#------------------------------------------------------------------------------
#$Date: 2023-08-31 05:01:42 +0300 (Thu, 31 Aug 2023) $
#$Revision: 285924 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/28/2022849.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_2022849
loop_
_publ_author_name
'Umirova, Gulnora A.'
'Turaev, Khayit Kh.'
'Alimnazarov, Bekmurod Kh.'
'Kasimov, Sherzod A.'
'Djalilov, Abdulakhat T.'
'Ibragimov, Bakhtiyar T.'
'Ashurov, Jamshid M.'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
8-azaniumylquinolinium tetrachloridozincate(II)
;
_journal_coeditor_code WM5692
_journal_issue 9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first 856
_journal_page_last 861
_journal_paper_doi 10.1107/S2056989023007466
_journal_volume 79
_journal_year 2023
_chemical_formula_iupac '(C9 H10 N2) [Zn Cl4]'
_chemical_formula_moiety 'C9 H10 N2 2+, Zn Cl4 2-'
_chemical_formula_sum 'C9 H10 Cl4 N2 Zn'
_chemical_formula_weight 353.36
_chemical_name_systematic
;
8-Azaniumylquinolinium tetrachloridozincate(II)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha 90
_cell_angle_beta 92.8635(8)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 7.52646(6)
_cell_length_b 13.40703(12)
_cell_length_c 12.65801(11)
_cell_measurement_reflns_used 8253
_cell_measurement_temperature 566.15
_cell_measurement_theta_max 71.3480
_cell_measurement_theta_min 3.3170
_cell_volume 1275.693(19)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 566.15
_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 0.995
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy single source diffractometer with a HyPix3000 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 0.0365
_diffrn_reflns_av_unetI/netI 0.0239
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_number 11239
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 71.436
_diffrn_reflns_theta_min 4.808
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 10.163
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.49111
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.840
_exptl_crystal_description block
_exptl_crystal_F_000 704
_exptl_crystal_size_max 0.24
_exptl_crystal_size_mid 0.21
_exptl_crystal_size_min 0.15
_refine_diff_density_max 0.315
_refine_diff_density_min -0.278
_refine_ls_extinction_coef 0.00359(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.064
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 162
_refine_ls_number_reflns 2474
_refine_ls_number_restraints 4
_refine_ls_restrained_S_all 1.064
_refine_ls_R_factor_all 0.0243
_refine_ls_R_factor_gt 0.0231
_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^)+(0.0362P)^2^+0.3283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0639
_refine_ls_wR_factor_ref 0.0647
_reflns_number_gt 2341
_reflns_number_total 2474
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5692sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 1275.692(19)
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 2022849
_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 0.194
_shelx_estimated_absorpt_t_max 0.311
_shelx_hkl_file
;
0 0 -1 49.8123 18.6101 37
0 0 1 33.6557 16.8797 39
0 0 1 34.8117 20.1013 3
0 0 2 331450. 8140.84 39
0 0 -2 311889. 8110.08 44
0 0 2 305904. 8178.99 3
0 0 -3 80.3661 56.1515 37
