#------------------------------------------------------------------------------
#$Date: 2019-06-20 07:08:34 +0300 (Thu, 20 Jun 2019) $
#$Revision: 216136 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021682.cif $
#------------------------------------------------------------------------------
#
# 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_2021682
loop_
_publ_author_name
'Mardani, Zahra'
'Hakimi, Mohammad'
'Moeini, Keyvan'
'Mohr, Fabian'
_publ_section_title
;
Reaction of 2-[(2-aminoethyl)amino]ethanol with pyridine-2-carbaldehyde
and complexation of the products with Cu^II^ and Cd^II^ along with
docking studies
;
_journal_coeditor_code FN3313
_journal_issue 7
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229619008258
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac '[Cd Cl2 (C16 H18 N4 O)]'
_chemical_formula_moiety 'C16 H18 Cd Cl2 N4 O'
_chemical_formula_sum 'C16 H18 Cd Cl2 N4 O'
_chemical_formula_weight 465.64
_chemical_name_systematic
Dichlorido{2-[2-(pyridin-2-yl)oxazolidin-3-yl]-N-(pyridin-2-ylmethylidene)ethanamine}cadmium(II)
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha 90
_cell_angle_beta 90.317(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.0924(3)
_cell_length_b 7.7111(2)
_cell_length_c 15.5819(4)
_cell_measurement_reflns_used 3581
_cell_measurement_temperature 150.00(10)
_cell_measurement_theta_max 28.7760
_cell_measurement_theta_min 2.6010
_cell_volume 1693.23(7)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009),
ORTEP-3 (Farrugia, 2012) and
DIAMOND (Bergerhoff et al.., 1996)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature 150.00(10)
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_device_type 'Agilent Xcalibur Eos Gemini ultra'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0248
_diffrn_reflns_av_unetI/netI 0.0379
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_h_min -19
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_number 7994
_diffrn_reflns_theta_full 26.000
_diffrn_reflns_theta_max 29.237
_diffrn_reflns_theta_min 2.614
_diffrn_source 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 1.616
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.84281
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.827
_exptl_crystal_description plate
_exptl_crystal_F_000 928
_exptl_crystal_size_max 0.12
_exptl_crystal_size_mid 0.07
_exptl_crystal_size_min 0.02
_refine_diff_density_max 0.403
_refine_diff_density_min -0.403
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.040
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 217
_refine_ls_number_reflns 3937
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.040
_refine_ls_R_factor_all 0.0320
_refine_ls_R_factor_gt 0.0255
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0182P)^2^+0.5445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0511
_refine_ls_wR_factor_ref 0.0542
_reflns_number_gt 3468
_reflns_number_total 3937
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file fn3313sup1.cif
_cod_data_source_block zk1
_cod_original_cell_volume 1693.21(8)
_cod_database_code 2021682
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_hkl_file
;
0 0 2 40613.4 867.894 3
0 0 2 40032.1 835.019 2
0 0 3 128.495 109.507 2
0 0 3 152.419 121.634 3
0 0 -3-106.267 99.0680 2
0 0 4 77739.6 1628.31 2
0 0 4 77253.7 1674.95 3
0 0 -4 77838.6 1612.92 2
