#------------------------------------------------------------------------------
#$Date: 2025-04-05 13:37:48 +0200 (Sat, 05 Apr 2025) $
#$Revision: 299184 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023415.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_2023415
loop_
_publ_author_name
'Gurbanov, Atash V.'
'Hökelek, Tuncer'
'Mammadova, Gunay Z.'
'Hasanov, Khudayar I.'
'Javadzade, Tahir A.'
'Belay, Alebel N.'
_publ_section_title
;
Synthesis, crystal structure, Hirshfeld surface and crystal void analysis
of 4-fluoro-benzo[c][1,2,5]selena-diazol-1-ium chloride.
;
_journal_coeditor_code WM5748
_journal_issue 'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 252
_journal_page_last 256
_journal_paper_doi 10.1107/S2056989025001379
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'C6 H4 F N2 Se +, Cl -'
_chemical_formula_moiety 'C6 H4 F N2 Se +, Cl -'
_chemical_formula_sum 'C6 H4 Cl F N2 Se'
_chemical_formula_weight 237.52
_chemical_name_systematic
;
4-Fluorobenzo[c][1,2,5]selenadiazol-1-ium chloride
;
_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'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/1
_cell_angle_alpha 90
_cell_angle_beta 90.90(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 6.889(4)
_cell_length_b 7.250(5)
_cell_length_c 15.183(10)
_cell_measurement_reflns_used 3456
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 27.77
_cell_measurement_theta_min 2.96
_cell_volume 758.2(8)
_computing_cell_refinement
;
SAINT (Bruker, 2020)
;
_computing_data_collection
;
APEX4 (Bruker, 2020)
;
_computing_data_reduction
;
SAINT (Bruker, 2020)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2019/1 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2019/1 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0462
_diffrn_reflns_av_unetI/netI 0.0345
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 9806
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.894
_diffrn_reflns_theta_min 2.957
_exptl_absorpt_coefficient_mu 5.249
_exptl_absorpt_correction_T_max 0.498
_exptl_absorpt_correction_T_min 0.252
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 2.081
_exptl_crystal_description plate
_exptl_crystal_F_000 456
_exptl_crystal_size_max 0.340
_exptl_crystal_size_mid 0.230
_exptl_crystal_size_min 0.140
_refine_diff_density_max 0.265
_refine_diff_density_min -0.412
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.069