0 0 3 20.8252 41.9746 40
0 0 3 10.3436 40.0616 39
0 0 3 174.852 97.4361 3
0 0 4 2251.84 217.351 40
0 0 4 2755.43 274.889 3
0 0 5 18.4914 62.0067 40
0 0 5-23.3734 90.5023 3
0 0 6 9098.50 583.507 40
0 0 6 10075.2 661.598 3
0 0 7 28.2685 70.6658 40
0 0 7 140.780 130.480 3
0 0 8 486359. 13257.0 38
0 0 8 501559. 13304.4 3
0 0 8 508775. 13144.7 40
0 0 9 143.157 150.878 3
0 0 -9-45.5081 124.615 16
0 0 9 93.1176 127.492 38
0 0 10 1243.94 329.729 13
0 0 -10 1170.13 307.656 16
0 0 11 60.4842 165.603 13
0 0 -11-54.1521 160.146 16
0 0 -11 329.144 212.410 9
0 0 12 265939. 8098.99 13
0 0 -12 277666. 8007.09 16
0 0 -13-48.1479 170.190 16
0 0 -14 11331.4 814.581 16
0 0 15-77.2245 81.3953 55
0 0 -15-52.6819 88.3410 16
0 1 0 422.043 43.6375 5
0 -1 0 27.9672 14.4177 1
0 1 1 29857.1 817.049 38
0 -1 -1 27701.5 796.101 43
0 -1 1 28563.0 785.247 2
0 -1 1 26314.4 773.755 4
0 1 2 35899.5 1060.69 38
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0 -1 -2 34306.8 1036.00 43
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0 -1 2 33226.4 1040.03 3
0 1 2 37023.7 1071.51 3
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0 1 3 176190. 4522.67 38
0 -1 3 171672. 4444.04 39
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0 -1 -3 173011. 4490.56 43
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0 1 3 167613. 4530.38 3
0 1 4 181309. 4793.31 38
0 1 -4 182349. 4734.61 37
0 -1 -4 185508. 4777.20 43
0 -1 4 171098. 4680.62 39
0 -1 4 177179. 4698.86 40
0 1 4 173667. 4802.85 3
0 -1 4 169857. 4790.21 3
0 1 5 68710.3 2129.20 38
0 1 -5 63526.9 2014.64 37
0 -1 5 62404.6 1983.74 39
0 -1 5 66492.7 2029.55 40
0 1 5 65474.4 2134.96 3
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0 -1 7 13544.6 857.464 3
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0 1 8 11871.1 849.286 3
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0 -1 9 36244.8 1758.07 38
0 -1 9 37023.7 1824.71 13
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0 1 -9 38659.1 1784.49 16
0 -1 -9 38097.1 1778.55 16
0 1 9 37068.3 1681.33 40
0 -1 9 38896.2 1823.37 3
0 -1 10 34315.4 1769.99 3
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0 -1 -10 39118.2 1830.77 16
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0 -1 -12 4983.33 624.616 9
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0 -1 -15 4298.33 411.886 16
0 -2 0 376726. 9505.89 1
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0 2 -4 19151.1 814.425 37
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0 -3 0 275.251 62.4862 1
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-8 -1 2 11319.7 1008.27 31
-8 -1 2 11183.1 988.301 35
-8 1 2 11368.1 982.080 35
-8 1 1 1384.07 411.768 31
-8 -1 1 1403.87 411.472 31
-8 -1 1 1885.07 420.388 36
-8 1 1 1405.61 373.707 36
-8 -1 1 1437.91 382.207 35
-8 1 1 1795.11 435.829 35
-8 1 0 15326.7 1183.46 31
-8 -1 0 15815.7 1214.38 31
-8 -1 0 14892.4 1122.73 35
-8 1 0 14373.4 1122.55 35
-8 -1 0 15098.4 1138.12 36
-8 1 0 14627.9 1114.77 36
-8 1 -1 17903.9 1262.78 31
-8 -1 -1 18933.4 1304.05 31
-8 -1 -1 19722.3 1281.75 35
-8 1 -1 17272.0 1227.98 35
-8 -1 -1 18873.5 1266.49 36
-8 1 -1 16861.1 1207.56 36
-8 -1 -2 55.3843 163.833 36
-8 1 -2 110.318 195.006 36
-8 -1 -2 260.273 193.014 35
-8 1 -2 112.075 207.776 35
-8 -1 -2 346.892 241.829 9
-8 -1 -3 1492.78 363.941 36