0 0 5 188.656 146.922 2
0 0 -5-19.1661 94.8953 2
0 0 -6 273833. 4700.08 3
0 0 -6 264809. 4548.59 2
0 0 7 127.742 166.353 2
0 0 -7 127.712 133.588 2
0 0 8 49867.2 1571.99 2
0 0 9 39.8427 176.009 2
0 0 10 80908.6 2333.61 2
0 0 11 140.087 237.368 2
0 0 12 2131.45 375.981 2
0 0 13 391.804 244.640 2
0 0 -14 57732.4 2343.72 1
0 0 14 56902.4 2255.40 2
0 0 15 265.419 291.520 2
0 0 -15 147.596 260.605 1
0 0 16 13744.3 1133.32 2
0 0 -16 13809.7 1213.16 1
0 0 -17-167.876 269.581 1
0 0 17 86.8518 238.691 2
0 0 18 60614.9 2618.13 2
0 0 -18 58539.4 2741.97 1
0 0 -19 187.994 405.487 1
0 -1 0-20.5314 62.1937 4
0 -1 1 49400.1 1054.46 4
0 1 -1 48929.4 939.398 3
0 -1 1 50146.0 926.878 3
0 1 -2 362703. 5493.59 1
0 -1 2 368826. 5466.66 3
0 1 2 359603. 5652.27 2
0 -1 2 374040. 5468.49 1
0 1 -2 364602. 5500.15 3
0 1 3 26903.5 826.632 2
0 1 -3 28371.3 823.372 2
0 1 -3 28788.3 767.796 3
0 -1 -3 29171.6 837.805 2
0 -1 3 28347.7 755.508 3
0 1 -3 27901.1 755.036 1
0 -1 4 62554.3 1402.26 3
0 1 -4 61501.8 1404.50 1
0 1 -4 63577.8 1428.04 3
0 1 -4 60913.2 1477.55 2
0 1 4 61230.0 1475.17 2
0 -1 4 65877.2 1462.80 2
0 -1 -4 63079.8 1471.08 2
0 1 5 117840. 2430.99 2
0 1 -5 116927. 2459.99 2
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0 -1 5 118139. 2430.32 2
0 1 -5 121686. 2402.75 3
0 -1 -5 120075. 2431.21 2
0 1 -5 117111. 2378.00 1
0 -1 6 137662. 2908.43 2
0 1 -6 150342. 2926.64 3
0 -1 6 141738. 2865.45 3
0 -1 -6 145231. 2901.77 2
0 1 -6 141212. 2881.56 1
0 1 -6 142500. 2922.74 2
0 1 6 143750. 2920.22 2
0 1 7 4486.53 435.822 2
0 -1 7 5052.93 441.535 3
0 1 -7 4633.49 426.543 1
0 1 -7 4935.19 448.647 2
0 -1 7 4941.03 447.999 2
0 -1 8 82191.6 2165.24 3
0 1 8 83742.7 2187.65 2
0 1 -8 80949.5 2172.89 1
0 -1 8 83150.3 2165.33 2
0 1 9 67123.8 2018.28 2
0 -1 9 69906.2 2044.04 3
0 1 -9 69781.5 2060.53 1
0 -1 9 65136.5 1993.43 2
0 1 -10 39988.2 1576.59 1
0 -1 10 40728.9 1542.10 2
0 1 10 38731.0 1540.44 2
0 1 -11 3071.74 458.554 1
0 -1 11 3113.20 480.710 2
0 1 11 3409.43 481.305 2
0 1 -12 103979. 3032.13 1
0 -1 12 106650. 2957.73 2
0 1 12 105305. 2981.62 2
0 -1 13 32195.4 1558.61 2
0 1 -13 33812.0 1663.66 1
0 1 13 32622.5 1623.95 2
0 1 14 1121.34 389.045 2
0 1 -14 1094.15 382.521 1
0 -1 14 1625.02 412.006 2
0 1 -15 9936.81 991.867 1
0 1 15 10764.2 1020.93 2
0 -1 15 10839.7 965.854 2
0 1 -16 46431.3 2223.99 1
0 1 16 46778.2 2192.31 2
0 -1 16 46569.5 2110.87 2
0 -1 17 1080.13 401.754 2
0 1 -17 1988.88 552.448 1
0 -1 -17 985.597 460.080 1
0 -1 -18 10328.4 1155.98 1
0 1 -18 8305.25 1031.25 1
0 1 18 9723.71 1096.65 2
0 -1 -19 126.725 331.608 1
0 1 -19-6.29096 349.917 1
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0 -2 0 46680.0 1223.72 4
0 -2 1 12568.6 579.664 4
0 -2 1 12324.0 481.003 3
0 2 -2 373320. 5843.42 3
0 -2 2 379525. 5769.02 3
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0 -2 3 223288. 3618.37 1
0 -2 3 219754. 3606.51 3
0 2 -3 218909. 3703.39 3
0 2 3 214272. 3935.57 2
0 2 4 368952. 6287.10 2
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0 2 -4 386609. 6036.91 3
0 -2 4 375659. 5939.20 3
0 -2 -4 375108. 6309.30 2
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0 -2 5 960.082 186.136 3
0 2 -5 896.111 181.183 3
0 2 5 897.021 222.401 2
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0 -2 6 100645. 2208.04 3
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0 2 7 713.880 245.107 2
