#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/46/2014693.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_2014693_Fobs loop_ _publ_author_name 'Ayg\"un, Muhittin' 'Utlu, G\"okhan' 'G\"ok\,ce, Ayta\,c G\"urhan' 'Aky\"uz, Sevim' '\"Ozbey, S\"uheyla' _publ_section_title ; The two-dimensional coordination polymer poly[[bis(3-methylpyridine)cadmium(II)]-tetra-\m-cyano-nickel(II)] ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m117 _journal_page_last m118 _journal_volume 61 _journal_year 2005 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.060 _cell_angle_gamma 90.000 _cell_length_a 16.5198 _cell_length_b 7.3512 _cell_length_c 7.6309 _exptl_crystal_F_000 456.00 _reflns_d_resolution_high 0.8024 _[local]_cod_data_source_file gd1364Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sam12 in I 1 2/m 1 C2/m' _shelx_refln_list_code 3 _shelx_f_calc_maximum 216.68 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 2 0 0 119.1506 0.7327 110.0293 0.0000 4 0 0 222.0121 0.9634 216.6328 0.0000 6 0 0 182.3326 9.5390 166.5741 0.0000 8 0 0 127.5074 1.1084 114.2672 0.0000 10 0 0 87.9409 1.0027 82.0565 0.0000 12 0 0 66.1782 1.4372 60.8214 0.0000 14 0 0 51.8072 0.7043 49.1891 0.0000 16 0 0 37.7326 1.4772 35.4115 0.0000 18 0 0 21.5098 0.4937 20.3395 0.0000 1 1 0 50.0510 0.2601 45.1062 0.0000 3 1 0 9.1794 0.5899 8.3165 0.0000 5 1 0 4.6524 0.3155 4.8476 0.0000 7 1 0 57.3536 1.1794 52.4970 0.0000 9 1 0 4.8486 1.3532 2.7145 0.0000 11 1 0 12.6751 0.3462 11.4892 0.0000 13 1 0 18.1636 0.4348 16.5970 0.0000 15 1 0 11.1321 0.5664 10.6593 0.0000 17 1 0 5.1462 0.3878 5.0141 0.0000 19 1 0 9.5130 0.3030 8.9406 0.0000 0 2 0 208.3042 0.8575 203.7630 0.0000 2 2 0 18.1687 0.2519 -14.5217 0.0000 4 2 0 93.3134 1.7391 85.8936 0.0000 6 2 0 95.7144 2.2203 87.2937 0.0000 8 2 0 81.8457 2.0619 75.3125 0.0000 10 2 0 68.5333 1.8607 64.3724 0.0000 12 2 0 61.8015 1.2828 58.4486 0.0000 14 2 0 55.1930 1.5222 52.3287 0.0000 16 2 0 44.9252 0.7234 42.0479 0.0000 18 2 0 30.2211 0.8779 27.8499 0.0000 1 3 0 53.2170 0.2008 49.1596 0.0000 3 3 0 22.1296 0.3177 19.2698 0.0000 5 3 0 25.6579 0.3466 24.4202 0.0000 7 3 0 55.0169 0.5776 48.7487 0.0000 9 3 0 16.5996 0.2551 15.4582 0.0000 11 3 0 19.6905 0.6304 17.8043 0.0000 13 3 0 22.4725 0.2984 20.6418 0.0000 15 3 0 13.7187 0.3703 12.9541 0.0000 17 3 0 6.4134 0.3640 6.3490 0.0000 0 4 0 184.1248 0.3372 168.9490 0.0000 2 4 0 74.4692 0.5501 69.0376 0.0000 4 4 0 107.8421 0.8533 100.5921 0.0000 6 4 0 98.8411 0.5687 91.1807 0.0000 8 4 0 77.8276 