-8 1 -3 1227.73 328.418 36
-8 1 -3 1176.59 329.037 35
-8 -1 -3 1459.92 356.529 9
-8 -1 -4 1843.17 371.572 36
-8 1 -4 2157.19 410.242 36
-8 1 -4 1527.12 346.255 35
-8 1 -4 1614.03 340.692 9
-8 -1 -4 1320.45 336.425 9
-8 -1 -5 1111.55 291.869 36
-8 1 -5 1216.00 295.591 36
-8 1 -5 1763.48 341.732 35
-8 1 -5 1772.85 344.988 9
-8 -1 -5 1419.60 323.609 9
-8 -1 -6 7150.10 630.329 36
-8 1 -6 7355.29 640.754 36
-8 1 -6 8275.55 654.186 35
-8 -1 -6 7647.48 670.097 9
-8 1 -6 8005.33 650.788 9
-8 2 8 897.136 192.333 48
-8 -2 8 849.052 180.866 48
-8 2 7 4485.60 480.571 48
-8 -2 7 4972.25 497.504 48
-8 2 6 41.1858 112.772 48
-8 -2 6 39.5373 108.259 48
-8 2 6 88.1401 120.668 34
-8 -2 5 1422.02 322.380 49
-8 2 5 1826.00 355.490 48
-8 -2 5 1397.99 303.335 48
-8 2 4 4936.55 594.184 48
-8 -2 4 4630.43 562.396 48
-8 2 4 4785.28 605.399 31
-8 -2 4 4618.45 575.283 31
-8 -2 4 4800.84 591.099 49
-8 2 3 7454.17 781.495 35
-8 -2 3 6382.50 687.815 49
-8 2 3 6128.12 719.885 31
-8 -2 3 7304.56 790.169 31
-8 -2 2 1402.51 383.023 35
-8 2 2 1768.36 429.365 35
-8 -2 2 1386.01 346.036 49
-8 2 2 1390.93 377.977 31
-8 -2 2 1229.68 358.803 31
-8 2 2 1454.07 335.785 30
-8 2 1 101529. 3688.63 35
-8 -2 1 105178. 3710.38 36
-8 2 1 104311. 3674.14 36
-8 -2 1 103946. 3638.38 49
-8 2 1 99116.4 3761.57 31
-8 -2 1 96075.1 3772.77 31
-8 2 1 98452.6 3543.59 30
-8 -2 0 717.428 254.883 36
-8 2 0 807.815 255.936 36
-8 2 0 1130.21 340.564 35
-8 -2 0 508.771 241.849 49
-8 2 0 549.554 273.518 31
-8 -2 0 565.764 263.438 31
-8 2 -1 2885.17 516.173 31
-8 -2 -1 3303.43 539.716 31
-8 -2 -1 2607.44 474.927 36
-8 2 -1 2189.99 439.632 36
-8 2 -1 2647.59 492.167 35
-8 2 -1 2744.66 461.314 33
-8 -2 -2 3865.51 546.413 31
-8 -2 -2 2271.22 432.010 36
-8 2 -2 3039.36 498.971 36
-8 2 -2 3435.10 526.955 35
-8 -2 -2 2780.12 490.918 9
-8 -2 -3 35404.1 1794.63 9
-8 -2 -3 35878.2 1755.67 36
-8 2 -3 32631.5 1696.21 36
-8 2 -3 33614.5 1749.41 35
-8 -2 -4 46.4310 146.802 36
-8 2 -4 94.1078 117.619 36
-8 2 -4 98.9016 156.349 35
-8 -2 -4 50.6881 138.792 9
-8 -2 -5-40.8060 111.740 36
-8 2 -5-83.6184 140.210 36
-8 2 -5-43.5333 145.991 35
-8 -2 -5-90.5973 151.910 9
-8 -2 -6 466.059 174.828 36
-8 2 -6 550.997 176.689 36
-8 2 -6 283.101 168.126 35
-8 -2 -6 375.864 173.522 9
-8 3 7 1309.16 268.423 34
-8 -3 7 1893.23 304.358 49
-8 3 7 1855.90 284.277 48
-8 3 6 1862.84 348.578 34
-8 -3 6 1816.02 331.305 49
-8 3 6 1698.27 313.311 48
-8 3 5 14473.8 1061.30 34
-8 3 5 19299.6 1108.56 48
-8 -3 5 18000.6 1048.72 48
-8 -3 5 18693.9 1136.44 49
-8 3 5 13991.6 976.664 30
-8 3 4 3446.81 480.802 48
-8 -3 4 3168.45 447.193 48
-8 3 4 2515.03 420.154 30
-8 3 4 3419.75 508.298 31
-8 -3 4 4480.18 554.578 31
-8 -3 4 3634.71 511.864 49
-8 3 3 817.300 284.622 30
-8 3 3 664.216 276.963 31
-8 -3 3 440.744 213.679 31
-8 -3 3 401.077 210.040 49
-8 3 3 352.333 258.113 35
-8 3 2 7143.08 792.307 31
-8 -3 2 6814.48 768.310 31
-8 3 2 6898.52 707.193 30
-8 -3 2 6351.12 698.651 49
-8 3 2 6329.05 707.807 35
-8 3 1-60.4361 224.048 31
-8 3 1 347.861 200.275 30
-8 -3 1-152.383 204.707 49
-8 -3 1 210.040 176.081 36
-8 3 1 201.080 194.647 36
-8 3 1 52.9657 213.459 35
-8 3 0 97026.9 3544.16 31
-8 -3 0 86452.1 3467.65 31
-8 -3 0 95221.9 3366.12 49
-8 3 0 90114.3 3358.98 35
-8 3 0 85452.8 3243.13 33
-8 -3 0 91706.6 3346.14 36