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 100
_refine_ls_number_reflns 1768
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.069
_refine_ls_R_factor_all 0.0325
_refine_ls_R_factor_gt 0.0250
_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^)+(0.0085P)^2^+0.4749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0521
_refine_ls_wR_factor_ref 0.0551
_reflns_number_gt 1528
_reflns_number_total 1768
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5748.cif
_cod_data_source_block I
_cod_depositor_comments 'Adding full bibliography for 2023415.cif.'
_cod_original_cell_volume 758.2(9)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2023415
_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 0.268
_shelx_estimated_absorpt_t_max 0.527
_shelx_hkl_file
;
1 0 0 94.89 5.00
1 0 0 93.89 5.10
1 0 0 93.59 5.20
-1 0 0 96.79 5.10
-1 0 0 84.19 5.20
-1 0 0 88.09 5.00
3 0 0 3346.17 186.38
-3 0 0 3652.83 186.28
3 0 0 3668.03 186.18
3 0 0 3608.24 186.18
-3 0 0 3508.05 186.38
4 0 0 2357.16 116.19
4 0 0 1963.60 115.79
4 0 0 2103.89 115.79
-4 0 0 2200.28 116.09
-4 0 0 2406.46 115.89
5 0 0 153.48 10.40
-5 0 0 162.88 10.10
5 0 0 146.49 9.50
5 0 0 149.09 9.40
-5 0 0 150.28 10.10
6 0 0 672.43 37.40
-6 0 0 706.23 37.90
6 0 0 662.13 37.30
6 0 0 736.73 38.20
7 0 0 157.98 11.20
7 0 0 163.08 12.50
-7 0 0 187.98 12.00
-7 0 0 133.29 12.40
7 0 0 180.38 11.20
-8 0 0 -5.10 4.90
-8 0 0 4.60 6.40
8 0 0 -5.00 5.90
8 0 0 3.60 4.90
8 0 0 -1.40 4.40
9 0 0 236.88 15.50
0 1 0 0.90 0.70
1 -1 0 272.97 14.40
1 -1 0 268.07 14.50
1 -1 0 282.27 14.50
-1 1 0 255.37 14.60
-1 1 0 266.47 14.50
-1 1 0 290.77 14.50
-2 -1 0 928.11 47.50
2 -1 0 879.11 47.40
2 -1 0 869.41 47.50
2 -1 0 956.60 47.70
-2 -1 0 955.90 47.50
-2 1 0 842.32 47.50
-2 1 0 946.61 47.50
2 1 0 879.11 47.40
-2 1 0 824.52 47.60
2 1 0 945.91 47.60
3 -1 0 2286.97 124.29
-3 -1 0 2388.26 124.29
3 -1 0 2359.46 124.29
3 -1 0 2268.67 124.49
-3 -1 0 2492.85 124.39
-3 1 0 2382.96 124.29
3 1 0 2369.76 124.49
-3 1 0 2523.65 124.39
3 1 0 2267.97 124.29
-3 1 0 2355.76 124.49
3 1 0 2385.26 124.29
-4 -1 0 338.67 18.90
4 -1 0 313.07 18.70
-4 -1 0 371.06 19.00
4 -1 0 329.37 19.20
4 -1 0 346.37 18.70
4 1 0 334.67 18.80
-4 1 0 347.47 18.80
-4 1 0 350.46 18.90
4 1 0 346.57 19.10
-4 1 0 333.27 19.20
4 1 0 360.06 18.70
5 -1 0 489.15 24.80
5 -1 0 464.55 24.80
5 -1 0 473.35 25.40
-5 -1 0 453.95 25.00
-5 -1 0 445.66 25.00
5 1 0 450.85 24.80
-5 1 0 462.55 25.40
5 1 0 400.56 24.80
5 1 0 416.46 25.30
