#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204161.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_2204161_Fobs loop_ _publ_author_name 'Hecht, Elmar' _publ_section_title ; catena-Poly[[tetraaquazinc(II)]-\m-5-sulfosalicylato-\k^2^O:O'] ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1286 _journal_page_last m1288 _journal_volume 60 _journal_year 2004 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.471 _cell_angle_gamma 90.000 _cell_length_a 10.4543 _cell_length_b 16.1923 _cell_length_c 7.0777 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7498 _[local]_cod_data_source_file cv6359Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c113 in Cc' _shelx_refln_list_code 3 _shelx_f_calc_maximum 293.01 #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 0 225.2904 0.6682 204.3958 57.8346 4 0 0 90.7538 0.2775 -85.4387 25.3512 6 0 0 77.6793 0.2710 53.1286 50.2698 8 0 0 84.3992 0.3039 49.7300 63.9695 10 0 0 24.2540 0.2596 19.9778 15.6808 12 0 0 18.3697 0.4988 18.4048 -0.0695 1 1 0 79.1017 0.3312 -59.8775 -52.0588 3 1 0 52.7338 0.3176 -39.5147 33.7887 5 1 0 50.9111 0.6491 -25.7870 42.2697 7 1 0 51.9669 0.3255 -31.9697 -41.8672 9 1 0 60.5471 0.5340 -39.4695 -47.0717 11 1 0 45.2360 0.3922 -17.1698 -40.7179 13 1 0 26.1086 1.4260 8.6532 -24.7946 0 2 0 40.6740 0.2289 41.0842 0.0000 2 2 0 54.6536 2.1548 4.8363 -54.7216 4 2 0 30.3984 0.1686 30.5441 -5.3611 6 2 0 44.5899 0.2916 22.3899 36.3496 8 2 0 25.9032 0.2411 6.5359 24.9899 10 2 0 43.6443 0.2624 33.2229 30.4665 12 2 0 30.0632 0.2430 11.7156 27.6353 1 3 0 81.7495 0.3228 4.3118 -82.6368 3 3 0 73.1526 0.3053 64.9620 -25.7330 5 3 0 52.3996 0.6358 27.2905 40.5424 7 3 0 27.4314 0.1763 23.4557 13.5892 9 3 0 54.7626 0.3868 45.4515 29.6205 11 3 0 30.8615 0.3931 19.3251 23.4631 13 3 0 24.0109 0.3237 -19.6634 13.5503 0 4 0 51.4853 0.1861 -53.5675 0.0000 2 4 0 97.3604 0.4436 -69.0524 68.7607 4 4 0 65.5682 0.7552 -49.1813 -45.7440 6 4 0 102.7965 0.9204 -58.8884 -86.0360 8 4 0 85.7872 0.4238 -72.5527 -51.5233 10 4 0 34.3811 0.3749 -24.7094 -22.4743 12 4 0 27.4132 0.4406 -4.6310 -26.4256 1 5 0 137.4263 0.9380 116.9969 76.2344 3 5 0 129.0341 0.4896 51.7602 118.9831 5 5 0 68.9615 1.0705 56.0486 42.9912 7 5 0 50.9865 0.3569 37.6758 35.0145 9 5 0 41.8239 0.2081 -12.0420 41.2265 11 5 0 4.9040 0.4850 5.1369 -1.0933 13 5 0 27.7851 0.4019 26.9577 6.6003 0 6 0 22.4369 0.1556 -21.5406 0.0000 2 6 0 94.1597 0.4008 -85.6864 -43.7448 4 6 0 84.9694 0.3515 -83.5358 0.2889 6 6 0 65.0014 0.3505 -64.4284 11.2194 8 6 0 66.1311 0.7335 -64.5496 -18.9355 10 6 0 32.3284 0.2653 -16.1500 -30.6168 12 6 0 31.7019 0.2640 6.9882 -31.1127 1 7 0 54.2818 0.2150 -48.4638 22.8157 3 7 0 68.5764 0.3429 -17.1085 63.6186 5 7 0 26.9986 0.2344 26.1764 -7.2123 7 7 0 64.6158 0.3250 26.4474 -59.0094 9 7 0 5.9613 0.3635 -5.3145 -2.2974 11 7 0 26.2999 0.3842 -8.2141 24.8494 13 7 0 9.3617 0.4562 -1.3943 9.4456 0 8 0 13.5918 0.2117 13.3930 0.0000 2 8 0 109.8309 0.4676 31.6131 -107.0191 4 8 0 67.3339 0.3657 66.7533 -15.6030 6 8 0 44.5006 0.3453 35.6768 26.2498 8 8 0 12.9266 0.2464 12.7784 0.9600 10 8 0 36.8346 0.3270 29.0500 23.8308 12 8 0 32.1073 0.4420 1.9352 32.5428 1 9 0 88.1579 1.1321 -87.4499 -12.9261 3 9 0 84.6206 0.4235 -82.3973 -6.7700 5 9 0 55.1540 0.3409 -45.8854 -32.9538 7 9 0 56.7177 0.3841 -20.4088 -52.3646 9 9 0 36.6263 0.2710 -23.0867 -28.5103 11 9 0 34.9364 0.2739 -15.9278 -32.0617 0 10 0 87.2348 0.3577 88.4141 0.0000 2 10 0 95.2925 0.4182 58.7442 77.9341 4 10 0 64.9742 0.2222 53.8245 38.8936 6 10 0 45.9725 0.2048 42.9019 24.3836 8 10 0 32.0469 0.3689 -3.0263 33.0374 10 10 0 22.0101 0.2470 7.4323 21.1105 12 10 0 28.2086 0.3171 27.7095 8.3136 1 11 0 9.7347 0.2043 6.5805 7.0685 3 11 0 42.2204 0.3447 -36.0402 22.4282 5 11 0 48.9988 0.3529 -51.6546 -1.7614 7 11 0 31.7899 0.2276 -20.6008 -25.6457 9 11 0 21.4315 0.2694 -6.0436 -20.5599 11 11 0 35.8277 0.4202 -5.6915 -35.6724 0 12 0 4.5696 0.7284 3.9609 0.0000 2 12 0 38.4655 0.3112 -7.4074 -38.0868 4 12 0 30.6694 0.3371 8.1044 -28.5824 6 12 0 10.4590 0.5520 10.5609 -3.2322 8 12 0 11.4212 0.2921 -9.5008 -6.3458 10 12 0 10.3179 0.3550 4.6032 -8.8674 1 13 0 40.3343 0.1875 -8.8966 -38.7712 3 13 0 49.0639 0.3490 47.5067 -14.8864 5 13 0 56.6353 0.3906 51.0083 27.5087 7 13 0 37.0924 0.3459 38.9549 2.8397 9 13 0 33.4830 0.3603 28.7298 19.8228 11 13 0 37.8947 0.4365 6.6252 37.6666 0 14 0 9.8311 0.4464 -9.4504 0.0000 2 14 0 78.2451 0.2574 -71.5096 -31.7821 4 14 0 93.2317 0.4685 -89.2332 -35.0423 6 14 0 29.0095 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