-8 3 0 92796.4 3320.19 36
-8 3 -1 392.510 250.740 31
-8 -3 -1 173.245 182.622 31
-8 -3 -1 100.881 187.042 36
-8 3 -1 49.2618 182.673 36
-8 3 -1 160.917 198.895 35
-8 3 -1 344.536 213.117 33
-8 -3 -2 33964.1 1698.38 31
-8 3 -2 28839.2 1618.50 35
-8 3 -2 31828.2 1616.88 33
-8 -3 -2 35122.3 1689.71 36
-8 3 -2 30617.4 1588.21 36
-8 -3 -3 5116.29 612.115 9
-8 3 -3 4946.32 630.234 35
-8 -3 -3 5316.20 597.978 36
-8 3 -3 5926.18 623.190 36
-8 -3 -4-41.0858 129.895 36
-8 3 -4 41.8523 114.592 36
-8 3 -4-47.3950 167.527 35
-8 -3 -4-92.5837 206.974 9
-8 3 -5 145.328 121.831 36
-8 3 -5-41.7099 154.626 35
-8 -3 -5-40.9121 120.989 9
-8 3 -6 3479.96 419.668 35
-8 -3 -6 3737.72 427.970 9
-8 -4 7 1228.53 239.808 49
-8 4 7 1270.23 256.672 34
-8 4 6 524.578 212.179 34
-8 -4 6 867.230 231.413 49
-8 4 6 631.954 196.886 30
-8 4 5 1328.16 312.610 34
-8 -4 5 1492.66 313.807 49
-8 4 5 820.147 230.840 30
-8 4 4 11273.1 898.152 31
-8 -4 4 12862.5 929.511 31
-8 4 4 11122.4 861.771 30
-8 -4 4 12124.8 913.810 49
-8 4 3 860.903 277.889 35
-8 -4 3 716.425 245.199 49
-8 4 3 567.378 242.745 30
-8 4 3 530.967 237.967 31
-8 -4 3 734.119 249.214 31
-8 4 2 21326.3 1272.88 35
-8 4 2 21461.6 1375.11 31
-8 -4 2 20806.6 1370.59 31
-8 4 2 22085.4 1306.17 30
-8 -4 2 23645.0 1345.60 49
-8 4 1 14603.2 1035.78 35
-8 -4 1 13445.6 971.895 24
-8 4 1 13374.2 1089.35 31
-8 -4 1 13257.6 1106.89 31
-8 4 1 15822.5 1079.47 30
-8 -4 1 16687.5 1104.77 49
-8 4 0 17041.8 1135.75 35
-8 4 0 15670.8 1099.89 33
-8 -4 0 17306.9 1112.41 24
-8 4 0 18563.3 1258.22 31
-8 -4 0 18138.2 1278.81 31
-8 -4 0 17893.6 1158.89 49
-8 4 -1 375.137 239.835 31
-8 -4 -1 552.802 239.540 31
-8 4 -1 541.948 240.271 35
-8 4 -1 190.910 185.098 33
-8 -4 -1 642.874 246.377 24
-8 -4 -2 23519.7 1331.41 31
-8 4 -2 21602.2 1303.24 35
-8 4 -2 23408.9 1306.58 33
-8 -4 -2 18922.9 1179.89 24
-8 4 -3 2797.52 446.945 35
-8 4 -3 3932.65 504.013 33
-8 4 -3 3874.53 464.799 19
-8 -4 -3 3113.75 444.025 24
-8 4 -4 172.275 152.358 35
-8 -4 -4 264.675 146.534 24
-8 4 -4 382.161 164.870 19
-8 -4 -4 198.557 160.161 9
-8 -4 -5 480.238 184.324 9
-8 4 -5 562.780 192.600 35
-8 4 -6 3512.28 394.658 35
-8 -5 6 4435.36 460.645 49
-8 5 6 2729.76 364.899 30
-8 -5 5 9276.30 716.779 49
-8 5 5 6710.04 629.547 30
-8 5 4 126.608 163.520 30
-8 -5 4 415.825 197.285 49
-8 -5 3 44575.9 2003.76 31
-8 5 3 41134.0 1889.06 30
-8 -5 3 46378.1 1952.90 49
-8 -5 2 10759.1 931.308 31
-8 5 2 11440.2 888.618 30
-8 -5 2 11990.5 895.128 49
-8 -5 1-89.9517 174.147 49
-8 -5 1-56.7249 141.777 31
-8 5 1 45.7262 144.563 30
-8 -5 1 441.711 215.210 24
-8 5 1 45.0784 133.311 33
-8 -5 0 21589.0 1251.91 49
-8 -5 0 21256.4 1357.17 31
-8 -5 0 21299.8 1234.84 24
-8 5 0 23204.6 1268.58 35
-8 5 0 20910.3 1250.03 33
-8 -5 -1 38765.8 1847.87 31
-8 -5 -1 37304.7 1717.47 24
-8 5 -1 35334.3 1681.54 35
-8 5 -1 36872.6 1740.50 33
-8 -5 -2 11538.3 852.584 24
-8 5 -2 11246.7 845.180 35
-8 5 -2 10366.9 820.263 33
-8 5 -3 211.298 136.358 19
-8 -5 -3-117.701 151.914 24
-8 5 -3 160.934 142.211 35
-8 5 -3 304.767 164.919 33
-8 5 -4 16383.0 928.674 19
-8 -5 -4 16742.9 974.921 24
-8 5 -4 16762.2 995.670 35
-8 -5 -5 1141.72 223.277 24
-8 5 -5 1489.88 266.098 35
-8 -6 6 2847.97 334.978 49
-8 6 5 2077.11 319.541 30
-8 -6 5 2375.04 335.200 49
-8 6 4 1449.13 293.186 30
-8 -6 4 1643.99 301.331 49