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0 -2 8 26508.3 1088.06 3
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0 -2 9 5923.72 552.192 3
0 2 9 4641.22 533.702 2
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0 2 -10 46245.5 1698.31 1
0 2 10 46802.2 1764.01 2
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0 -2 11 2640.47 437.748 3
0 2 -11 2554.61 413.853 1
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0 2 13 1581.33 464.940 2
0 2 -13 1285.37 373.769 1
0 2 -14 123812. 3623.09 1
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0 -5 1 113636. 2646.43 3
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0 6 9 7362.79 862.585 2
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0 -9 -3 978.309 443.220 4
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0 9 4 23.9814 283.671 2
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1 0 -8 127785. 2678.50 2
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-15 -3 1 7317.52 1089.28 3
-15 -3 0 57044.6 2942.56 3
-15 -3 -1 1754.94 578.696 3
-15 -3 -2 31688.4 2192.35 3
-15 -3 -3 5167.01 870.691 3
15 3 3 4388.49 703.008 2
-15 -3 -4-339.545 505.003 3
15 3 4 697.825 332.976 2
-15 -3 -5 2277.14 649.557 3
15 3 5 719.403 337.334 2
15 3 6 30740.4 1924.61 2
15 3 7 6847.48 941.354 2
15 3 8 474.297 408.732 2
15 3 9 4045.26 803.622 2
15 3 10 40918.5 2517.65 2
-15 -4 6 24234.1 1977.34 3
-15 -4 5 3960.36 844.703 3
-15 -4 4 1647.30 617.244 3
-15 -4 3 34911.3 2376.50 3
-15 -4 2 13304.9 1459.11 3
-15 -4 1 11611.1 1349.52 3
-15 -4 0 6472.27 1028.54 3
-15 -4 -1 53.3743 387.074 3
-15 -4 -2 15764.4 1615.68 3
-15 -4 -3 8159.69 1169.49 3
-15 -4 -4 36218.1 2454.40 3
15 4 4 30695.5 1865.72 2
-15 -4 -5 31181.4 2338.90 3
15 4 5 33533.4 1983.56 2
15 4 6 2191.37 537.578 2
15 4 7 5741.26 881.797 2
15 4 8 9858.76 1192.73 2
15 4 9 159.896 401.796 2
-15 -5 2 3686.67 836.104 3
-15 -5 1 21083.0 1925.78 3
-15 -5 0 16301.3 1697.88 3
-15 -5 -1 1466.54 502.041 3
-15 -5 -2 12416.2 1490.56 3
15 5 5 115.365 409.223 2
15 5 6 25028.8 1827.68 2
15 5 7 22414.5 1759.84 2
15 5 8-559.143 460.754 2
15 -6 0 5742.34 891.763 4
15 -6 1 49043.9 2562.87 4
15 -6 2 504.540 468.726 4
-16 0 10 11868.5 1322.94 3
-16 0 9-217.772 340.571 3
-16 0 8 13393.0 1379.28 3
-16 0 7-378.405 384.679 3
-16 0 6 2169.82 617.332 3
-16 0 5-24.6842 362.110 3
-16 0 4 118940. 4151.85 3
-16 0 3-61.6747 270.385 3
-16 0 2 12283.0 1243.06 3
-16 0 1-268.071 372.896 3
-16 0 0 9355.66 1041.70 3
-16 0 -1 236.095 310.694 3
-16 0 -2 13972.5 1333.45 3
-16 0 -3 474.725 437.375 3
-16 0 -4 42265.5 2305.44 3
-16 0 -5 36.8373 344.638 3
-16 0 -6 28263.4 1935.85 3
-16 0 -7-693.182 527.003 3
-16 0 -8-550.381 627.338 3
16 0 10 27184.0 2013.62 2
-16 1 10 24912.6 1888.88 3
-16 -1 9 7926.91 1169.20 3
-16 1 9 9143.61 1124.58 3
-16 -1 8 4709.74 876.975 3
-16 1 8 6050.35 914.824 3
-16 -1 7 2402.90 596.087 3
-16 1 7 1144.73 415.901 3
-16 -1 6 23694.5 1809.29 3
-16 1 6 23006.8 1707.87 3
-16 -1 5 97.9997 296.179 3
-16 1 5-138.741 392.053 3
-16 -1 4 595.063 374.743 3
-16 1 4 150.929 359.596 3
-16 -1 3-91.3747 391.786 3
-16 1 3-56.8294 407.508 3
-16 -1 2 58252.4 2840.65 3
-16 1 2 60171.8 2686.30 3
-16 -1 1 161.111 284.824 3
-16 1 1 527.945 375.145 3
-16 -1 0 7062.52 972.610 3
-16 1 0 5754.31 798.153 3
-16 -1 -1 14639.0 1409.33 3
-16 1 -1 12392.7 1158.23 3
-16 -1 -2 23518.4 1747.86 3
-16 1 -2 23257.3 1586.93 3
-16 -1 -3-120.479 393.680 3
-16 1 -3-184.692 285.928 3
