#------------------------------------------------------------------------------
#$Date: 2024-08-13 04:58:08 +0300 (Tue, 13 Aug 2024) $
#$Revision: 294093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312573.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_2312573
loop_
_publ_author_name
'Dailey, Maegan'
'Jackson, Eric W.'
'Ramadhar, Timothy R.'
_publ_section_title
;
Crystal structures, phase transition, and Hirshfeld surface analyses of
the bromide and chloride congeners of
aqua[2,4,6-tris(pyridin-4-yl)-1,3,5-triazine]zinc(II) halide.
;
_journal_coeditor_code ZO3049
_journal_issue 9
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi 10.1107/S205322962400737X
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac '[Zn (C18 H12 N6) (H2 O)] Br2'
_chemical_formula_moiety 'C18 H14 N6 O Zn 2+, 2(Br -)'
_chemical_formula_sum 'C18 H14 Br2 N6 O Zn'
_chemical_formula_weight 555.54
_chemical_name_systematic
;
Aqua[2,4,6-tris(pyridin-4-yl)-1,3,5-triazine]zinc(II) dibromide
;
_space_group_crystal_system orthorhombic
_space_group_IT_number 62
_space_group_name_Hall '-P 2ac 2n'
_space_group_name_H-M_alt 'P n m a'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 14.4614(2)
_cell_length_b 14.1299(2)
_cell_length_c 10.1503(2)
_cell_measurement_reflns_used 4994
_cell_measurement_temperature 299.14(10)
_cell_measurement_theta_max 77.4140
_cell_measurement_theta_min 5.3110
_cell_volume 2074.09(6)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 299.14(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0299
_diffrn_reflns_av_unetI/netI 0.0254
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_h_min -18
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 8078
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 77.748
_diffrn_reflns_theta_min 5.324
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 6.337
_exptl_absorpt_correction_T_max 0.870
_exptl_absorpt_correction_T_min 0.646
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO (Rigaku OD, 2022)
;
_exptl_crystal_colour 'clear colourless'
_exptl_crystal_density_diffrn 1.779
_exptl_crystal_description prism
_exptl_crystal_F_000 1088
_exptl_crystal_size_max 0.101
_exptl_crystal_size_mid 0.074
_exptl_crystal_size_min 0.06
_refine_diff_density_max 0.523
_refine_diff_density_min -0.603
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.083
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 140
_refine_ls_number_reflns 2213
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.083
_refine_ls_R_factor_all 0.0379
_refine_ls_R_factor_gt 0.0318
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+1.6919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0839
_refine_ls_wR_factor_ref 0.0939
_reflns_number_gt 1901
_reflns_number_total 2213
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zo3049sup1.cif
_cod_data_source_block 1
_cod_database_code 2312573