0.5496 72.8726 0.0000 10 4 0 58.6511 0.3341 54.4875 0.0000 12 4 0 50.0096 0.6174 47.3287 0.0000 14 4 0 42.6233 0.4126 38.8615 0.0000 16 4 0 33.4039 1.0702 31.0025 0.0000 1 5 0 33.1835 0.2758 31.0283 0.0000 3 5 0 14.2974 0.3084 12.7441 0.0000 5 5 0 16.2505 0.2281 15.4400 0.0000 7 5 0 28.1928 0.3267 25.6691 0.0000 9 5 0 6.5512 0.2686 6.4918 0.0000 11 5 0 6.5192 0.2543 6.2917 0.0000 13 5 0 11.8433 0.2281 10.9396 0.0000 15 5 0 6.8712 0.5628 6.3694 0.0000 0 6 0 107.3836 0.4241 102.1402 0.0000 2 6 0 63.7651 1.2209 57.7582 0.0000 4 6 0 74.7081 0.9598 71.2355 0.0000 6 6 0 73.0640 1.0806 68.1441 0.0000 8 6 0 62.0356 0.3545 58.3912 0.0000 10 6 0 50.2243 0.3820 45.8666 0.0000 12 6 0 45.5176 0.4128 41.8094 0.0000 14 6 0 37.9105 0.4468 33.8866 0.0000 1 7 0 9.4176 0.1599 9.2608 0.0000 3 7 0 1.4917 1.3734 1.2605 0.0000 5 7 0 6.6162 0.2040 6.3336 0.0000 7 7 0 15.5705 0.2452 14.7182 0.0000 9 7 0 7.8296 0.2847 7.4620 0.0000 11 7 0 8.7511 0.2982 7.8477 0.0000 0 8 0 56.1368 0.5404 53.2422 0.0000 2 8 0 37.4630 0.6824 32.9445 0.0000 4 8 0 41.1406 0.5845 39.1398 0.0000 6 8 0 42.9824 0.4028 39.1127 0.0000 8 8 0 39.0877 0.4229 35.6032 0.0000 1 9 0 24.8997 0.4479 23.6454 0.0000 3 9 0 18.9723 0.2690 17.3689 0.0000 -20 0 1 11.3335 1.2329 11.5222 0.0000 -18 0 1 10.1688 0.4238 10.6840 0.0000 -16 0 1 23.8453 1.4256 24.9089 0.0000 -14 0 1 26.1882 1.0210 26.3489 0.0000 -12 0 1 33.5441 1.9554 34.4359 0.0000 -10 0 1 46.9890 0.7898 47.0981 0.0000 -8 0 1 41.9760 0.3468 40.4271 0.0000 -6 0 1 96.2803 0.7032 96.9596 0.0000 -4 0 1 40.2186 0.2793 39.8055 0.0000 -2 0 1 10.5557 0.3468 -10.5624 0.0000 0 0 1 94.4141 0.5876 97.7061 0.0000 2 0 1 32.0932 0.2215 -30.0940 0.0000 4 0 1 36.2889 1.0403 -31.9932 0.0000 6 0 1 3.7239 0.2506 -3.4938 0.0000 8 0 1 10.2162 0.4913 -8.1141 0.0000 10 0 1 13.5743 0.3949 -14.1765 0.0000 12 0 1 8.3503 0.9151 -8.2829 0.0000 14 0 1 4.1070 0.4335 4.3611 0.0000 16 0 1 2.0771 1.6047 1.4316 0.0000 18 0 1 3.8275 1.0500 -3.5718 0.0000 -19 1 1 25.4049 1.4866 25.8755 0.0000 -17 1 1 32.0482 0.9221 33.1384 0.0000 -15 1 1 45.6168 1.3071 47.6893 0.0000 -13 1 1 53.7575 2.0291 55.4804 0.0000 -11 1 1 79.0840 1.4553 80.7194 0.0000 -9 1 1 61.4431 0.3955 64.7483 0.0000 -7 1 1 146.7116 2.9459 146.4966 0.0000 -5 1 1 109.0033 1.3098 109.1781 0.0000 -3 1 1 132.4771 4.2867 130.8376 0.0000 -1 1 1 144.4943 4.6558 151.4950 0.0000 1 1 1 158.4716 5.5413 171.4259 0.0000 3 1 1 112.4597 1.5556 111.7793 0.0000 5 1 1 114.2026 0.5736 113.7042 0.0000 7 1 1 98.2869 1.5331 100.3834 0.0000 9 1 1 92.1208 3.1800 