-16 -1 -4 42137.7 2439.29 3
-16 1 -4 42323.4 2217.69 3
16 1 4 44635.4 2172.34 2
16 1 5 6940.07 900.169 2
-16 -1 -5 5688.46 960.728 3
-16 1 -5 5702.09 797.918 3
-16 -1 -6 11843.7 1277.60 3
16 1 6 14407.9 1295.38 2
16 1 7 468.677 338.908 2
-16 -1 -7 500.157 456.611 3
16 1 8 24845.7 1820.94 2
16 1 9 1991.49 626.664 2
16 1 10 10.1876 329.149 2
-16 2 11 329.879 363.929 3
-16 2 10 6287.88 954.106 3
-16 2 9 594.162 389.399 3
-16 -2 8 37546.8 2443.51 3
-16 2 8 35877.9 2191.00 3
-16 2 7 10817.3 1167.63 3
-16 -2 7 10945.8 1301.42 3
-16 -2 6 1982.63 627.443 3
-16 2 6 1001.97 406.749 3
-16 -2 5-382.336 466.484 3
-16 2 5-165.152 392.689 3
-16 -2 4 14274.6 1446.34 3
-16 2 4 14035.4 1221.07 3
-16 -2 3 934.926 404.059 3
-16 2 3 863.650 372.704 3
-16 -2 2 1808.57 550.780 3
-16 2 2 1986.55 506.840 3
-16 -2 1 5431.28 899.277 3
-16 2 1 4567.30 685.381 3
-16 -2 0 59332.4 2981.78 3
-16 -2 -1 2594.45 636.773 3
-16 -2 -2 11070.5 1288.16 3
-16 -2 -3 13712.9 1429.54 3
-16 -2 -4 10335.1 1277.81 3
16 2 4 10548.8 1084.34 2
16 2 5 2989.89 632.510 2
-16 -2 -5 2129.51 533.658 3
-16 -2 -6 35531.7 2394.92 3
16 2 6 39955.5 2211.54 2
16 2 7 839.928 407.911 2
-16 -2 -7 192.413 477.217 3
16 2 8 985.380 478.659 2
16 2 9 387.291 359.337 2
-16 -3 6 26814.8 2092.40 3
-16 -3 5 1121.94 547.947 3
-16 -3 4 1700.81 632.538 3
-16 -3 3 4434.99 839.315 3
-16 -3 2 20658.2 1805.26 3
-16 -3 1 7579.73 1105.70 3
-16 -3 0 962.952 548.496 3
-16 -3 -1 5887.93 994.527 3
-16 -3 -2 40544.7 2527.76 3
-16 -3 -3 2013.64 700.733 3
-16 -3 -4 28693.5 2173.17 3
-16 -3 -5 8058.12 1166.06 3
16 3 5 9055.69 1041.73 2
-16 -3 -6 81.2316 489.834 3
16 3 6-387.843 528.458 2
16 3 7 554.986 337.069 2
16 3 8 25197.2 1875.05 2
16 3 9 1603.20 559.506 2
-16 -4 2 1708.99 721.717 3
-16 -4 1 8378.69 1214.85 3
-16 -4 0 13252.5 1520.83 3
-16 -4 -1 1010.93 552.889 3
-16 -4 -2 12279.7 1456.92 3
-16 -4 -3 8290.13 1217.43 3
16 4 6 15062.0 1396.21 2
16 4 7 23763.6 1820.47 2
16 4 8 13403.8 1401.65 2
-17 0 8 6281.86 1026.07 3
-17 0 7-184.275 443.934 3
-17 0 6 43286.6 2520.32 3
-17 0 5 267.694 365.627 3
-17 0 4-485.865 420.968 3
-17 0 3 303.144 438.172 3
-17 0 2 33213.3 2109.89 3
-17 0 1 235.445 378.382 3
-17 0 0 1605.77 556.607 3
-17 0 -1 115.351 374.956 3
-17 0 -2 13662.8 1317.30 3
-17 0 -3-64.2219 403.394 3
-17 0 -4 13697.2 1350.11 3
-17 0 -5 38.1291 386.192 3
-17 0 -6 56651.0 2872.26 3
-17 0 -7-155.232 414.239 3
-17 1 9 409.620 355.657 3
-17 1 8 25840.0 1919.76 3
-17 -1 7 4168.07 854.530 3
-17 1 7 4059.76 789.610 3
-17 -1 6 7941.16 1093.44 3
-17 1 6 6836.36 958.633 3
-17 -1 5 906.304 532.991 3
-17 1 5 721.931 474.685 3
-17 -1 4 54582.3 2877.72 3
-17 1 4 57841.3 2737.56 3
-17 -1 3 6981.60 1004.00 3
-17 1 3 6737.35 908.303 3
-17 -1 2 4987.36 920.081 3
-17 1 2 4198.68 776.332 3
-17 -1 1-202.022 442.543 3
-17 1 1 724.170 409.946 3
-17 -1 0 19006.1 1636.68 3
-17 1 0 15456.1 1357.34 3
-17 -1 -1 1243.44 464.774 3
-17 1 -1 2992.52 648.571 3
-17 -1 -2 1851.35 524.352 3
-17 1 -2 1286.48 417.516 3
-17 -1 -3-52.0296 418.905 3
-17 -1 -4 35366.3 2265.69 3
-17 -1 -5-45.0729 398.182 3
-17 -1 -6 48504.7 2747.11 3
17 1 6 48854.8 2496.08 2
17 1 7-88.1656 345.312 2
-17 -1 -7-683.552 545.138 3
17 1 8 2041.30 548.350 2
-17 -1 -8 1774.78 627.120 3
-17 -1 -9 3259.81 757.258 3
-17 2 9 11788.7 1326.67 3
-17 2 8 12086.9 1319.60 3
-17 2 7-108.883 379.902 3
-17 2 6 21512.3 1633.79 3
-17 -2 5 1228.37 545.227 3