-5 1 0 491.55 25.10
6 -1 0 350.66 19.90
-6 -1 0 359.76 20.30
6 -1 0 355.96 20.70
6 -1 0 349.87 19.90
6 1 0 374.56 19.90
6 1 0 345.77 20.70
6 1 0 334.57 19.80
-6 1 0 343.37 20.60
7 -1 0 2.80 5.00
7 -1 0 -1.80 3.50
-7 -1 0 7.30 5.40
-7 -1 0 4.30 4.10
7 -1 0 2.60 4.10
7 1 0 5.10 4.20
-7 1 0 2.70 4.60
-7 1 0 1.80 5.50
7 1 0 2.30 5.00
7 1 0 3.20 3.90
8 -1 0 22.00 4.90
8 -1 0 29.60 6.70
-8 -1 0 16.90 5.90
8 -1 0 24.80 5.40
-8 -1 0 32.00 5.60
-8 1 0 20.30 5.70
-8 1 0 36.00 7.20
8 1 0 31.30 6.70
8 1 0 31.80 5.80
8 1 0 30.60 5.10
0 2 0 38.90 2.80
1 -2 0 811.82 42.50
-1 2 0 802.72 42.50
2 -2 0 456.85 24.60
-2 2 0 430.66 24.70
-2 2 0 493.75 24.50
-2 2 0 465.05 24.60
3 -2 0 24.00 2.50
3 -2 0 18.70 2.30
3 -2 0 20.50 2.80
3 2 0 13.80 2.60
-3 2 0 16.50 3.00
-3 2 0 23.30 2.50
3 2 0 15.10 2.40
-3 2 0 16.80 2.50
4 -2 0 576.34 32.20
4 -2 0 597.44 32.00
4 -2 0 646.44 31.90
-4 2 0 598.04 31.90
4 2 0 587.84 31.90
-4 2 0 624.24 32.10
-4 2 0 586.84 32.30
4 2 0 577.74 32.20
4 2 0 571.54 31.90
-5 -2 0 615.44 32.10
5 -2 0 599.14 32.60
5 -2 0 563.34 32.00
5 -2 0 628.34 32.00
5 2 0 592.14 32.50
-5 2 0 581.34 32.10
-5 2 0 593.24 32.60
5 2 0 583.04 32.00
5 2 0 588.64 32.10
6 -2 0 10.90 3.80
-6 -2 0 10.50 3.70
-6 -2 0 6.50 4.20
6 -2 0 6.20 3.30
6 -2 0 11.30 4.60
6 2 0 8.00 3.80
6 2 0 7.70 3.70
-6 2 0 10.30 3.50
-6 2 0 10.80 4.40
-6 2 0 13.20 4.30
6 2 0 11.90 4.50
-7 -2 0 20.00 4.70
7 -2 0 18.20 4.00
-7 -2 0 8.70 5.20
7 -2 0 22.10 4.80
7 -2 0 16.80 5.50
7 2 0 32.90 4.80
-7 2 0 19.40 5.50
7 2 0 23.00 5.70
-7 2 0 10.00 5.70
7 2 0 20.70 4.40
8 -2 0 13.70 6.20
-8 -2 0 5.60 4.60
8 -2 0 13.40 5.20
8 -2 0 4.80 4.10
-8 -2 0 13.00 5.20
8 2 0 7.90 5.00
-8 2 0 11.10 5.50
-8 2 0 24.40 7.10
8 2 0 14.50 4.60
8 2 0 21.80 6.20
0 3 0 1.70 1.50
2 -3 0 366.56 19.90
-2 3 0 368.96 19.80
3 -3 0 238.88 12.90
-3 3 0 236.78 12.80
-3 3 0 224.58 12.80
-3 3 0 207.98 13.10
4 -3 0 373.96 18.80
4 -3 0 335.57 19.30
4 -3 0 361.86 19.20
-4 3 0 365.26 19.20
-4 3 0 334.17 19.10
4 3 0 325.27 19.30
4 3 0 331.47 18.90
-4 3 0 338.37 19.50
5 -3 0 658.53 35.10
5 -3 0 643.24 35.40
5 -3 0 673.03 35.70
-5 3 0 684.43 35.90
5 3 0 646.84 35.30
-5 3 0 656.93 35.40
-5 3 0 668.63 35.50
5 3 0 671.53 35.70
5 3 0 611.14 35.30
6 -3 0 16.40 3.30
6 -3 0 13.90 4.30
6 -3 0 8.60 4.40
-6 3 0 11.50 3.80
6 3 0 17.70 4.10
-6 3 0 17.10 4.70
6 3 0 11.50 3.80
-6 3 0 8.50 4.30
6 3 0 16.70 4.60
7 -3 0 109.89 8.20
7 -3 0 104.19 10.30
7 -3 0 111.79 9.60
-7 3 0 81.69 8.90
7 3 0 116.19 9.50