94.7564 0.0000 11 1 1 36.9364 0.3591 38.6964 0.0000 13 1 1 68.8784 3.7540 71.6508 0.0000 15 1 1 32.7338 0.9516 34.1611 0.0000 17 1 1 28.1702 1.6098 29.8603 0.0000 -18 2 1 2.7175 0.8250 0.4058 0.0000 -16 2 1 8.4043 0.3265 8.6688 0.0000 -14 2 1 1.4470 1.4363 2.8734 0.0000 -12 2 1 1.8789 0.9951 1.6817 0.0000 -10 2 1 2.3673 0.3455 2.7774 0.0000 -8 2 1 9.8286 0.1463 -9.8019 0.0000 -6 2 1 29.0159 0.2304 30.0251 0.0000 -4 2 1 2.5401 0.2126 1.0267 0.0000 -2 2 1 19.7939 0.8008 -17.2433 0.0000 0 2 1 102.5983 0.3372 99.7451 0.0000 2 2 1 28.3138 0.1940 29.8522 0.0000 4 2 1 39.0864 0.2213 38.1639 0.0000 6 2 1 62.2043 0.4575 61.8734 0.0000 8 2 1 46.1806 0.3083 46.4409 0.0000 10 2 1 29.1157 1.2668 29.4534 0.0000 12 2 1 22.2793 1.3811 23.0379 0.0000 14 2 1 22.8955 1.1782 24.3321 0.0000 16 2 1 13.7911 0.7730 13.9269 0.0000 18 2 1 3.1264 0.6545 3.8582 0.0000 -19 3 1 28.9249 1.1523 30.0026 0.0000 -17 3 1 34.9777 1.3153 36.3139 0.0000 -15 3 1 44.9875 0.9970 48.2074 0.0000 -13 3 1 51.3035 1.0124 52.9438 0.0000 -11 3 1 66.8387 2.0450 69.7172 0.0000 -9 3 1 52.8604 0.5885 54.2336 0.0000 -7 3 1 105.1507 0.4432 107.7095 0.0000 -5 3 1 77.6629 1.0136 76.7528 0.0000 -3 3 1 83.7724 1.7519 85.4708 0.0000 -1 3 1 101.8464 0.2796 101.4836 0.0000 1 3 1 110.6675 0.9449 109.3696 0.0000 3 3 1 79.0015 0.2251 81.3007 0.0000 5 3 1 81.6931 0.2523 82.1237 0.0000 7 3 1 77.0039 0.2796 77.5716 0.0000 9 3 1 70.5800 0.3136 73.2031 0.0000 11 3 1 29.5288 0.8224 30.2708 0.0000 13 3 1 53.8963 2.1785 56.6458 0.0000 15 3 1 26.7696 1.8342 26.9136 0.0000 17 3 1 22.6824 1.7099 23.3234 0.0000 -18 4 1 2.8749 0.8943 3.4833 0.0000 -16 4 1 13.3746 0.3127 13.5251 0.0000 -14 4 1 11.5584 0.2303 12.4342 0.0000 -12 4 1 17.6492 0.5741 17.8892 0.0000 -10 4 1 22.1903 0.2870 23.0091 0.0000 -8 4 1 22.0201 0.2569 22.1241 0.0000 -6 4 1 45.2501 0.3277 45.1140 0.0000 -4 4 1 29.8166 0.5592 29.7432 0.0000 -2 4 1 9.8405 0.1411 9.8301 0.0000 0 4 1 62.7590 0.2349 60.9319 0.0000 2 4 1 11.0607 0.1635 12.2568 0.0000 4 4 1 10.3381 0.1494 9.2896 0.0000 6 4 1 21.5233 0.2997 22.2168 0.0000 8 4 1 14.5356 0.2219 14.3844 0.0000 10 4 1 6.1097 0.6041 6.1679 0.0000 12 4 1 7.3366 0.2337 6.9687 0.0000 14 4 1 11.4263 0.2451 11.8250 0.0000 16 4 1 6.8735 0.8857 6.9600 0.0000 -15 5 1 34.7158 0.4363 35.3023 0.0000 -13 5 1 41.5729 0.4057 41.9453 0.0000 -11 5 1 55.2691 0.3577 57.0927 0.0000 -9 5 1 54.7738 0.7097 54.6349 0.0000 -7 5 1 87.6174 1.0511 90.1622 0.0000 -5 5 1 78.2135 0.9601 78.7707 0.0000 -3 5 1 82.9779 1.9532 84.4168 0.0000 -1 5 1 89.4841 