-17 2 5 1111.78 457.032 3
-17 -2 4 1763.61 489.869 3
-17 -2 3 423.516 385.540 3
-17 -2 2 41437.6 2525.37 3
-17 -2 1 4171.10 785.467 3
-17 -2 0 6875.37 1053.62 3
-17 -2 -1 7221.20 1069.74 3
-17 -2 -2 33360.7 2271.84 3
-17 -2 -3 713.405 323.918 3
-17 -2 -4 7318.92 1067.09 3
-17 -2 -5 979.891 472.988 3
17 2 6 4630.71 800.759 2
-17 -2 -6 4408.81 877.022 3
17 2 7 773.460 580.028 2
-17 -2 -7 271.759 463.236 3
17 2 8 49158.7 2689.04 2
-17 -3 2 1452.23 626.033 3
-17 -3 1 1896.58 617.971 3
-17 -3 0 41337.0 2647.63 3
-17 -3 -1-23.1853 515.011 3
-17 -3 -2 6886.37 1097.65 3
-17 -3 -3 7409.89 1129.79 3
17 3 7 7000.81 976.227 2
17 3 8 5074.44 862.759 2
-18 0 6 8918.76 1170.53 3
-18 0 5 84.0625 342.457 3
-18 0 4 46914.3 2632.84 3
-18 0 3-471.863 380.735 3
-18 0 2 2294.43 667.977 3
-18 0 1-432.504 462.486 3
-18 0 0 20258.0 1680.45 3
-18 0 -1 447.054 396.458 3
-18 0 -2 3083.09 712.740 3
-18 0 -3 640.609 549.341 3
-18 0 -4 60168.2 2977.19 3
-18 0 -5-247.709 538.095 3
-18 1 7-1308.43 582.241 3
-18 1 6 34723.8 2228.75 3
-18 1 5 647.276 420.826 3
-18 -1 4 3570.12 722.668 3
-18 1 4 3148.39 728.967 3
-18 -1 3-1722.75 587.486 3
-18 1 3 815.556 443.201 3
-18 -1 2 41637.5 2518.34 3
-18 1 2 36547.3 2199.65 3
-18 -1 1 232.350 366.067 3
-18 1 1-125.429 334.221 3
-18 -1 0 1035.75 435.601 3
-18 -1 -1 9188.54 1189.03 3
-18 -1 -2 26369.2 1985.83 3
-18 -1 -3 260.976 352.149 3
-18 -1 -4 9436.43 1167.94 3
-18 -1 -5 247.249 402.480 3
-18 -1 -6 21249.5 1824.51 3
-18 -1 -7 2258.48 700.505 3
-18 -2 0 63515.4 3261.95 3
-18 -2 -1 4600.86 881.496 3
-18 -2 -2 7573.82 1155.92 3
-19 0 3-672.211 589.761 3
-19 0 2 10769.3 1307.01 3
-19 0 1 39.1290 398.640 3
-19 0 0 340.746 415.786 3
-19 0 -1 166.744 518.434 3
-19 0 -2 52158.1 2826.67 3
0 0 0 0.00 0.00 0
TITL ZK1 in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 0.71073 14.092384 7.711054 15.581890 90.0000 90.3166 90.0000
ZERR 4.00 0.000345 0.000214 0.000409 0.0000 0.0026 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O Cl Cd
UNIT 64.00 72.00 16.00 4.00 8.00 4.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 37819
_shelx_res_file
;
TITL ZK1 in P21/c #14
zk1.res
created by SHELXL-2018/1 at 17:26:42 on 09-Dec-2018
REM reset to P21/c #14
CELL 0.71073 14.092384 7.711054 15.58189 90 90.3166 90
ZERR 4 0.000345 0.000214 0.000409 0 0.0026 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O Cl Cd
UNIT 64 72 16 4 8 4
L.S. 5
PLAN 15
BOND $H
fmap 2
acta 52
REM
REM
REM
WGHT 0.018200 0.544500
FVAR 3.51379
CD1 6 0.723219 0.776440 0.392855 11.00000 0.01251 0.01589 =
0.01528 0.00226 -0.00260 -0.00011
CL1 5 0.696518 0.543387 0.273811 11.00000 0.02775 0.01911 =
0.02304 -0.00313 -0.00257 -0.00444
CL2 5 0.806056 0.582475 0.495483 11.00000 0.02442 0.02458 =
0.02748 0.00809 -0.00792 0.00282
O1 4 0.922074 1.159051 0.265329 11.00000 0.02557 0.02073 =
0.01944 -0.00155 0.00717 -0.00702
N1 3 0.573428 0.769986 0.467091 11.00000 0.01669 0.01653 =
0.01696 -0.00157 -0.00156 0.00026
N3 3 0.800506 0.955620 0.283140 11.00000 0.01612 0.01490 =
0.01368 -0.00174 -0.00330 0.00005
C13 1 0.939787 1.206630 0.443967 11.00000 0.01978 0.01624 =
0.02168 -0.00341 -0.00009 0.00073
AFIX 43
H13 2 0.978734 1.270889 0.407964 11.00000 -1.20000
AFIX 0
N4 3 0.810227 1.010478 0.459779 11.00000 0.01572 0.01768 =
0.01611 0.00024 -0.00194 0.00131
N2 3 0.608112 0.948378 0.322408 11.00000 0.01749 0.01712 =
0.01800 -0.00084 -0.00364 0.00135
