#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/77/2207785.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_2207785_Fobs loop_ _publ_author_name 'Stibrany, Robert T.' 'Schugar, Harvey J.' 'Potenza, Joseph A.' _publ_section_title ; trans-1,2-Bis(1-methylbenzimidazol-2-yl)cyclohexane monohydrate ; _journal_coeditor_code HG6277 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o140 _journal_page_last o142 _journal_volume 62 _journal_year 2006 _space_group_IT_number 33 _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.6596 _cell_length_b 14.5552 _cell_length_c 13.5470 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.6991 _[local]_cod_data_source_file hg6277IIsup2.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' me_t_cycBBIL in Pna2(1)' _shelx_refln_list_code 3 _shelx_f_calc_maximum 165.18 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 2 0 0 79.7600 1.4756 78.2694 0.0000 4 0 0 25.6534 0.6035 -25.6715 0.0000 6 0 0 8.2281 0.6126 7.2172 0.0000 8 0 0 29.1683 0.7707 -29.3497 0.0000 10 0 0 4.4655 1.0811 4.1071 0.0000 12 0 0 4.8683 1.2101 4.8954 0.0000 1 1 0 51.8463 0.5595 -51.6778 0.0000 2 1 0 27.6451 0.3318 27.2483 0.0000 3 1 0 11.1787 0.3183 10.2959 0.0000 4 1 0 11.6259 0.4774 -12.5791 0.0000 5 1 0 30.9440 0.4959 29.1938 0.0000 6 1 0 27.9024 0.4875 -27.8999 0.0000 7 1 0 4.6356 0.6905 4.4660 0.0000 8 1 0 4.1828 0.8593 -4.2106 0.0000 9 1 0 5.3423 0.6815 5.4650 0.0000 10 1 0 16.2224 0.5279 -15.2553 0.0000 11 1 0 14.1122 0.5795 -15.0607 -0.0001 12 1 0 12.4710 0.5926 -13.0936 0.0000 13 1 0 15.0446 0.6305 -14.1854 0.0000 0 2 0 65.1943 1.2102 62.8558 0.0000 1 2 0 38.2550 0.4252 -36.9764 0.0000 2 2 0 16.0290 0.2478 -15.6166 0.0000 3 2 0 58.3920 0.6438 58.6942 0.0000 4 2 0 33.3557 0.6569 -33.1915 0.0000 5 2 0 10.1976 0.3849 8.6482 0.0000 6 2 0 4.5507 0.5725 5.2055 0.0000 7 2 0 14.9302 0.4396 14.9792 0.0000 8 2 0 3.7478 0.8205 3.8206 0.0000 9 2 0 13.0706 0.5056 13.4957 0.0000 10 2 0 5.6119 0.9076 -5.8488 0.0000 11 2 0 2.3547 1.5087 2.0159 0.0000 12 2 0 6.7984 0.7656 -7.2744 0.0000 13 2 0 0.0000 1.6948 -0.0028 0.0000 1 3 0 20.1370 0.2259 -19.7638 0.0000 2 3 0 15.5632 0.2528 15.7401 0.0000 3 3 0 6.6532 0.3077 6.6041 0.0000 4 3 0 4.4763 0.4069 -5.6094 0.0000 5 3 0 20.7298 0.4182 -19.8400 0.0000 6 3 0 17.7444 0.4290 17.1723 0.0000 7 3 0 4.9388 0.8871 -4.4801 0.0000 8 3 0 13.8347 0.4712 14.4529 0.0000 9 3 0 35.2846 1.6922 37.0412 0.0000 10 3 0 3.6903 0.9778 -4.9006 0.0000 11 3 0 19.1041 0.8939 18.8848 0.0000 12 3 0 4.1890 1.5180 -4.4490 0.0000 13 3 0 0.0000 1.9963 3.5123 0.0000 0 4 0 37.8631 0.5234 -36.3123 0.0000 1 4 0 7.2916 0.2627 -6.9042 0.0000 2 4 0 49.1339 0.4758 -49.4064 0.0000 3 4 0 66.6966 0.7325 66.1094 0.0000 4 4 0 33.5551 0.4240 -32.3444 0.0000 5 4 0 46.6200 0.5540 43.4758 0.0000 6 4 0 26.4363 0.4937 26.7254 0.0000 7 4 0 1.4748 1.4664 1.6115 0.0000 8 4 0 11.0910 0.7095 -13.0214 0.0000 9 4 0 6.8033 0.6862 5.8734 0.0000 10 4 0 6.5347 1.8827 6.1368 0.0000 11 4 0 12.8100 0.7861 12.7991 0.0000 12 4 0 10.4227 0.6370 10.0224 0.0000 13 4 0 3.4001 1.0210 3.5203 0.0000 1 5 0 24.0972 0.2372 -24.3485 0.0000 2 5 0 0.0000 0.7939 -1.5539 0.0000 3 5 0 16.3130 0.2498 16.4031 0.0000 4 5 0 40.7320 0.4928 -38.2499 0.0000 5 5 0 18.9407 0.4592 18.7564 0.0000 6 5 0 10.8928 0.4606 11.2526 0.0000 7 5 0 23.8546 0.5198 23.6004 0.0000 8 5 0 23.5380 0.5264 25.5783 0.0000 9 5 0 9.2047 0.5688 9.7615 0.0000 10 5 0 4.6039 0.8049 -4.2739 0.0000 11 5 0 4.4899 0.9543 -4.0406 0.0000 12 5 0 11.2101 0.7880 11.2801 0.0000 13 5 0 2.9206 1.2201 -2.9118 0.0000 0 6 0 9.8147 0.2842 10.5678 0.0000 1 6 0 12.0335 0.2089 12.7614 0.0000 2 6 0 17.0626 0.2064 -17.7851 0.0000 3 6 0 8.4309 0.2574 -8.3806 0.0000 4 6 0 7.4929 0.2874 -7.0037 0.0000 5 6 0 11.1826 0.2875 11.7593 0.0000 6 6 0 2.3767 0.8725 -2.5947 0.0000 7 6 0 14.1287 0.7872 -13.6243 0.0000 8 6 0 37.7498 0.6459 -39.2440 -0.0001 9 6 0 13.3445 0.9164 -12.8455 0.0000 10 6 0 3.8618 0.7868 -4.7374 0.0000 11 6 0 2.5705 1.0879 2.5030 0.0000 12 6 0 2.2598 1.6651 3.3242 0.0000 13 6 0 5.8768 1.1475 -5.8922 0.0000 1 7 0 39.0596 0.3973 36.6727 0.0000 2 7 0 28.0902 0.2816 -27.0137 0.0000 3 7 0 33.9101 0.3753 -35.8754 0.0000 4 7 0 40.9702 0.4335 -39.6761 -0.0001 5 7 0 5.4991 0.3886 -5.9383 0.0000 6 7 0 16.9172 0.3178 -17.1735 0.0000 7 7 0 10.4402 0.4132 -10.2406 0.0000 8 7 0 10.0254 0.4423 9.5509 0.0001 9 7 0 15.3306 0.4351 -15.1052 0.0000 10 7 0 14.5193 0.5588 14.6679 0.0000 11 7 0 7.6769 0.5914 6.6070 0.0001 12 7 0 13.8389 0.5116 13.6060 0.0000 13 7 0 1.9640 1.5991 -2.3630 0.0000 0 8 0 21.9472 0.3983 -23.4535 0.0000 1 8 0 11.2781 0.3095 10.8345 0.0000 2 8 0 10.6189 0.2019 -11.6640 0.0000 3 8 0 7.4513 0.2065 7.2242 0.0000 4 8 0 55.7916 0.5571 54.4823 0.0000 5 8 0 13.8837 0.3014 13.4386 0.0000 6 8 0 23.3141 0.3738 23.7695 0.0000 7 8 0 20.2249 0.4098 -19.9138 0.0000 8 8 0 17.2003 0.7078 -17.2717 0.0000 9 8 0 6.6002 0.7766 -6.1895 0.0000 10 8 0 1.7205 1.7168 -2.4846 0.0000 11 8 0 18.4229 0.4780 -18.3644 0.0000 12 8 0 4.3228 0.8299 3.7388 0.0000 1 9 0 28.3046 0.3243 -28.4616 0.0000 2 9 0 7.0346 0.4756 7.2167 0.0000 3 9 0 7.4548 0.2548 -6.5669 0.0000 4 9 0 29.8782 0.3621 -31.4089 -0.0001 5 9 0 23.4512 0.3364 -23.6924 -0.0001 6 9 0 9.4958 0.4238 8.8778 0.0000 7 9 0 12.6716 0.4175 -12.3710 0.0000 8 9 0 5.3779 1.0676 -5.9662 0.0000 9 9 0 3.1173 0.8903 -1.9626 0.0000 10 9 0 7.8927 0.5961 -7.5754 0.0000 11 9 0 1.2872 1.5952 -3.3669 0.0000 12 9 0 2.1619 1.3582 -1.9739 0.0000 0 10 0 2.1646 0.6935 1.0989 0.0000 1 10 0 5.2153 0.2983 -5.6616 0.0000 2 10 0 14.6854 0.2628 -14.3975 0.0000 3 10 0 15.5634 0.2416 15.4399 0.0000 4 10 0 13.9506 0.2542 13.6557 0.0000 5 10 0 25.0750 0.3355 25.2133 0.0000 6 10 0 22.8356 0.4939 -23.4446 0.0000 7 10 0 12.8164 0.4212 13.1916 0.0000 8 10 0 17.4705 0.4392 -17.7809 0.0000 9 10 0 2.6229 1.3230 3.2957 0.0000 10 10 0 11.8737 0.5090 11.2045 0.0000 11 10 0 1.0329 1.8614 -2.0612 0.0000 12 10 0 9.3103 0.6246 9.5248 0.0000 1 11 0 13.7999 0.4582 -13.8836 0.0000 2 11 0 9.0137 0.3395 8.5817 0.0000 3 11 0 7.9938 0.3934 -7.9787 0.0000 4 11 0 13.4875 0.3701 13.4046 0.0000 5 11 0 35.3495 0.4925 35.8034 0.0002 6 11 0 11.0509 0.4344 10.0432 0.0000 7 11 0 3.8413 0.6294 3.8595 0.0000 8 11 0 13.7261 0.5172 -13.7255 0.0000 9 11 0 6.2859 0.6257 -5.7487 0.0000 10 11 0 2.9045 1.7077 -2.7552 0.0000 11 11 0 6.7789 0.5913 -5.7785 0.0000 0 12 0 7.9378 0.8118 8.8861 0.0000 1 12 0 7.0917 0.6075 -8.1263 0.0000 2 12 0 7.7122 0.5863 -7.7895 0.0000 3 12 0 5.5327 0.6682 -5.3791 0.0000 4 12 0 2.1808 1.3038 1.2620 0.0000 5 12 0 8.5589 0.7703 -7.0584 0.0000 6 12 0 19.9663 0.5490 20.7541 0.0000 7 12 0 15.0849 0.5694 14.7131 0.0000 8 12 0 1.2661 1.5708 2.9989 0.0000 9 12 0 2.8692 1.5788 2.7994 0.0000 10 12 0 1.9716 1.6966 1.0998 0.0000 11 12 0 6.1051 2.1110 -5.1633 0.0000 1 13 0 21.0508 0.5126 23.5961 0.0001 2 13 0 3.4285 0.9230 3.7087 0.0000 3 13 0 1.1634 1.3911 0.2168 0.0000 4 13 0 17.5534 0.5269 -19.0325 0.0000 5 13 0 9.0015 0.6524 9.2095 0.0000 6 13 0 16.2401 0.5821 -16.5459 0.0000 7 13 0 14.7261 1.3229 -14.9169 0.0000 8 13 0 6.2692 0.7997 -6.2954 0.0000 9 13 0 2.8911 1.4888 3.2880 0.0000 10 13 0 11.1091 0.6845 -11.0251 0.0000 0 14 0 14.4807 0.7255 -15.8045 0.0000 1 14 0 8.9088 0.6350 -9.0222 -0.0001 2 14 0 14.5708 0.5238 -15.7891 0.0000 3 14 0 0.0000 1.8127 -1.3312 0.0000 4 14 0 7.0943 0.6914 -6.6910 0.0000 5 14 0 8.8787 0.8252 -8.8002 0.0000 6 14 0 16.5018 1.4363 16.5128 0.0000 7 14 0 16.1810 0.5985 -15.9996 0.0000 8 14 0 5.8252 1.6849 5.2374 0.0000 9 14 0 0.0000 1.6002 1.5524 0.0000 10 14 0 1.6251 1.7704 0.0462 0.0000 1 15 0 1.5561 1.7515 1.0070 0.0000 2 15 0 6.8149 0.7103 -7.8194 0.0000 3 15 0 11.0972 0.5752 10.1877 0.0000 4 15 0 0.0000 1.6498 3.4261 0.0000 5 15 0 1.7045 2.0702 -2.3079 0.0000 6 15 0 5.2365 1.6834 -5.2012 0.0000 