_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_estimated_absorpt_t_min 0.567
_shelx_estimated_absorpt_t_max 0.702
_shelx_hkl_file
;
0 0 -1 31.3696 11.9363 7
0 0 -2 454898. 12500.5 7
0 0 -3 4.99040 25.6535 7
0 0 -4 99322.5 2810.79 7
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0 0 6 81421.4 2336.07 3
0 0 7 58.3738 46.8594 3
0 0 8 5164.02 264.111 3
0 0 9-49.1246 120.000 5
0 0 9-22.4682 66.4176 3
0 0 10 8107.72 366.138 3
0 0 11 10.5894 56.1640 13
0 0 12 780.769 77.9566 13
0 -1 0 37.9696 15.5370 5
0 -1 1 17576.1 553.382 5
0 -1 -2 62.4956 21.5556 2
0 -1 2 5.23413 18.2827 2
0 -1 -3 137123. 3836.08 7
0 1 -4-8.08360 29.8539 7
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0 -1 6 20.4414 48.7323 3
0 1 6 20.4081 55.8266 3
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0 1 7 410.525 72.6702 3
0 -1 8-43.4710 113.519 5
0 -1 8 50.1304 57.0621 3
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0 -1 9 1354.00 139.882 3
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0 -1 11 143.616 64.5094 13
0 1 11 190.161 73.1642 13
0 1 12-6.43640 39.4185 13
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0 -2 0 51077.0 1476.70 5
0 -2 1 32.7824 37.8136 5
0 -2 2 205657. 5782.17 5
0 -2 3 9.91691 31.7227 2
0 -2 -3 12.5372 27.2895 2
0 -2 4 19843.8 611.510 3
0 2 -5 72.5349 47.4004 7
0 -2 5 80.4632 45.0744 3
0 2 6 27211.2 853.312 3
0 -2 6 27709.9 853.363 3
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0 2 12 363.518 63.2489 13
0 -3 0 30.4644 39.1594 5
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0 -3 2 519.263 90.8864 5
0 -3 -3 124806. 3532.70 2
0 -3 3 125434. 3545.86 2
0 -3 3 123583. 3647.72 5
0 -3 4 140.496 76.4138 5
0 -3 4 13.4473 37.7800 2
0 -3 4 52.9476 35.0141 3
0 -3 5 180120. 5430.47 5
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0 3 6 7.83884 45.1969 3
0 -3 6 32.1161 98.3430 5
0 -3 6-7.68867 47.6192 3
0 3 7 55555.1 1621.95 3
0 -3 7 47713.5 1957.17 5
0 -3 8 43.0447 88.8647 5
0 3 8-10.6103 57.1208 3
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0 -3 9 25413.8 1271.97 5
0 3 10-10.4085 52.6353 3
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0 3 11 687.081 100.918 13
0 3 12-26.1881 39.1800 13
0 -4 0 51451.1 1566.04 5
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0 -4 2 88755.6 2648.43 5
0 -4 -3 42.1751 53.3190 2
0 -4 3-11.3582 50.2919 2
0 -4 3-16.9296 56.3563 5
0 -4 4 7986.94 349.277 2
0 -4 4 7683.35 440.876 5
0 -4 -4 7754.68 334.258 2
0 -4 5 135.227 99.9481 5
0 -4 6 9890.57 616.948 5
0 -4 7 117.635 120.105 5
0 -4 -7 50.8124 61.0100 11
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0 -4 -8 539.728 101.610 11
0 -4 8 519.940 179.561 5
0 4 8 597.049 97.1691 3
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0 -5 3 45432.1 1430.94 2
0 -5 3 41511.6 1482.60 5
0 -5 -3 44771.3 1416.62 2
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0 -5 4 94.2664 87.0323 5
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0 -5 5 65535.7 2221.16 5