C2 1 0.464691 0.663960 0.571990 11.00000 0.02648 0.01971 =
0.02492 -0.00280 0.00826 -0.00252
AFIX 43
H2 2 0.455209 0.608317 0.624197 11.00000 -1.20000
AFIX 0
C5 1 0.499140 0.832226 0.422146 11.00000 0.01560 0.01439 =
0.02273 -0.00588 -0.00099 0.00115
C1 1 0.555909 0.688780 0.540963 11.00000 0.02060 0.02108 =
0.02037 -0.00137 -0.00143 -0.00042
AFIX 43
H1 2 0.606892 0.647073 0.573001 11.00000 -1.20000
AFIX 0
C16 1 0.825736 1.011933 0.545066 11.00000 0.02038 0.02267 =
0.01649 0.00101 0.00043 0.00475
AFIX 43
H16 2 0.787628 0.943211 0.579774 11.00000 -1.20000
AFIX 0
C3 1 0.388685 0.722517 0.524701 11.00000 0.01905 0.02238 =
0.03688 -0.00821 0.01074 -0.00196
AFIX 43
H3 2 0.326940 0.704118 0.543395 11.00000 -1.20000
AFIX 0
C11 1 0.840394 1.118595 0.315447 11.00000 0.01529 0.01377 =
0.01895 0.00153 -0.00164 0.00112
AFIX 13
H11 2 0.793262 1.210708 0.307416 11.00000 -1.20000
AFIX 0
C15 1 0.895761 1.111017 0.583265 11.00000 0.02868 0.02584 =
0.01581 -0.00627 -0.00578 0.00800
AFIX 43
H15 2 0.903037 1.112324 0.642619 11.00000 -1.20000
AFIX 0
C6 1 0.521705 0.930959 0.343425 11.00000 0.01758 0.01846 =
0.02069 -0.00367 -0.00716 0.00326
AFIX 43
H6 2 0.473605 0.979249 0.310037 11.00000 -1.20000
AFIX 0
C12 1 0.866102 1.108385 0.410114 11.00000 0.01499 0.01479 =
0.01522 -0.00130 -0.00087 0.00447
C7 1 0.636781 1.054656 0.250010 11.00000 0.02044 0.02106 =
0.01768 0.00327 -0.00897 0.00238
AFIX 23
H7A 2 0.645255 1.173848 0.268419 11.00000 -1.20000
H7B 2 0.587896 1.052234 0.205957 11.00000 -1.20000
AFIX 0
C4 1 0.405905 0.809850 0.448323 11.00000 0.01352 0.02121 =
0.03348 -0.00946 -0.00224 0.00144
AFIX 43
H4 2 0.355897 0.852522 0.415349 11.00000 -1.20000
AFIX 0
C14 1 0.954787 1.208135 0.531701 11.00000 0.01939 0.02411 =
0.02561 -0.01002 -0.00508 0.00242
AFIX 43
H14 2 1.003759 1.273393 0.555563 11.00000 -1.20000
AFIX 0
C9 1 0.886006 0.864238 0.252019 11.00000 0.01767 0.01783 =
0.02001 0.00108 0.00074 0.00154
AFIX 23
H9A 2 0.869661 0.779612 0.208315 11.00000 -1.20000
H9B 2 0.918823 0.806116 0.298736 11.00000 -1.20000
AFIX 0
C8 1 0.729768 0.984767 0.213788 11.00000 0.02163 0.02260 =
0.01247 0.00003 -0.00367 -0.00171
AFIX 23
H8A 2 0.717758 0.876428 0.184015 11.00000 -1.20000
H8B 2 0.755034 1.066845 0.172643 11.00000 -1.20000
AFIX 0
C10 1 0.946244 1.009291 0.215018 11.00000 0.02058 0.02145 =
0.02281 0.00090 0.00374 0.00090
AFIX 23
H10A 2 1.013267 0.982586 0.220492 11.00000 -1.20000
H10B 2 0.931198 1.027972 0.154904 11.00000 -1.20000
AFIX 0
HKLF 4
REM ZK1 in P21/c #14
REM R1 = 0.0255 for 3468 Fo > 4sig(Fo) and 0.0320 for all 3937 data
REM 217 parameters refined using 0 restraints
END
WGHT 0.0182 0.5445
REM Highest difference peak 0.403, deepest hole -0.403, 1-sigma level 0.088
Q1 1 0.7451 0.8738 0.3452 11.00000 0.05 0.40
Q2 1 0.5775 1.0042 0.3434 11.00000 0.05 0.39
Q3 1 0.6280 1.0000 0.2926 11.00000 0.05 0.39
Q4 1 0.4578 0.8650 0.4411 11.00000 0.05 0.37
Q5 1 0.5069 0.8716 0.3875 11.00000 0.05 0.37
Q6 1 0.7553 0.5224 0.5116 11.00000 0.05 0.34
Q7 1 0.8141 0.5594 0.5836 11.00000 0.05 0.34
Q8 1 0.7374 0.6898 0.3450 11.00000 0.05 0.33
Q9 1 0.3388 0.5552 0.5665 11.00000 0.05 0.32
Q10 1 0.7803 0.5600 0.2797 11.00000 0.05 0.32
Q11 1 0.9626 1.1527 0.4829 11.00000 0.05 0.32
Q12 1 0.7701 0.9055 0.3127 11.00000 0.05 0.32
Q13 1 0.3970 0.7213 0.4600 11.00000 0.05 0.31
Q14 1 0.5783 0.9038 0.3083 11.00000 0.05 0.31
Q15 1 0.7619 0.9777 0.4452 11.00000 0.05 0.31