7 3 0 104.29 8.80
-7 3 0 106.39 10.20
7 3 0 103.29 10.20
8 -3 0 216.28 15.90
8 -3 0 213.98 13.40
-8 3 0 193.08 15.30
8 3 0 210.58 14.00
0 4 0 581.44 31.00
1 -4 0 42.80 4.30
-1 4 0 51.49 4.20
2 -4 0 1502.75 78.29
-2 4 0 1468.95 78.19
3 -4 0 62.79 5.30
-3 4 0 51.59 5.30
-3 4 0 52.29 4.90
-3 4 0 56.59 5.00
4 -4 0 1161.78 61.89
4 4 0 1230.88 61.99
4 4 0 1201.28 61.69
-4 4 0 1090.79 62.19
-4 4 0 1125.09 61.79
-4 4 0 1195.08 61.89
5 -4 0 417.66 23.00
-5 4 0 395.26 23.50
5 4 0 440.96 22.80
-5 4 0 402.96 22.80
5 4 0 399.26 23.20
-5 4 0 412.26 23.00
6 -4 0 17.30 4.50
-6 4 0 20.20 5.00
-6 4 0 23.40 4.80
6 4 0 19.00 4.10
6 4 0 21.50 4.40
6 4 0 17.90 4.90
-6 4 0 20.90 4.00
7 -4 0 203.08 13.50
7 4 0 173.38 13.60
-7 4 0 204.88 12.80
7 4 0 199.88 12.70
-7 4 0 183.88 13.90
-7 4 0 162.68 13.60
7 4 0 199.58 13.20
8 -4 0 -0.30 5.70
8 4 0 0.70 4.60
-8 4 0 5.40 5.90
0 5 0 4.40 2.40
1 5 0 275.37 16.10
-1 5 0 300.37 16.00
2 -5 0 248.48 14.80
-2 5 0 267.07 14.60
3 -5 0 29.20 4.00
-3 5 0 27.40 3.40
-3 5 0 17.50 3.40
4 -5 0 15.60 3.90
-4 5 0 21.80 4.10
-4 5 0 21.10 3.60
-4 5 0 26.40 3.80
5 -5 0 1.40 3.90
-5 5 0 -1.50 4.00
5 5 0 1.50 3.10
-5 5 0 0.20 3.60
5 5 0 0.00 3.80
-5 5 0 0.50 3.50
6 -5 0 6.50 4.40
-6 5 0 -0.30 3.70
6 5 0 -4.10 3.70
6 5 0 -0.30 4.10
-6 5 0 4.90 4.80
6 5 0 -1.10 4.40
-6 5 0 2.40 4.30
7 -5 0 37.50 6.10
-7 5 0 35.40 6.70
7 5 0 48.00 6.20
-7 5 0 51.19 5.80
7 5 0 45.70 6.70
-7 5 0 39.60 6.50
7 5 0 43.40 5.50
0 6 0 221.28 13.00
1 6 0 193.88 11.70
-1 6 0 195.78 11.70
2 -6 0 105.19 8.30
-2 6 0 116.39 7.70
3 -6 0 135.69 9.60
-3 6 0 135.79 8.90
4 -6 0 3.70 3.70
-4 6 0 3.30 3.80
-4 6 0 1.80 3.40
-4 6 0 7.50 3.30
5 -6 0 36.30 5.30
-5 6 0 32.00 4.80
-5 6 0 30.50 5.40
-5 6 0 38.20 4.70
6 -6 0 28.80 5.60
-6 6 0 40.40 5.00
-6 6 0 27.40 5.70
-6 6 0 32.20 5.50
6 6 0 33.50 5.80
6 6 0 33.50 5.10
-7 6 0 60.79 6.40
7 6 0 60.39 6.30
0 7 0 4.20 2.90
-1 7 0 559.84 30.00
1 7 0 543.55 30.10
-2 7 0 31.80 4.00
2 7 0 34.90 4.30
3 -7 0 605.14 35.50
-3 7 0 690.33 35.10
4 -7 0 147.69 11.80
-4 7 0 167.48 10.70
-4 7 0 155.58 11.20
-4 7 0 162.88 10.70
5 -7 0 130.19 11.30
-5 7 0 115.09 10.60
-5 7 0 134.89 9.80
-5 7 0 136.89 9.90
6 -7 0 150.38 14.30
-6 7 0 194.18 13.80
-6 7 0 196.98 13.20
-6 7 0 204.38 12.80
0 8 0 279.77 16.40
-1 8 0 37.10 4.50
1 8 0 44.40 4.80
2 8 0 182.48 12.10
-2 8 0 192.98 11.80
-3 8 0 35.30 4.50
3 8 0 27.60 4.60
4 -8 0 40.40 5.90
-4 8 0 42.50 5.00
0 9 0 2.60 3.50
-1 9 0 5.80 3.20
1 9 0 2.50 3.50
-2 9 0 72.09 7.10