0 -5 6 35.5267 86.7872 5
0 5 7 5846.07 276.099 3
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0 -5 -7 4791.49 283.181 11
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0 5 10 9.46582 44.5697 3
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1 1 -4 1800.78 104.812 7
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-15 -8 0-7.79711 43.1984 6
-15 8 0 46.1747 34.1124 10
-15 -8 1 4239.72 197.984 6
-15 -8 -1 3916.52 192.487 6
-15 8 2 108.183 37.8286 10
-15 8 3 602.080 58.0244 10
-15 -9 0 30.4766 34.2412 6
-15 -9 1 4763.33 205.282 6
-15 -9 -1 4657.26 202.455 6
-16 0 0 1272.52 130.284 10
-16 0 -1-53.2918 65.2759 10
-16 0 1 10.4904 57.3014 10
-16 0 1-10.4975 54.8281 9
-16 0 -2 374.286 85.8691 10
-16 0 2 484.018 82.8891 10
-16 0 2 406.535 81.0012 9
-16 0 3 8.84747 45.4814 10
-16 0 3-37.8141 55.8877 9
-16 0 4 454.956 69.8531 10
-16 0 4 596.953 81.8648 9
-16 0 5 83.1673 35.3457 10
-16 0 5 92.9232 45.0942 9
-16 0 6 4.33848 25.0149 9
-16 -1 0 11891.0 468.260 10
-16 -1 -1 122.427 67.9311 10
-16 -1 1-9.99241 56.8794 10
-16 -1 -2 8050.87 344.140 10
-16 -1 2 7758.19 333.739 10
-16 1 2 7443.92 340.774 10
-16 1 2 7551.23 340.289 9
-16 -1 3 40.4834 44.8746 10
-16 1 3 55.3458 48.9438 10
-16 1 3 65.2479 56.4501 9
-16 -1 4 2923.24 159.956 10
-16 1 4 3236.78 177.868 10
-16 1 4 2990.94 175.160 9
-16 1 5 1219.78 88.9861 10
-16 1 5 1137.01 92.7162 9
-16 -1 6 8.18648 23.9100 9
-16 1 6 41.4837 25.7007 9
-16 -2 0 789.943 100.033 10
-16 2 0 564.647 110.066 10
-16 -2 -1 1682.33 136.459 10
-16 2 -1 1487.23 138.998 10
-16 -2 1 1396.83 125.920 10
-16 2 -2 475.101 89.9763 10
-16 -2 2 387.931 70.1723 10
-16 -2 2 467.030 81.4402 9
-16 2 2 580.420 87.8943 9
-16 -2 3 1330.65 108.537 10
-16 2 3 1609.55 132.908 10
-16 -2 3 1641.49 130.476 9
-16 2 3 1527.60 125.502 9
-16 -2 4 4.90221 18.1062 10
-16 2 4-7.90816 43.8086 10
-16 -2 4 22.4257 45.7806 9
-16 2 4 60.6660 46.4422 9
-16 2 5 1783.18 116.626 10
-16 -2 5 1969.51 119.448 9
-16 2 5 1872.61 117.975 9
-16 -3 0 106.924 54.7682 10
-16 3 0-20.7897 63.6681 10
-16 -3 1 99.9763 53.1585 10
-16 3 -1 70.4103 59.4859 10
-16 3 1 10.3048 58.6707 10
-16 3 -2 378.758 80.5461 10
-16 -3 2 331.946 57.2675 10
-16 3 2 334.355 73.2248 10
-16 3 2 325.962 67.8382 9
-16 -3 3 4.93469 12.8866 10
-16 -3 3-23.1211 45.5622 9
-16 3 3 31.2574 46.7565 9
-16 -3 4 97.2947 44.1507 9
-16 3 4 178.466 53.3205 9
-16 3 5 143.179 41.1352 10
-16 -3 5 117.637 34.6930 9
-16 3 5 164.758 39.6968 9
-16 4 0 1661.31 137.013 10
-16 4 -1 419.233 78.8314 10
-16 4 1 639.049 91.7402 10
-16 4 -2 106.785 55.2183 10
-16 4 2-18.2318 48.3562 10
-16 4 3 2535.77 159.374 10
-16 4 4 55.6086 43.0603 10
-16 4 4 20.6198 31.9395 9
-16 5 0 2021.46 143.245 10
-16 5 -1 217.906 60.0373 10
-16 5 1 259.257 62.5900 10
-16 5 2 1246.74 110.030 10
-16 5 3 57.4121 47.3436 10
-16 5 4 555.065 67.8215 10
-16 5 5 329.657 42.7900 10
-16 6 0 763.664 81.7082 10
-16 6 -1 301.110 53.6437 10
-16 6 1 284.631 57.2243 10