;
_shelx_res_checksum 92093
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Cd Cd1 0.72322(2) 0.77644(2) 0.39286(2) 0.01457(6) Uani d 1
Cl Cl1 0.69652(4) 0.54339(7) 0.27381(4) 0.02331(13) Uani d 1
Cl Cl2 0.80606(4) 0.58248(8) 0.49548(4) 0.02552(14) Uani d 1
O O1 0.92207(12) 1.1591(2) 0.26533(10) 0.0219(4) Uani d 1
N N1 0.57343(14) 0.7700(2) 0.46709(12) 0.0167(4) Uani d 1
N N3 0.80051(13) 0.9556(2) 0.28314(11) 0.0149(4) Uani d 1
C C13 0.93979(17) 1.2066(3) 0.44397(15) 0.0192(5) Uani d 1
H H13 0.978734 1.270889 0.407964 0.023 Uiso calc 1
N N4 0.81023(13) 1.0105(2) 0.45978(12) 0.0165(4) Uani d 1
N N2 0.60811(13) 0.9484(2) 0.32241(12) 0.0176(4) Uani d 1
C C2 0.46469(17) 0.6640(3) 0.57199(16) 0.0237(5) Uani d 1
H H2 0.455209 0.608317 0.624197 0.028 Uiso calc 1
C C5 0.49914(16) 0.8322(3) 0.42215(15) 0.0176(5) Uani d 1
C C1 0.55591(17) 0.6888(3) 0.54096(15) 0.0207(5) Uani d 1
H H1 0.606892 0.647073 0.573001 0.025 Uiso calc 1
C C16 0.82574(17) 1.0119(3) 0.54507(15) 0.0198(5) Uani d 1
H H16 0.787628 0.943211 0.579774 0.024 Uiso calc 1
C C3 0.38868(18) 0.7225(3) 0.52470(17) 0.0261(6) Uani d 1
H H3 0.326940 0.704118 0.543395 0.031 Uiso calc 1
C C11 0.84039(16) 1.1186(3) 0.31545(14) 0.0160(5) Uani d 1
H H11 0.793262 1.210708 0.307416 0.019 Uiso calc 1
C C15 0.89576(17) 1.1110(3) 0.58327(15) 0.0235(5) Uani d 1
H H15 0.903037 1.112324 0.642619 0.028 Uiso calc 1
C C6 0.52171(16) 0.9310(3) 0.34342(15) 0.0189(5) Uani d 1
H H6 0.473605 0.979249 0.310037 0.023 Uiso calc 1
C C12 0.86610(16) 1.1084(3) 0.41011(14) 0.0150(5) Uani d 1
C C7 0.63678(16) 1.0547(3) 0.25001(15) 0.0198(5) Uani d 1
H H7A 0.645255 1.173848 0.268419 0.024 Uiso calc 1
H H7B 0.587896 1.052234 0.205957 0.024 Uiso calc 1
C C4 0.40591(17) 0.8099(3) 0.44832(17) 0.0227(5) Uani d 1
H H4 0.355897 0.852522 0.415349 0.027 Uiso calc 1
C C14 0.95479(17) 1.2081(3) 0.53170(16) 0.0231(5) Uani d 1
H H14 1.003759 1.273393 0.555563 0.028 Uiso calc 1
C C9 0.88601(16) 0.8642(3) 0.25202(15) 0.0185(5) Uani d 1
H H9A 0.869661 0.779612 0.208315 0.022 Uiso calc 1
H H9B 0.918823 0.806116 0.298736 0.022 Uiso calc 1
C C8 0.72977(16) 0.9848(3) 0.21379(14) 0.0189(5) Uani d 1
H H8A 0.717758 0.876428 0.184015 0.023 Uiso calc 1
H H8B 0.755034 1.066845 0.172643 0.023 Uiso calc 1
C C10 0.94624(17) 1.0093(3) 0.21502(15) 0.0216(5) Uani d 1
H H10A 1.013267 0.982586 0.220492 0.026 Uiso calc 1
H H10B 0.931198 1.027972 0.154904 0.026 Uiso calc 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd1 0.01251(9) 0.01589(9) 0.01528(9) -0.00011(6) -0.00260(6) 0.00226(6)
Cl1 0.0278(3) 0.0191(3) 0.0230(3) -0.0044(2) -0.0026(3) -0.0031(2)
Cl2 0.0244(3) 0.0246(3) 0.0275(3) 0.0028(2) -0.0079(3) 0.0081(3)
O1 0.0256(9) 0.0207(8) 0.0194(8) -0.0070(7) 0.0072(7) -0.0016(7)
N1 0.0167(10) 0.0165(10) 0.0170(10) 0.0003(8) -0.0016(8) -0.0016(8)
N3 0.0161(10) 0.0149(9) 0.0137(9) 0.0001(8) -0.0033(8) -0.0017(8)
C13 0.0198(12) 0.0162(11) 0.0217(12) 0.0007(10) -0.0001(10) -0.0034(10)
N4 0.0157(10) 0.0177(10) 0.0161(9) 0.0013(8) -0.0019(8) 0.0002(8)
N2 0.0175(10) 0.0171(10) 0.0180(10) 0.0014(8) -0.0036(8) -0.0008(8)
C2 0.0265(14) 0.0197(12) 0.0249(13) -0.0025(11) 0.0083(11) -0.0028(10)
C5 0.0156(11) 0.0144(11) 0.0227(12) 0.0011(9) -0.0010(10) -0.0059(10)
C1 0.0206(12) 0.0211(12) 0.0204(12) -0.0004(10) -0.0014(10) -0.0014(10)
C16 0.0204(12) 0.0227(12) 0.0165(11) 0.0047(10) 0.0004(10) 0.0010(10)