0.2659 92.0612 0.0000 1 5 1 92.0465 0.2692 93.5509 0.0000 3 5 1 69.1403 0.9792 72.1029 0.0000 5 5 1 67.2418 0.5643 69.0162 0.0000 7 5 1 63.5136 0.4534 64.6886 0.0000 9 5 1 57.6371 0.3512 58.9507 0.0000 11 5 1 30.8140 0.6527 31.3092 0.0000 13 5 1 46.0362 0.4194 47.7468 0.0000 15 5 1 27.1150 0.3347 27.3466 0.0000 -14 6 1 10.8478 0.2616 11.0862 0.0000 -12 6 1 13.8662 0.2176 13.7175 0.0000 -10 6 1 12.3507 0.2070 12.5450 0.0000 -8 6 1 10.8856 0.1668 11.0734 0.0000 -6 6 1 19.8081 0.3373 19.6833 0.0000 -4 6 1 10.1622 0.1667 10.5488 0.0000 -2 6 1 0.6498 1.5022 0.9777 0.0000 0 6 1 26.6529 0.4045 26.9814 0.0000 2 6 1 3.8270 0.2859 4.1763 0.0000 4 6 1 4.5062 0.3770 5.0657 0.0000 6 6 1 12.0480 0.3708 12.4459 0.0000 8 6 1 9.8714 0.1823 9.8824 0.0000 10 6 1 2.3005 1.0026 3.3663 0.0000 12 6 1 3.6613 1.3580 4.7457 0.0000 14 6 1 7.7887 0.3335 7.4564 0.0000 -13 7 1 28.8648 0.3959 28.7750 0.0000 -11 7 1 34.9191 0.5944 34.9079 0.0000 -9 7 1 32.9813 0.5949 32.5476 0.0000 -7 7 1 49.2481 1.3423 49.7515 0.0000 -5 7 1 44.3595 0.3517 44.5582 0.0000 -3 7 1 47.7787 0.6953 49.0673 0.0000 -1 7 1 53.7819 0.3412 55.8800 0.0000 1 7 1 60.4034 0.3411 62.4095 0.0000 3 7 1 50.7010 0.3446 52.5414 0.0000 5 7 1 53.6515 0.8253 54.3551 0.0000 7 7 1 53.0330 1.5342 52.9435 0.0000 9 7 1 47.6565 0.4059 47.7295 0.0000 11 7 1 30.9568 0.9368 30.6203 0.0000 -8 8 1 8.4554 0.2794 8.6558 0.0000 -6 8 1 14.4492 0.4925 14.4180 0.0000 -4 8 1 12.3614 0.2108 12.4855 0.0000 -2 8 1 10.5659 0.4529 10.0215 0.0000 0 8 1 23.6143 0.2860 24.9239 0.0000 2 8 1 14.5202 0.3857 14.3625 0.0000 4 8 1 15.1662 0.2125 15.2209 0.0000 6 8 1 18.1465 0.2846 18.5790 0.0000 8 8 1 17.1724 0.2417 16.9721 0.0000 -3 9 1 37.8914 0.8887 38.7547 0.0000 -1 9 1 37.7573 0.8161 38.4757 0.0000 1 9 1 38.3301 0.4301 38.5347 0.0000 -20 0 2 26.3946 2.2210 27.7744 0.0000 -18 0 2 26.8380 0.4447 27.0058 0.0000 -16 0 2 52.3944 0.9065 55.2908 0.0000 -14 0 2 45.3821 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0.4820 37.4833 0.0000 5 1 2 2.2233 0.2781 2.6712 0.0000 7 1 2 23.4791 0.5542 22.2139 0.0000 9 1 2 28.3801 0.3261 29.4514 0.0000 11 1 2 15.7973 1.1887 -16.1448 0.0000 13 1 2 25.8315 1.4571 26.8552 0.0000 15 1 2 3.0066 1.4124 2.3521 0.0000 17 1 2 1.5631 1.0650 2.7983 0.0000 -20 2 2 23.5617 0.9929 25.1168 0.0000 -18 2 2 24.2785 0.8115 24.7835 0.0000 -16 2 2 48.5041 0.3986 51.1873 0.0000 -14 2 2 45.1330 1.6910 45.9875 0.0000 -12 2 2 67.3247 0.3278 70.3823 0.0000 -10 2 2 77.5606 1.1845 79.3746 0.0000 -8 2 2 103.4159 0.9296 104.2363 0.0000 -6 2 2 