-16 6 2 135.426 48.5118 10
-16 6 3 39.6359 33.0810 10
-16 6 4 265.754 40.6763 10
-16 7 0 9630.57 327.572 10
-16 7 1 36.8297 34.0183 10
-16 7 2 7682.38 272.460 10
-17 0 0-30.7707 51.2227 10
-17 0 -1 9010.59 347.571 10
-17 0 1 8445.02 339.441 10
-17 0 2 108.930 48.3731 10
-17 0 3 6296.33 249.835 10
-17 0 4-14.7281 22.5530 10
-17 -1 0 64.3809 49.8630 10
-17 1 0-31.7311 49.6741 10
-17 -1 1 1551.84 113.255 10
-17 1 1 1226.94 109.410 10
-17 -1 2 163.032 45.9512 10
-17 1 2 250.279 56.2805 10
-17 -1 3 176.471 38.3554 10
-17 1 3 133.341 45.3234 10
-17 1 4 4.35048 26.3390 10
-17 -2 1 831.386 79.2174 10
-17 2 -1 857.354 93.1586 10
-17 -2 2 42.3681 33.6863 10
-17 2 3 159.145 45.7694 10
-17 2 4 431.233 49.7835 10
-17 3 0 22.0205 44.9567 10
-17 3 -1 368.982 62.6174 10
-17 3 1 284.026 59.2841 10
-17 3 2 2701.03 152.519 10
-17 4 0 51.5769 42.1131 10
-17 4 -1 1057.28 87.5078 10
-17 4 1 1046.23 93.5785 10
-17 4 2 197.227 49.3403 10
-17 4 3 20.0229 30.3106 10
-17 5 0 20.3878 33.2797 10
-17 5 1 827.532 72.8083 10
-17 5 2 1170.49 82.1517 10
-17 5 3-7.50045 20.7756 10
-18 1 1 41.9856 29.5438 10
-18 3 1 162.407 31.5719 10
0 0 0 0.00 0.00 0
TITL 19B4-RT in Pnma
REM Pnma (#62, found as Pcmn in -cba setting)
CELL 1.54184 14.461364 14.129907 10.150295 90.0000 90.0000 90.0000
ZERR 4.00 0.000209 0.000237 0.000177 0.0000 0.0000 0.0000
LATT 1
SYMM -x+1/2,-y, z+1/2
SYMM -x, y+1/2,-z
SYMM x+1/2,-y+1/2,-z+1/2
SFAC C H N O Zn Br
UNIT 72.00 56.00 24.00 4.00 4.00 8.00
REM CrysAlisPro recorded range (K): Min=299.1; max=299.2; aver:299.1
TEMP 26
SIZE 0.06 0.07 0.10
TREF
HKLF 4
END
;
_shelx_hkl_checksum 46583
_shelx_res_file
;
TITL 19b4-rt_a.res in Pnma
19b4-rt.res
created by SHELXL-2019/2 at 12:55:27 on 30-Apr-2024
REM Old TITL 19B4-RT in Pnma
REM SHELXT solution in Pnma: R1 0.183, Rweak 0.016, Alpha 0.016
REM 0.615 for 219 systematic absences, Orientation as input
REM Formula found by SHELXT: C20 N4 O Zn Br2
CELL 1.54184 14.4614 14.1299 10.1503 90 90 90
ZERR 4 0.0002 0.0002 0.0002 0 0 0
LATT 1
SYMM 0.5-X,-Y,0.5+Z
SYMM -X,0.5+Y,-Z
SYMM 0.5+X,0.5-Y,0.5-Z
SFAC C H N O Zn Br
UNIT 72 56 24 4 4 8
EQIV $1 1.5-X,1-Y,-0.5+Z
L.S. 10
PLAN 1
SIZE 0.06 0.074 0.101
TEMP 26
CONF
HTAB O1 N4_$1
list 4
MORE -1
BOND $H
fmap 2
acta
REM
REM
REM
WGHT 0.040700 1.691900
FVAR 2.75891
BR1 6 0.299119 0.104541 0.532130 11.00000 0.06134 0.06297 =
0.09159 0.02113 0.00098 -0.02103
ZN1 5 0.355455 0.250000 0.455648 10.50000 0.03221 0.04042 =
0.05772 0.00000 0.00029 0.00000
O1 4 0.351775 0.250000 0.259279 10.50000 0.04903 0.04023 =
0.06004 0.00000 -0.00035 0.00000
H11 2 0.378051 0.298296 0.237521 11.00000 0.10491
N1 3 0.497152 0.250000 0.489577 10.50000 0.03225 0.03843 =
0.05777 0.00000 -0.00421 0.00000
N2 3 0.825479 0.333997 0.595766 11.00000 0.03715 0.03872 =
0.05871 -0.00153 -0.00581 0.00015
N3 3 0.961020 0.250000 0.653779 10.50000 0.03536 0.04372 =
0.05791 0.00000 -0.00537 0.00000
N4 3 1.052520 0.592597 0.692822 11.00000 0.06172 0.05022 =