-8 -6 3 3449.40 472.410 31
-8 6 3 3211.21 451.984 30
-8 -6 3 4306.98 488.297 49
-8 -6 2 13325.8 999.139 31
-8 6 2 14460.9 958.141 30
-8 -6 2 14749.4 949.110 49
-8 -6 1 4461.59 509.241 49
-8 -6 1 4274.94 570.423 31
-8 6 1 4733.78 541.347 30
-8 -6 1 4693.09 534.936 24
-8 6 1 3785.93 492.837 33
-8 -6 0 13576.2 901.756 49
-8 -6 0 12174.3 959.422 31
-8 -6 0 12177.7 872.055 24
-8 6 0 11839.5 878.978 33
-8 -6 -1 8919.94 766.370 31
-8 -6 -1 7178.35 656.211 24
-8 6 -1 8389.93 711.225 33
-8 -6 -2 5911.13 575.504 24
-8 6 -2 6378.18 600.649 33
-8 6 -3 186.059 120.089 19
-8 -6 -3 34.5225 94.5442 24
-8 6 -3 66.3518 138.767 33
-8 6 -4 7035.35 542.090 19
-8 -6 -4 6684.27 548.572 24
-8 7 4 3076.94 377.916 30
-8 -7 4 3440.17 381.781 49
-8 -7 3 21865.1 1137.16 31
-8 7 3 21829.0 1111.21 30
-8 -7 3 20657.3 1060.64 49
-8 -7 2 6445.13 631.775 31
-8 7 2 6975.80 603.757 30
-8 -7 2 7572.17 608.558 49
-8 -7 1 2823.99 368.551 49
-8 7 1 2030.24 336.845 33
-8 7 0 9399.42 716.611 33
-8 -7 0 8872.83 701.384 24
-8 -7 0 9099.33 751.108 31
-8 7 -1 245.991 141.667 33
-8 -7 -1 204.464 137.380 24
-8 -7 -1 37.4127 110.695 31
-8 -7 -2 4155.46 446.625 24
-8 7 -2 4886.77 480.685 33
-8 -7 -3 112.601 99.5870 24
-8 7 -3 268.828 134.444 33
-8 -8 2 3989.64 429.026 31
-8 8 1 20283.1 1004.82 33
-8 -8 1 19037.6 1047.92 31
-8 8 0 322.133 146.917 33
-8 -8 0 930.956 221.543 31
-8 -8 -1 292.740 119.056 24
-8 8 -1 82.5247 97.3181 33
-9 0 3 18593.2 1075.04 31
-9 0 2 43.0243 159.502 31
-9 0 1 1563.23 337.614 31
-9 0 1 1969.04 379.952 35
-9 0 0 43.0261 179.949 31
-9 0 0 40.9172 164.905 35
-9 0 -1 5539.66 558.599 31
-9 0 -1 5110.95 545.424 35
-9 0 -2 112.564 132.626 36
-9 0 -2-102.785 132.662 35
-9 1 3 5999.72 587.120 31
-9 -1 3 5187.48 545.500 31
-9 1 2 35660.8 1653.20 31
-9 -1 2 33844.9 1621.73 31
-9 1 1 4801.89 560.078 31
-9 -1 1 4548.86 546.023 31
-9 1 1 3487.16 478.463 35
-9 1 0 6571.63 646.046 31
-9 -1 0 6206.25 620.944 31
-9 1 0 6313.95 632.032 35
-9 1 -1-37.3590 144.655 31
-9 -1 -1-37.3325 131.958 31
-9 1 -1 237.763 171.548 35
-9 -1 -2 433.806 171.877 36
-9 1 -2 511.086 187.398 36
-9 1 -2 576.297 189.238 35
-9 2 3 109.154 135.010 31
-9 -2 3 426.773 164.007 31
-9 2 2 7108.28 662.778 31
-9 -2 2 6208.83 616.693 31
-9 2 1 126.954 141.922 31
-9 -2 1 42.3781 116.052 31
-9 2 1 160.359 167.682 35
-9 2 0 12138.2 864.831 31
-9 -2 0 10414.2 805.865 31
-9 2 0 11440.0 841.654 35
-9 2 -1 11237.5 786.645 31
-9 -2 -1 12235.3 822.861 31
-9 2 -1 11897.9 840.116 35
-9 2 -2 7998.94 662.726 35
-9 -3 2 2684.64 385.373 31
-9 -3 1 1408.92 298.755 31
-9 3 1 1444.75 295.991 35
-9 -3 0 672.607 214.004 31
-9 3 0 1161.64 276.000 35
-9 3 -1 2070.39 334.386 35
0 0 0 0.00 0.00 0
TITL exp_908_L_ZnAst in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 1.54184 7.526457 13.407026 12.658006 90.0000 92.8635 90.0000
ZERR 5.00 0.000064 0.000121 0.000111 0.0000 0.0008 0.0000
LATT 1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H N O
UNIT 55.00 50.00 5.00 5.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 49149
_shelx_res_file
;
TITL I.res in P2(1)/n
I.res
created by SHELXL-2019/3 at 04:07:08 on 04-Jul-2023
REM Old TITL I.res in P2(1)/n
REM SHELXT solution in P2(1)/n: R1 0.081, Rweak 0.027, Alpha 0.019
REM 0.985 for 113 systematic absences, Orientation as input
REM Formula found by SHELXT: C9 N2 Zn Cl4