C3 0.0191(13) 0.0224(13) 0.0369(15) -0.0020(10) 0.0107(12) -0.0082(11)
C11 0.0153(11) 0.0138(11) 0.0190(11) 0.0011(9) -0.0016(9) 0.0015(9)
C15 0.0287(14) 0.0258(13) 0.0158(12) 0.0080(11) -0.0058(11) -0.0063(10)
C6 0.0176(12) 0.0185(12) 0.0207(12) 0.0033(9) -0.0072(10) -0.0037(10)
C12 0.0150(11) 0.0148(11) 0.0152(11) 0.0045(9) -0.0009(9) -0.0013(9)
C7 0.0204(12) 0.0211(12) 0.0177(11) 0.0024(10) -0.0090(10) 0.0033(10)
C4 0.0135(12) 0.0212(13) 0.0335(14) 0.0014(10) -0.0022(11) -0.0095(11)
C14 0.0194(12) 0.0241(13) 0.0256(13) 0.0024(10) -0.0051(11) -0.0100(11)
C9 0.0177(12) 0.0178(12) 0.0200(12) 0.0015(10) 0.0007(10) 0.0011(10)
C8 0.0216(12) 0.0226(12) 0.0125(11) -0.0017(10) -0.0037(9) 0.0000(10)
C10 0.0206(12) 0.0214(12) 0.0228(12) 0.0009(10) 0.0037(10) 0.0009(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl2 Cd1 Cl1 96.24(2)
N1 Cd1 Cl1 101.74(5)
N1 Cd1 Cl2 95.08(5)
N1 Cd1 N3 137.50(6)
N1 Cd1 N4 104.58(6)
N3 Cd1 Cl1 87.44(4)
N3 Cd1 Cl2 125.41(5)
N4 Cd1 Cl1 153.21(5)
N4 Cd1 Cl2 86.34(5)
N4 Cd1 N3 69.78(6)
N2 Cd1 Cl1 87.72(5)
N2 Cd1 Cl2 163.60(5)
N2 Cd1 N1 68.52(6)
N2 Cd1 N3 70.54(6)
N2 Cd1 N4 97.30(6)
C11 O1 C10 108.46(17)
C5 N1 Cd1 115.06(15)
C1 N1 Cd1 126.13(16)
C1 N1 C5 118.0(2)
C11 N3 Cd1 114.46(13)
C11 N3 C9 102.10(17)
C11 N3 C8 112.05(17)
C9 N3 Cd1 108.97(13)
C9 N3 C8 112.24(17)
C8 N3 Cd1 107.06(13)
C12 C13 H13 120.3
C14 C13 H13 120.3
C14 C13 C12 119.4(2)
C16 N4 Cd1 120.79(15)
C12 N4 Cd1 118.04(14)
C12 N4 C16 118.2(2)
C6 N2 Cd1 118.56(16)
C6 N2 C7 122.1(2)
C7 N2 Cd1 118.96(14)
C1 C2 H2 120.4
C3 C2 H2 120.4
C3 C2 C1 119.2(2)
N1 C5 C6 116.4(2)
N1 C5 C4 122.5(2)
C4 C5 C6 121.0(2)
N1 C1 C2 122.7(2)
N1 C1 H1 118.6
C2 C1 H1 118.6
N4 C16 H16 118.6
N4 C16 C15 122.8(2)
C15 C16 H16 118.6
C2 C3 H3 120.7
C2 C3 C4 118.6(2)
C4 C3 H3 120.7
O1 C11 N3 107.95(17)
O1 C11 H11 108.6
O1 C11 C12 110.70(18)
N3 C11 H11 108.6
N3 C11 C12 112.23(18)
C12 C11 H11 108.6
C16 C15 H15 120.6
C16 C15 C14 118.7(2)
C14 C15 H15 120.6
N2 C6 C5 118.6(2)
N2 C6 H6 120.7
C5 C6 H6 120.7
C13 C12 C11 121.0(2)
N4 C12 C13 121.9(2)
N4 C12 C11 116.89(19)
N2 C7 H7A 109.8
N2 C7 H7B 109.8
N2 C7 C8 109.30(18)
H7A C7 H7B 108.3
C8 C7 H7A 109.8
C8 C7 H7B 109.8
C5 C4 C3 118.8(2)
C5 C4 H4 120.6
C3 C4 H4 120.6
C13 C14 H14 120.6
C15 C14 C13 118.8(2)
C15 C14 H14 120.6
N3 C9 H9A 111.1
N3 C9 H9B 111.1
N3 C9 C10 103.38(18)
H9A C9 H9B 109.1
C10 C9 H9A 111.1
C10 C9 H9B 111.1
N3 C8 C7 111.02(17)
N3 C8 H8A 109.4
N3 C8 H8B 109.4
C7 C8 H8A 109.4
C7 C8 H8B 109.4
H8A C8 H8B 108.0
O1 C10 C9 104.47(17)
O1 C10 H10A 110.9
O1 C10 H10B 110.9
C9 C10 H10A 110.9
C9 C10 H10B 110.9
H10A C10 H10B 108.9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cd1 Cl1 2.6085(6)
Cd1 Cl2 2.4772(6)
Cd1 N1 2.4132(19)
Cd1 N3 2.4573(18)
Cd1 N4 2.4153(19)
Cd1 N2 2.3610(19)
O1 C11 1.429(3)
O1 C10 1.438(3)
N1 C5 1.345(3)
N1 C1 1.335(3)
N3 C11 1.465(3)
N3 C9 1.480(3)
N3 C8 1.483(3)
C13 H13 0.9300
C13 C12 1.387(3)
C13 C14 1.382(3)
N4 C16 1.346(3)
N4 C12 1.340(3)
N2 C6 1.270(3)
N2 C7 1.453(3)
C2 H2 0.9300
C2 C1 1.389(3)
C2 C3 1.373(4)
C5 C6 1.480(3)
C5 C4 1.389(3)
C1 H1 0.9300
C16 H16 0.9300
C16 C15 1.380(3)
C3 H3 0.9300
C3 C4 1.390(4)
C11 H11 0.9800
C11 C12 1.519(3)
C15 H15 0.9300
C15 C14 1.380(3)
C6 H6 0.9300
C7 H7A 0.9700
C7 H7B 0.9700
C7 C8 1.528(3)
C4 H4 0.9300
C14 H14 0.9300
C9 H9A 0.9700
C9 H9B 0.9700
C9 C10 1.520(3)
C8 H8A 0.9700
C8 H8B 0.9700
C10 H10A 0.9700
C10 H10B 0.9700
_cod_database_fobs_code 2021682