0.06429 -0.01022 -0.00414 -0.01474
C1 1 0.544144 0.330780 0.500754 11.00000 0.03790 0.03848 =
0.08197 -0.00108 -0.00789 0.00596
AFIX 43
H1 2 0.512457 0.387541 0.490112 11.00000 -1.20000
AFIX 0
C2 1 0.638020 0.334008 0.527498 11.00000 0.03847 0.03722 =
0.07944 0.00029 -0.00855 -0.00356
AFIX 43
H2 2 0.668539 0.391647 0.535639 11.00000 -1.20000
AFIX 0
C3 1 0.685095 0.250000 0.541746 10.50000 0.03491 0.04319 =
0.04997 0.00000 -0.00222 0.00000
C4 1 0.784728 0.250000 0.579143 10.50000 0.03350 0.04263 =
0.04950 0.00000 -0.00434 0.00000
C5 1 0.913975 0.329686 0.633613 11.00000 0.03766 0.04381 =
0.04766 -0.00231 -0.00307 -0.00094
C6 1 1.098325 0.511436 0.691907 11.00000 0.04691 0.06182 =
0.07170 -0.01616 -0.00580 -0.00946
AFIX 43
H6 2 1.162032 0.513279 0.704152 11.00000 -1.20000
AFIX 0
C7 1 1.057153 0.424328 0.673870 11.00000 0.04232 0.05290 =
0.06842 -0.00700 -0.00522 -0.00249
AFIX 43
H7 2 1.092237 0.369168 0.674290 11.00000 -1.20000
AFIX 0
C8 1 0.961959 0.420921 0.655044 11.00000 0.04039 0.04530 =
0.04769 -0.00096 -0.00302 -0.00487
C9 1 0.913748 0.504933 0.655389 11.00000 0.04708 0.04859 =
0.06987 -0.00007 -0.00921 -0.00112
AFIX 43
H9 2 0.850020 0.505362 0.643104 11.00000 -1.20000
AFIX 0
C10 1 0.961416 0.588653 0.674257 11.00000 0.06380 0.04565 =
0.07762 -0.00444 -0.00611 -0.00061
AFIX 43
H10 2 0.928224 0.645026 0.673975 11.00000 -1.20000
AFIX 0
HKLF 4
REM 19b4-rt_a.res in Pnma
REM wR2 = 0.0939, GooF = S = 1.083, Restrained GooF = 1.083 for all data
REM R1 = 0.0318 for 1901 Fo > 4sig(Fo) and 0.0379 for all 2213 data
REM 140 parameters refined using 0 restraints
END
WGHT 0.0407 1.6919
REM Highest difference peak 0.523, deepest hole -0.603, 1-sigma level 0.076
Q1 1 0.2809 0.1584 0.5736 11.00000 0.05 0.52
;
_shelx_res_checksum 36208
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.29912(3) 0.10454(3) 0.53213(5) 0.07197(17) Uani d 1 . .
Zn Zn1 0.35545(3) 0.250000 0.45565(5) 0.04345(16) Uani d 1 . .
O O1 0.3518(2) 0.250000 0.2593(3) 0.0498(7) Uani d 1 . .
H H11 0.378(3) 0.298(3) 0.238(5) 0.105(17) Uiso d 1 . .
N N1 0.4972(2) 0.250000 0.4896(3) 0.0428(7) Uani d 1 . .
N N2 0.82548(15) 0.33400(16) 0.5958(2) 0.0449(5) Uani d 1 . .
N N3 0.9610(2) 0.250000 0.6538(4) 0.0457(7) Uani d 1 . .
N N4 1.05252(19) 0.59260(19) 0.6928(3) 0.0587(7) Uani d 1 . .
C C1 0.54414(19) 0.3308(2) 0.5008(3) 0.0528(7) Uani d 1 . .
H H1 0.512457 0.387541 0.490112 0.063 Uiso calc 1 . .
C C2 0.63802(19) 0.3340(2) 0.5275(3) 0.0517(7) Uani d 1 . .
H H2 0.668539 0.391647 0.535639 0.062 Uiso calc 1 . .
C C3 0.6851(3) 0.250000 0.5417(4) 0.0427(8) Uani d 1 . .
C C4 0.7847(2) 0.250000 0.5791(4) 0.0419(8) Uani d 1 . .
C C5 0.91397(17) 0.32969(19) 0.6336(3) 0.0430(6) Uani d 1 . .
C C6 1.0983(2) 0.5114(2) 0.6919(4) 0.0601(8) Uani d 1 . .
H H6 1.162032 0.513279 0.704152 0.072 Uiso calc 1 . .
C C7 1.0572(2) 0.4243(2) 0.6739(3) 0.0545(7) Uani d 1 . .
H H7 1.092237 0.369168 0.674290 0.065 Uiso calc 1 . .