CELL 1.54184 7.526457 13.407026 12.658006 90 92.8635 90
ZERR 4 0.000064 0.000121 0.000111 0 0.0008 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cl N Zn
UNIT 36 40 16 8 4
DFIX 0.89 0.01 N1 H1c N1 H1b N1 H1a
DFIX 0.86 0.01 N2 H2
L.S. 4 0 0
PLAN 4
SIZE 0.24 0.21 0.15
TEMP 293
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2 53
ACTA NOHKL
REM
REM
REM
WGHT 0.036200 0.328300
EXTI 0.003588
FVAR 5.79800
ZN1 5 0.921451 0.416944 0.174095 11.00000 0.02863 0.02727 =
0.03004 -0.00273 0.00209 0.00008
CL4 3 0.665230 0.369671 0.078926 11.00000 0.02999 0.04439 =
0.02652 -0.00831 0.00214 -0.00244
CL1 3 0.845498 0.566272 0.244475 11.00000 0.04219 0.02373 =
0.04024 -0.00495 -0.00051 0.00109
CL2 3 0.955423 0.310348 0.315211 11.00000 0.04781 0.02722 =
0.03537 0.00296 0.00368 0.00672
CL3 3 1.167649 0.412942 0.082361 11.00000 0.03009 0.04502 =
0.03605 -0.00603 0.00597 -0.00615
N2 4 0.471458 0.393221 0.287545 11.00000 0.03014 0.02488 =
0.02585 -0.00028 0.00422 -0.00171
N1 4 0.439762 0.580982 0.178646 11.00000 0.03714 0.02726 =
0.02443 0.00332 0.00253 -0.00174
C1 1 0.367633 0.564916 0.282619 11.00000 0.02610 0.02575 =
0.02156 0.00030 0.00064 -0.00303
C8 1 0.384830 0.470856 0.331635 11.00000 0.02326 0.02489 =
0.02028 -0.00137 -0.00012 -0.00297
C9 1 0.312005 0.456014 0.431801 11.00000 0.02608 0.03326 =
0.02306 -0.00001 0.00090 -0.00765
C4 1 0.223333 0.536081 0.478751 11.00000 0.03047 0.04694 =
0.02499 -0.00745 0.00579 -0.00491
AFIX 43
H4 2 0.173175 0.526950 0.543724 11.00000 -1.20000
AFIX 0
C2 1 0.283671 0.641009 0.331411 11.00000 0.03400 0.02645 =
0.03519 -0.00253 -0.00059 0.00038
AFIX 43
H2A 2 0.274830 0.703201 0.299033 11.00000 -1.20000
AFIX 0
C7 1 0.493981 0.305262 0.334466 11.00000 0.03150 0.02422 =
0.04450 0.00140 -0.00066 -0.00022
AFIX 43
H7 2 0.556834 0.255296 0.301634 11.00000 -1.20000
AFIX 0
C5 1 0.332586 0.361474 0.479326 11.00000 0.03669 0.04400 =
0.02655 0.00998 0.00200 -0.00917
AFIX 43
H5 2 0.282864 0.349307 0.543880 11.00000 -1.20000
AFIX 0
C6 1 0.424535 0.287364 0.431984 11.00000 0.03944 0.03447 =
0.04277 0.01610 -0.00410 -0.00542
AFIX 43
H6 2 0.440294 0.225711 0.464797 11.00000 -1.20000
AFIX 0
C3 1 0.210326 0.626241 0.430286 11.00000 0.03368 0.03915 =
0.03764 -0.01287 0.00533 0.00119
AFIX 43
H3 2 0.152643 0.678533 0.462586 11.00000 -1.20000
AFIX 0
H1A 2 0.552880 0.563851 0.178875 11.00000 0.04235
H1B 2 0.433939 0.644622 0.160496 11.00000 0.05557
H1C 2 0.381453 0.549174 0.127225 11.00000 0.03910
H2 2 0.518196 0.396844 0.227009 11.00000 0.03966
HKLF 4
REM exp_908_l_znast_a.res in P2(1)/n
REM wR2 = 0.0647, GooF = S = 1.064, Restrained GooF = 1.064 for all data
REM R1 = 0.0231 for 2341 Fo > 4sig(Fo) and 0.0243 for all 2474 data
REM 162 parameters refined using 4 restraints
END
WGHT 0.0362 0.3283
REM Highest difference peak 0.315, deepest hole -0.278, 1-sigma level 0.055
Q1 1 0.9401 0.3566 0.2364 11.00000 0.05 0.31
Q2 1 1.0663 0.3432 0.2930 11.00000 0.05 0.25
Q3 1 1.1355 0.4747 0.0805 11.00000 0.05 0.24
Q4 1 0.3696 0.5177 0.3041 11.00000 0.05 0.24
;
_shelx_res_checksum 89165
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Zn Zn1 0.92145(3) 0.41694(2) 0.17409(2) 0.02862(11) Uani d 1 . .
Cl Cl4 0.66523(6) 0.36967(4) 0.07893(3) 0.03361(13) Uani d 1 . .
Cl Cl1 0.84550(6) 0.56627(3) 0.24448(4) 0.03547(13) Uani d 1 . .
