3 0 1636.39 1264.69 23.12 o 0.26688 -7 3 0 2299.95 2345.72 33.60 o 0.23252 -6 3 0 533.39 561.60 12.79 o 0.19902 -5 3 0 4887.99 5417.35 62.29 o 0.16688 -4 3 0 3959.37 4036.42 46.72 o 0.13706 -3 3 0 3570.03 6350.24 76.72 o 0.11147 -2 3 0 20275.47 13826.87 156.26 o 0.09360 -1 3 0 3127.64 3044.90 35.74 o 0.08830 0 3 0 2438.02 2490.86 33.52 o 0.09763 1 3 0 1644.37 2121.06 26.25 o 0.11817 2 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0.33169 -9 5 0 978.49 1045.99 25.41 o 0.29920 -8 5 0 79.27 192.25 10.40 o 0.26781 -7 5 0 134.20 139.39 8.86 o 0.23795 -6 5 0 911.26 930.21 15.73 o 0.21028 -5 5 0 630.88 502.70 10.70 o 0.18578 -4 5 0 2146.51 1687.27 22.11 o 0.16586 -3 5 0 123.13 359.27 8.38 o 0.15232 -2 5 0 5759.51 4995.91 57.13 o 0.14695 -1 5 0 9963.88 12223.21 146.34 o 0.15062 0 5 0 24193.53 23234.86 294.56 o 0.16272 1 5 0 393.48 514.60 14.64 o 0.18157 2 5 0 16518.92 15966.63 204.73 o 0.20531 3 5 0 272.15 167.34 7.19 o 0.23247 4 5 0 5160.17 4540.75 50.57 o 0.26197 5 5 0 1113.27 1166.73 19.65 o 0.29311 6 5 0 131.77 113.82 11.35 o 0.32542 7 5 0 11.54 21.08 12.00 o 0.35858 8 5 0 115.54 136.60 14.69 o 0.39238 9 5 0 220.20 263.56 10.52 o 0.42666 10 5 0 656.06 616.00 15.43 o 0.46132 11 5 0 3.88 20.04 12.59 o 0.49628 12 5 0 94.01 102.33 11.30 o 0.53148 13 5 0 82.85 72.93 9.58 o 0.56687 -17 6 0 9.60 19.31 9.09 o 0.56856 -16 6 0 34.19 54.35 12.60 o 0.53375 -15 6 0 486.77 370.60 17.35 o 0.49923 -14 6 0 6.39 0.00 12.67 o 0.46504 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