7 15 0 3.7424 1.3582 -1.3429 0.0000 8 15 0 6.4581 0.8430 6.3269 0.0000 9 15 0 4.4584 1.1758 -2.6512 0.0000 0 16 0 27.3615 0.8472 29.4621 0.0000 1 16 0 12.4563 0.5908 12.1958 0.0000 2 16 0 11.0326 0.6119 11.6871 0.0000 3 16 0 0.0000 1.4610 1.0262 0.0000 4 16 0 11.9363 1.0619 -11.7934 0.0000 5 16 0 2.9138 1.3553 3.6133 0.0000 6 16 0 3.0685 1.2184 -2.7853 0.0000 7 16 0 0.0000 1.6162 0.1770 0.0000 8 16 0 6.0026 0.9009 4.4910 0.0000 1 17 0 4.1867 1.0290 4.4876 0.0000 2 17 0 7.9436 0.7094 7.9085 0.0000 3 17 0 0.5762 1.5005 1.5168 0.0000 4 17 0 6.0544 1.3243 -6.6900 0.0000 5 17 0 1.8874 1.5536 0.4834 0.0000 6 17 0 7.4207 0.8163 7.2225 0.0000 7 17 0 0.8094 1.6618 -2.1275 0.0000 0 18 0 11.9474 0.8918 13.5377 0.0000 1 18 0 1.9498 2.0883 3.1511 0.0000 2 18 0 7.2794 0.8093 -6.2436 0.0000 3 18 0 10.6658 1.8025 9.9398 0.0000 4 18 0 6.7833 0.8095 -6.6360 0.0000 5 18 0 11.6614 0.6957 10.8518 0.0000 6 18 0 5.6741 0.9036 5.3659 0.0000 1 19 0 11.5069 0.6763 11.2704 0.0000 2 19 0 9.1344 1.2235 9.2221 0.0001 3 19 0 8.0156 0.8222 -7.6755 0.0000 4 19 0 6.6465 0.8560 -6.7815 0.0000 5 19 0 2.3917 1.7411 -0.3318 0.0000 0 20 0 8.3622 1.1673 8.4431 0.0000 1 20 0 4.8490 1.0655 5.1310 0.0000 2 20 0 2.4099 1.7709 -3.0361 0.0000 3 20 0 0.0000 1.6875 0.1259 0.0000 2 0 1 118.8296 1.2614 7.7294 -115.4175 4 0 1 32.4405 0.4038 10.1774 30.7922 6 0 1 15.8988 0.4001 -12.9334 -4.9715 8 0 1 29.1762 0.5433 -8.6844 28.8958 10 0 1 14.4028 0.5401 -14.8713 -0.5560 12 0 1 10.4085 0.6520 -8.0703 -7.6098 0 1 1 80.7643 1.5044 -70.6412 -30.9894 1 1 1 60.2935 0.4264 8.9381 -58.1493 2 1 1 47.4200 0.3700 -46.3387 -0.5835 3 1 1 47.2407 0.3761 -44.9793 14.1855 4 1 1 8.8609 0.2268 -6.3034 -6.7514 5 1 1 36.6658 0.3527 12.6560 34.9637 6 1 1 4.7770 0.3836 -3.8741 -0.0939 7 1 1 20.8022 0.3247 17.1054 -12.4927 8 1 1 9.9438 0.3554 8.2583 6.8515 9 1 1 2.6096 0.7859 2.0849 -1.6893 10 1 1 1.3272 1.3252 -2.9977 -0.1549 11 1 1 4.6302 0.7549 -3.1604 3.3626 12 1 1 14.3496 0.4282 -12.3742 6.0922 13 1 1 2.1004 1.2801 -0.4145 2.6955 1 2 1 46.9990 0.2980 18.3904 -42.7318 2 2 1 28.9965 0.2835 -14.9752 24.6988 3 2 1 36.2070 0.3313 5.6092 -35.3911 4 2 1 37.2553 0.3489 36.7298 -7.2760 5 2 1 22.5080 0.2725 -4.8836 -21.0807 6 2 1 9.9897 0.2645 -1.5311 10.3940 7 2 1 22.2301 0.3411 -12.0155 19.0835 8 2 1 16.2775 0.5435 -8.8459 14.4036 9 2 1 7.8866 0.4217 -0.7528 -7.5306 10 2 1 14.8891 0.3755 9.1493 -12.0940 11 2 1 11.7089 0.7435 11.6047 2.8632 12 2 1 0.0000 1.2766 1.6720 -0.7884 13 2 1 5.5824 0.5703 4.9126 2.2484 0 3 1 103.8693 1.1050 82.7339 -56.5286 1 3 1 71.0541 0.4696 -53.0727 -46.0033 2 3 1 