C C8 0.96196(18) 0.4209(2) 0.6550(3) 0.0445(6) Uani d 1 . .
C C9 0.9137(2) 0.5049(2) 0.6554(3) 0.0552(7) Uani d 1 . .
H H9 0.850020 0.505362 0.643104 0.066 Uiso calc 1 . .
C C10 0.9614(2) 0.5887(2) 0.6743(4) 0.0624(8) Uani d 1 . .
H H10 0.928224 0.645026 0.673975 0.075 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
Br1 0.0613(2) 0.0630(3) 0.0916(3) -0.02103(17) 0.00098(18) 0.02113(19)
Zn1 0.0322(3) 0.0404(3) 0.0577(3) 0.000 0.0003(2) 0.000
O1 0.0490(16) 0.0402(15) 0.0600(17) 0.000 -0.0003(13) 0.000
N1 0.0323(14) 0.0384(17) 0.0578(19) 0.000 -0.0042(13) 0.000
N2 0.0371(11) 0.0387(12) 0.0587(13) 0.0002(9) -0.0058(10) -0.0015(10)
N3 0.0354(15) 0.0437(17) 0.0579(19) 0.000 -0.0054(14) 0.000
N4 0.0617(16) 0.0502(14) 0.0643(16) -0.0147(12) -0.0041(13) -0.0102(12)
C1 0.0379(13) 0.0385(15) 0.082(2) 0.0060(12) -0.0079(14) -0.0011(14)
C2 0.0385(14) 0.0372(15) 0.079(2) -0.0036(11) -0.0085(13) 0.0003(14)
C3 0.0349(17) 0.043(2) 0.050(2) 0.000 -0.0022(15) 0.000
C4 0.0335(17) 0.043(2) 0.049(2) 0.000 -0.0043(15) 0.000
C5 0.0377(12) 0.0438(15) 0.0477(14) -0.0009(11) -0.0031(11) -0.0023(12)
C6 0.0469(15) 0.062(2) 0.072(2) -0.0095(14) -0.0058(15) -0.0162(17)
C7 0.0423(14) 0.0529(16) 0.0684(19) -0.0025(13) -0.0052(14) -0.0070(15)
C8 0.0404(13) 0.0453(14) 0.0477(14) -0.0049(11) -0.0030(11) -0.0010(12)
C9 0.0471(15) 0.0486(16) 0.070(2) -0.0011(13) -0.0092(14) -0.0001(15)
C10 0.064(2) 0.0457(17) 0.078(2) -0.0006(14) -0.0061(17) -0.0044(16)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0298
0 -1 -1 0.0174
0 1 1 0.0463
0 -2 -1 0.0185
2 1 0 0.0799
-1 -1 0 0.0091
1 -1 0 0.0499
2 -1 1 0.0513
0 -1 1 0.0137
-2 1 0 0.0279
-2 1 1 0.0238
0 2 -1 0.0550
0 2 1 0.0456
-2 0 -1 0.0211
-1 0 0 0.0177
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br1 Zn1 Br1 . 7_565 122.60(3) ?
O1 Zn1 Br1 . 7_565 108.78(4) ?
O1 Zn1 Br1 . . 108.78(4) ?
O1 Zn1 N1 . . 101.07(13) ?
N1 Zn1 Br1 . . 106.74(4) ?
N1 Zn1 Br1 . 7_565 106.74(4) ?
Zn1 O1 H11 . . 105(4) ?
Zn1 O1 H11 . 7_565 105(4) ?
H11 O1 H11 . 7_565 114(7) ?
C1 N1 Zn1 . . 121.12(16) ?
C1 N1 Zn1 7_565 . 121.12(16) ?
C1 N1 C1 . 7_565 117.8(3) ?
C4 N2 C5 . . 114.7(2) ?
C5 N3 C5 7_565 . 115.5(3) ?
C6 N4 C10 . . 117.2(3) ?
N1 C1 H1 . . 118.5 ?
N1 C1 C2 . . 123.0(3) ?
C2 C1 H1 . . 118.5 ?
C1 C2 H2 . . 120.8 ?
C3 C2 C1 . . 118.5(3) ?
C3 C2 H2 . . 120.8 ?