Cl Cl2 0.95542(7) 0.31035(3) 0.31521(4) 0.03674(14) Uani d 1 . .
Cl Cl3 1.16765(6) 0.41294(4) 0.08236(4) 0.03691(14) Uani d 1 . .
N N2 0.4715(2) 0.39322(11) 0.28755(12) 0.0269(3) Uani d 1 . .
N N1 0.4398(2) 0.58098(12) 0.17865(12) 0.0296(4) Uani d 1 . .
C C1 0.3676(2) 0.56492(13) 0.28262(13) 0.0245(4) Uani d 1 . .
C C8 0.3848(2) 0.47086(13) 0.33164(13) 0.0228(3) Uani d 1 . .
C C9 0.3120(2) 0.45601(14) 0.43180(14) 0.0275(4) Uani d 1 . .
C C4 0.2233(2) 0.53608(16) 0.47875(15) 0.0340(4) Uani d 1 . .
H H4 0.173175 0.526950 0.543724 0.041 Uiso calc 1 . .
C C2 0.2837(2) 0.64101(14) 0.33141(16) 0.0320(4) Uani d 1 . .
H H2A 0.274830 0.703201 0.299033 0.038 Uiso calc 1 . .
C C7 0.4940(3) 0.30526(14) 0.33447(16) 0.0335(4) Uani d 1 . .
H H7 0.556834 0.255296 0.301634 0.040 Uiso calc 1 . .
C C5 0.3326(3) 0.36147(16) 0.47933(15) 0.0357(4) Uani d 1 . .
H H5 0.282864 0.349307 0.543880 0.043 Uiso calc 1 . .
C C6 0.4245(3) 0.28736(16) 0.43198(17) 0.0391(5) Uani d 1 . .
H H6 0.440294 0.225711 0.464797 0.047 Uiso calc 1 . .
C C3 0.2103(3) 0.62624(16) 0.43029(16) 0.0367(5) Uani d 1 . .
H H3 0.152643 0.678533 0.462586 0.044 Uiso calc 1 . .
H H1A 0.5529(15) 0.5639(17) 0.179(2) 0.042(7) Uiso d 1 . .
H H1B 0.434(3) 0.6446(9) 0.160(2) 0.056(8) Uiso d 1 . .
H H1C 0.381(3) 0.5492(16) 0.1272(14) 0.039(6) Uiso d 1 . .
H H2 0.518(3) 0.3968(17) 0.2270(11) 0.040(6) Uiso d 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
Zn1 0.02863(16) 0.02727(16) 0.03004(16) 0.00008(9) 0.00209(11) -0.00273(9)
Cl4 0.0300(2) 0.0444(3) 0.0265(2) -0.00244(18) 0.00214(17) -0.00831(18)
Cl1 0.0422(3) 0.0237(2) 0.0402(3) 0.00109(18) -0.0005(2) -0.00495(17)
Cl2 0.0478(3) 0.0272(2) 0.0354(2) 0.00672(19) 0.0037(2) 0.00296(17)
Cl3 0.0301(2) 0.0450(3) 0.0360(3) -0.00615(18) 0.00597(19) -0.00603(19)
N2 0.0301(8) 0.0249(7) 0.0258(7) -0.0017(6) 0.0042(6) -0.0003(6)
N1 0.0371(9) 0.0273(9) 0.0244(8) -0.0017(7) 0.0025(7) 0.0033(6)
C1 0.0261(8) 0.0257(8) 0.0216(8) -0.0030(7) 0.0006(7) 0.0003(6)
C8 0.0233(8) 0.0249(9) 0.0203(8) -0.0030(7) -0.0001(6) -0.0014(6)
C9 0.0261(8) 0.0333(10) 0.0231(8) -0.0076(7) 0.0009(7) 0.0000(7)
C4 0.0305(9) 0.0469(12) 0.0250(9) -0.0049(8) 0.0058(7) -0.0074(8)
C2 0.0340(10) 0.0265(9) 0.0352(10) 0.0004(7) -0.0006(8) -0.0025(7)
C7 0.0315(10) 0.0242(9) 0.0445(11) -0.0002(7) -0.0007(8) 0.0014(8)
C5 0.0367(10) 0.0440(11) 0.0266(9) -0.0092(9) 0.0020(8) 0.0100(8)
C6 0.0394(11) 0.0345(10) 0.0428(11) -0.0054(9) -0.0041(9) 0.0161(9)
C3 0.0337(10) 0.0391(11) 0.0376(11) 0.0012(8) 0.0053(8) -0.0129(9)
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'
Cl Cl 0.3639 0.7018 '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'
Zn Zn -1.5491 0.6778 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Zn1 Cl4 . . 103.058(19) ?
Cl1 Zn1 Cl2 . . 105.30(2) ?
Cl2 Zn1 Cl4 . . 107.04(2) ?
Cl3 Zn1 Cl4 . . 114.479(19) ?
Cl3 Zn1 Cl1 . . 117.08(2) ?
Cl3 Zn1 Cl2 . . 109.07(2) ?