42.1491 0.3382 -41.2777 -4.5478 3 3 1 6.1385 0.2271 3.9309 -4.7109 4 3 1 32.6951 0.3206 -15.6434 28.1567 5 3 1 16.0356 0.2480 10.0709 11.7153 6 3 1 13.9657 0.2627 12.8541 -4.5029 7 3 1 3.1540 0.6443 -1.8137 4.2859 8 3 1 12.0858 0.3835 4.2578 -12.6421 9 3 1 12.8951 0.3619 4.5030 13.0743 10 3 1 7.1286 0.4748 6.1825 1.4847 11 3 1 4.1379 0.8116 -2.5494 0.9743 12 3 1 2.0874 1.2979 0.8454 0.9783 13 3 1 0.0000 1.2820 1.3536 -0.9907 1 4 1 34.2957 0.2428 -26.3621 22.3454 2 4 1 29.9292 0.2406 -26.2870 -13.7866 3 4 1 22.8882 0.2305 18.6864 -11.5998 4 4 1 11.4021 0.2106 -4.3600 -9.4868 5 4 1 20.1286 0.2676 6.9037 -18.5838 6 4 1 8.1504 0.3036 -8.0381 -3.3364 7 4 1 19.2171 0.3312 17.7854 8.6981 8 4 1 9.3487 0.5089 2.6415 -8.2692 9 4 1 7.3392 0.4422 6.7396 -3.3478 10 4 1 8.2219 0.4503 6.6287 4.7951 11 4 1 8.6938 0.4248 -8.5701 -0.5929 12 4 1 6.3461 0.5047 -2.0430 -5.5484 13 4 1 2.7149 0.9824 0.7551 -2.1594 0 5 1 54.5951 0.6363 27.3408 -44.9933 1 5 1 20.1908 0.1709 19.0212 4.5212 2 5 1 13.8828 0.1477 9.9794 -9.5298 3 5 1 42.6948 0.3273 39.6474 11.5373 4 5 1 34.4294 0.3100 -31.8014 10.8638 5 5 1 4.9293 0.3166 -0.3707 3.8719 6 5 1 12.8202 0.2505 -10.5805 -6.1521 7 5 1 16.9909 0.2976 -9.0826 -14.8589 8 5 1 23.8070 0.5988 2.7488 -25.2142 9 5 1 11.4418 0.3406 -10.7742 -3.2669 10 5 1 6.3190 0.4480 -5.3289 -4.1078 11 5 1 6.6480 0.4662 -5.5996 -2.0480 12 5 1 3.8763 0.7623 -2.3490 2.4648 13 5 1 4.6991 0.6639 -1.8684 -4.5797 1 6 1 14.9900 0.1540 9.0919 12.7484 2 6 1 27.2379 0.2037 -23.2872 -14.2686 3 6 1 17.1506 0.1822 5.0558 -16.2202 4 6 1 22.6850 0.2295 -21.9622 -4.0282 5 6 1 16.2890 0.2421 3.6913 15.2546 6 6 1 8.7921 0.2826 -2.8041 -8.0104 7 6 1 8.0681 0.3176 -8.5588 -1.9574 8 6 1 16.1020 0.3219 14.1601 -8.2944 9 6 1 1.8140 1.0905 0.3470 0.9583 10 6 1 14.2322 0.3473 10.7960 10.0188 11 6 1 4.0782 0.6017 -3.1791 -2.8267 12 6 1 2.3066 0.9394 2.4319 -0.4844 13 6 1 3.6712 0.7388 0.3812 2.7410 0 7 1 46.4526 0.5360 40.7395 -21.9626 1 7 1 23.8950 0.1839 15.4429 -17.8928 2 7 1 21.3309 0.1802 20.6945 -0.6646 3 7 1 15.9326 0.1603 13.5411 6.6314 4 7 1 1.4583 0.6097 0.2246 1.0358 5 7 1 8.1971 0.2772 -4.8489 6.6896 6 7 1 16.7625 0.2638 15.8972 -4.7590 7 7 1 24.7150 0.3037 -14.9907 -20.3912 8 7 1 3.1972 0.6347 -2.3160 1.6242 9 7 1 9.0743 0.4054 -2.9410 8.3562 10 7 1 3.6278 0.8273 3.7076 1.5213 11 7 1 9.8838 0.3704 -2.9205 -9.2239 12 7 1 3.7857 0.6658 1.9694 2.4783 1 8 1 32.7563 0.2488 -28.8279 -12.7988 2 8 1 20.6264 0.1939 3.5478 20.2968 3 8 1 3.0603 0.2859 0.5932 -3.1220 4 8 1 18.7206 0.1823 -4.2117 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