C2 C3 C2 7_565 . 119.2(3) ?
C2 C3 C4 . . 120.34(18) ?
C2 C3 C4 7_565 . 120.34(18) ?
N2 C4 N2 7_565 . 125.4(3) ?
N2 C4 C3 7_565 . 117.31(16) ?
N2 C4 C3 . . 117.31(16) ?
N2 C5 C8 . . 116.8(2) ?
N3 C5 N2 . . 124.9(2) ?
N3 C5 C8 . . 118.3(2) ?
N4 C6 H6 . . 118.1 ?
N4 C6 C7 . . 123.9(3) ?
C7 C6 H6 . . 118.1 ?
C6 C7 H7 . . 120.8 ?
C6 C7 C8 . . 118.4(3) ?
C8 C7 H7 . . 120.8 ?
C7 C8 C5 . . 121.0(3) ?
C9 C8 C5 . . 120.9(2) ?
C9 C8 C7 . . 118.1(3) ?
C8 C9 H9 . . 120.5 ?
C8 C9 C10 . . 119.1(3) ?
C10 C9 H9 . . 120.5 ?
N4 C10 C9 . . 123.3(3) ?
N4 C10 H10 . . 118.4 ?
C9 C10 H10 . . 118.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 Zn1 . 2.3432(4) ?
Zn1 O1 . 1.994(3) ?
Zn1 N1 . 2.078(3) ?
O1 H11 . 0.81(5) ?
O1 H11 7_565 0.81(5) ?
N1 C1 . 1.333(3) ?
N1 C1 7_565 1.333(3) ?
N2 C4 . 1.336(3) ?
N2 C5 . 1.338(3) ?
N3 C5 7_565 1.331(3) ?
N3 C5 . 1.331(3) ?
N4 C6 . 1.324(4) ?
N4 C10 . 1.332(4) ?
C1 H1 . 0.9300 ?
C1 C2 . 1.385(4) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.376(3) ?
C3 C4 . 1.490(5) ?
C5 C8 . 1.480(4) ?
C6 H6 . 0.9300 ?
C6 C7 . 1.379(4) ?
C7 H7 . 0.9300 ?
C7 C8 . 1.391(4) ?
C8 C9 . 1.377(4) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.382(4) ?
C10 H10 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H11 N4 2_664 0.81(5) 1.89(5) 2.705(3) 176(5) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Zn1 N1 C1 C2 . . . . 177.9(3) ?
N1 C1 C2 C3 . . . . 0.7(6) ?
N2 C5 C8 C7 . . . . -169.7(3) ?
N2 C5 C8 C9 . . . . 9.6(4) ?
N3 C5 C8 C7 . . . . 10.7(4) ?
N3 C5 C8 C9 . . . . -170.1(3) ?
N4 C6 C7 C8 . . . . 0.2(5) ?
C1 N1 C1 C2 7_565 . . . -2.2(7) ?
C1 C2 C3 C2 . . . 7_565 0.8(6) ?
C1 C2 C3 C4 . . . . -176.0(3) ?
C2 C3 C4 N2 7_565 . . 7_565 1.0(6) ?
C2 C3 C4 N2 . . . 7_565 177.7(3) ?
C2 C3 C4 N2 7_565 . . . -177.8(3) ?
C2 C3 C4 N2 . . . . -1.0(6) ?
C4 N2 C5 N3 . . . . 0.3(5) ?
C4 N2 C5 C8 . . . . -179.2(3) ?
C5 N2 C4 N2 . . . 7_565 -0.8(6) ?
C5 N2 C4 C3 . . . . 177.8(3) ?
C5 N3 C5 N2 7_565 . . . 0.0(6) ?
C5 N3 C5 C8 7_565 . . . 179.6(2) ?
C5 C8 C9 C10 . . . . -179.3(3) ?
C6 N4 C10 C9 . . . . 0.5(6) ?
C6 C7 C8 C5 . . . . 179.3(3) ?
C6 C7 C8 C9 . . . . 0.0(5) ?
C7 C8 C9 C10 . . . . 0.0(5) ?
C8 C9 C10 N4 . . . . -0.2(6) ?
C10 N4 C6 C7 . . . . -0.4(5) ?
_cod_database_fobs_code 2312573