C8 N2 H2 . . 123.2(16) ?
C7 N2 C8 . . 123.26(16) ?
C7 N2 H2 . . 113.6(16) ?
C1 N1 H1A . . 111.1(17) ?
C1 N1 H1B . . 111.1(18) ?
C1 N1 H1C . . 113.6(16) ?
H1A N1 H1B . . 107(2) ?
H1A N1 H1C . . 109(2) ?
H1B N1 H1C . . 105(2) ?
C8 C1 N1 . . 119.84(15) ?
C2 C1 N1 . . 119.86(16) ?
C2 C1 C8 . . 120.31(17) ?
N2 C8 C1 . . 122.61(15) ?
N2 C8 C9 . . 118.20(16) ?
C1 C8 C9 . . 119.18(16) ?
C4 C9 C8 . . 118.77(17) ?
C5 C9 C8 . . 117.93(18) ?
C5 C9 C4 . . 123.31(17) ?
C9 C4 H4 . . 119.6 ?
C3 C4 C9 . . 120.82(18) ?
C3 C4 H4 . . 119.6 ?
C1 C2 H2A . . 119.7 ?
C1 C2 C3 . . 120.58(18) ?
C3 C2 H2A . . 119.7 ?
N2 C7 H7 . . 119.8 ?
N2 C7 C6 . . 120.47(18) ?
C6 C7 H7 . . 119.8 ?
C9 C5 H5 . . 119.5 ?
C6 C5 C9 . . 120.96(18) ?
C6 C5 H5 . . 119.5 ?
C7 C6 H6 . . 120.4 ?
C5 C6 C7 . . 119.13(18) ?
C5 C6 H6 . . 120.4 ?
C4 C3 C2 . . 120.33(18) ?
C4 C3 H3 . . 119.8 ?
C2 C3 H3 . . 119.8 ?
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
Zn1 Cl4 . 2.3108(5) ?
Zn1 Cl1 . 2.2759(5) ?
Zn1 Cl2 . 2.2919(5) ?
Zn1 Cl3 . 2.2360(5) ?
N2 C8 . 1.362(2) ?
N2 C7 . 1.327(2) ?
N2 H2 . 0.860(10) ?
N1 C1 . 1.464(2) ?
N1 H1A . 0.882(10) ?
N1 H1B . 0.884(10) ?
N1 H1C . 0.877(10) ?
C1 C8 . 1.409(2) ?
C1 C2 . 1.364(3) ?
C8 C9 . 1.420(2) ?
C9 C4 . 1.411(3) ?
C9 C5 . 1.408(3) ?
C4 H4 . 0.9300 ?
C4 C3 . 1.357(3) ?
C2 H2A . 0.9300 ?
C2 C3 . 1.407(3) ?
C7 H7 . 0.9300 ?
C7 C6 . 1.385(3) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.366(3) ?
C6 H6 . 0.9300 ?
C3 H3 . 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_D
_geom_hbond_site_symmetry_H
_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
N1 H1A Cl1 ? ? ? 0.881(12) 2.314(14) 3.1309(16) 154(2) yes
N1 H1B Cl2 . . 2_655 0.886(13) 2.388(14) 3.1747(17) 148(2) yes
N1 H1C Cl3 . . 1_455 0.88(2) 2.48(2) 3.2415(16) 145.4(17) yes
N2 H2 Cl4 . . . 0.860(16) 2.254(17) 3.0958(16) 166(2) yes
C7 H7 Cl1 . . 2_645 0.9300 2.7100 3.584(2) 157.00 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
N2 C8 C9 C4 . . . . 179.45(15) ?
N2 C8 C9 C5 . . . . -0.5(2) ?
N2 C7 C6 C5 . . . . 0.0(3) ?
N1 C1 C8 N2 . . . . 1.9(2) ?
N1 C1 C8 C9 . . . . -179.12(16) ?
N1 C1 C2 C3 . . . . 178.65(17) ?
C1 C8 C9 C4 . . . . 0.5(2) ?
C1 C8 C9 C5 . . . . -179.45(16) ?
C1 C2 C3 C4 . . . . 0.5(3) ?
C8 N2 C7 C6 . . . . 1.6(3) ?
C8 C1 C2 C3 . . . . -1.2(3) ?
C8 C9 C4 C3 . . . . -1.2(3) ?
C8 C9 C5 C6 . . . . 2.0(3) ?
C9 C4 C3 C2 . . . . 0.7(3) ?
C9 C5 C6 C7 . . . . -1.8(3) ?
C4 C9 C5 C6 . . . . -177.92(18) ?
C2 C1 C8 N2 . . . . -178.25(16) ?
C2 C1 C8 C9 . . . . 0.7(3) ?
C7 N2 C8 C1 . . . . 177.61(17) ?
C7 N2 C8 C9 . . . . -1.3(3) ?
C5 C9 C4 C3 . . . . 178.74(18) ?
_cod_database_fobs_code 2022849