137.1454 1.0207 136.7655 0.0000 -4 2 2 134.6517 0.2099 132.2043 0.0000 -2 2 2 157.1049 0.6920 156.1596 0.0000 0 2 2 151.5177 0.9553 153.3153 0.0000 2 2 2 162.1197 2.9868 160.4157 0.0000 4 2 2 87.6754 0.2414 88.7360 0.0000 6 2 2 111.5002 0.9737 111.5128 0.0000 8 2 2 74.2669 1.5142 75.7601 0.0000 10 2 2 53.0615 1.4958 54.5656 0.0000 12 2 2 35.5686 1.6951 37.5296 0.0000 14 2 2 38.0244 1.8192 38.3475 0.0000 16 2 2 23.1386 0.9525 23.2673 0.0000 -19 3 2 1.5290 1.5399 3.1323 0.0000 -17 3 2 2.1567 1.3062 0.4880 0.0000 -15 3 2 6.6865 0.4516 6.7585 0.0000 -13 3 2 1.4438 0.7606 0.7605 0.0000 -11 3 2 5.6647 0.4503 5.5057 0.0000 -9 3 2 1.5921 0.5341 0.9166 0.0000 -7 3 2 22.2054 0.2728 21.3609 0.0000 -5 3 2 13.7276 0.1875 14.5872 0.0000 -3 3 2 18.6819 0.5426 17.2445 0.0000 -1 3 2 37.7335 0.3564 37.3872 0.0000 1 3 2 31.2328 0.2281 30.0353 0.0000 3 3 2 38.1520 0.2987 38.3434 0.0000 5 3 2 17.1902 0.2217 17.1691 0.0000 7 3 2 29.9944 0.3131 30.4617 0.0000 9 3 2 32.0376 0.6457 32.1771 0.0000 11 3 2 4.5128 1.1096 -4.1350 0.0000 13 3 2 27.5059 0.7852 28.1879 0.0000 15 3 2 7.7083 0.3165 7.8012 0.0000 -18 4 2 26.7267 0.7477 27.3850 0.0000 -16 4 2 46.6262 0.4222 48.3089 0.0000 -14 4 2 45.0516 0.5738 46.3336 0.0000 -12 4 2 59.0644 1.1795 61.5923 0.0000 -10 4 2 65.3799 1.0163 66.8646 0.0000 -8 4 2 73.8383 0.2989 74.8205 0.0000 -6 4 2 88.2511 1.5638 89.1010 0.0000 -4 4 2 74.7805 1.8737 74.6201 0.0000 -2 4 2 79.7961 0.4533 81.1806 0.0000 0 4 2 79.2977 0.9644 81.0232 0.0000 2 4 2 82.7019 0.9450 82.8867 0.0000 4 4 2 49.1268 0.2833 52.0160 0.0000 6 4 2 70.0175 0.3067 70.7393 0.0000 8 4 2 55.2344 0.3409 56.0691 0.0000 10 4 2 43.0139 0.3719 44.6687 0.0000 12 4 2 34.6287 0.4131 35.2572 0.0000 14 4 2 36.6466 0.8828 37.0628 0.0000 -17 5 2 11.8299 0.4460 12.5267 0.0000 -15 5 2 20.6808 0.2616 20.9680 0.0000 -13 5 2 18.5141 0.3424 18.8294 0.0000 -11 5 2 23.0786 0.3231 23.8946 0.0000 -9 5 2 19.0467 0.4002 19.0380 0.0000 -7 5 2 29.8169 0.3229 30.1169 0.0000 -5 5 2 16.0590 0.2404 16.1088 0.0000 -3 5 2 14.9394 0.6023 14.6769 0.0000 -1 5 2 14.6503 0.2180 14.5213 0.0000 1 5 2 12.3321 0.1872 11.6612 0.0000 3 5 2 9.1399 0.1463 9.6622 0.0000 5 5 2 1.6208 0.5592 1.3966 0.0000 7 5 2 11.0687 0.1796 11.3609 0.0000 9 5 2 14.3875 0.3408 14.4554 0.0000 11 5 2 7.1913 0.2915 -6.8655 0.0000 13 5 2 15.0121 0.2479 15.5875 0.0000 -14 6 2 27.1750 0.9023 27.5111 0.0000 -12 6 2 35.3822 0.4084 34.9810 0.0000 -10 6 2 40.6467 0.5412 40.3831 0.0000 -8 6 2 45.2170 0.5410 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