2 9 0 75.79 7.60
9 0 -1 -1.30 4.70
8 0 -1 -5.90 5.80
-8 0 1 11.00 6.30
-8 0 1 -10.30 4.80
8 0 -1 -5.80 4.40
8 0 -1 3.70 4.60
-7 0 1 8.40 5.20
7 0 -1 4.90 5.00
7 0 -1 1.00 4.10
7 0 -1 -1.30 3.70
-7 0 1 3.50 4.30
-6 0 1 3.30 3.80
6 0 -1 0.70 3.30
6 0 -1 -0.20 3.20
-6 0 1 -2.90 4.10
6 0 -1 -0.10 4.10
5 0 -1 0.90 2.60
5 0 -1 -0.10 3.20
-5 0 1 0.50 3.00
-5 0 1 -1.70 3.20
5 0 -1 -3.20 2.40
-4 0 1 2.20 2.50
4 0 -1 -1.80 2.50
4 0 -1 -3.00 2.00
4 0 -1 -0.40 2.10
-4 0 1 0.20 2.10
3 0 -1 -1.50 1.60
-3 0 1 -0.60 1.80
3 0 -1 3.30 2.20
3 0 -1 -4.20 1.60
-3 0 1 0.50 2.10
2 0 -1 -0.90 1.70
-2 0 1 -0.50 1.60
2 0 -1 -0.80 1.20
2 0 -1 0.40 1.30
-2 0 1 -0.40 1.40
-1 0 1 1.30 0.80
-1 0 1 -0.40 1.00
1 0 -1 1.90 1.00
1 0 -1 -0.70 0.80
1 0 1 -0.70 1.10
1 0 1 0.80 0.80
-1 0 -1 0.90 1.10
1 0 1 0.30 1.10
-1 0 -1 0.50 0.80
-1 0 -1 0.20 1.20
2 0 1 -0.10 1.30
2 0 1 -1.30 1.30
-2 0 -1 1.20 1.20
-2 0 -1 -3.60 1.80
-2 0 -1 -1.30 1.70
2 0 1 -3.60 1.80
-3 0 -1 -0.20 2.20
3 0 1 2.60 1.80
3 0 1 -4.40 2.20
3 0 1 0.00 1.80
-3 0 -1 0.20 1.60
4 0 1 -1.40 2.80
-4 0 -1 -0.10 2.50
-4 0 -1 -4.30 3.00
4 0 1 -0.50 2.20
4 0 1 -0.30 2.10
5 0 1 -0.90 2.80
5 0 1 0.40 3.50
-5 0 -1 -1.00 3.10
-5 0 -1 -0.70 3.60
5 0 1 -3.40 2.60
-6 0 -1 1.00 4.70
-6 0 -1 -2.30 3.70
6 0 1 -1.40 3.00
6 0 1 -2.30 4.10
6 0 1 -1.90 3.20
7 0 1 1.90 4.00
-7 0 -1 -1.80 4.30
7 0 1 -3.90 4.90
7 0 1 -2.00 3.70
-8 0 -1 -9.90 5.80
8 0 1 -3.00 5.00
-8 0 -1 -12.10 4.70
8 0 1 0.40 6.10
8 0 1 -10.60 4.10
9 0 1 -0.40 4.60
-8 -1 1 15.60 6.10
8 -1 -1 34.30 6.80
8 -1 -1 23.50 5.50
8 -1 -1 20.50 4.70
-8 -1 1 18.80 5.30
8 1 -1 20.80 4.90
8 1 -1 29.90 5.60
8 1 -1 34.80 6.60
-8 1 1 24.30 5.80
-8 1 1 26.00 6.80
7 -1 -1 137.99 9.80
-7 -1 1 104.19 11.10
-7 -1 1 149.19 10.40
7 -1 -1 127.69 10.10
7 -1 -1 141.69 11.40
7 1 -1 133.79 10.20
7 1 -1 149.79 10.00
-7 1 1 115.49 11.40
-7 1 1 151.48 11.10
7 1 -1 145.89 11.30
6 -1 -1 259.47 14.80
-6 -1 1 255.27 15.20
6 -1 -1 234.48 15.70
6 -1 -1 273.07 14.70
6 1 -1 237.38 14.80
-6 1 1 281.27 15.60
6 1 -1 245.38 14.80
6 1 -1 256.07 15.70
-6 1 1 211.48 15.10
-5 -1 1 289.37 15.70
5 -1 -1 276.57 15.40
-5 -1 1 280.87 15.70
5 -1 -1 259.27 15.30
5 -1 -1 274.07 16.10
5 1 -1 249.68 15.30
-5 1 1 290.27 15.60
5 1 -1 266.87 15.90
-5 1 1 260.37 16.00
5 1 -1 259.47 15.30
4 -1 -1 1244.98 66.59
4 -1 -1 1205.38 66.59
-4 -1 1 1408.26 66.79
4 -1 -1 1246.48 66.89
-4 -1 1 1284.27 66.69
4 1 -1 1241.58 66.59
-4 1 1 1208.58 66.59
4 1 -1 1313.97 66.89
-4 1 1 1248.98 66.89
-4 1 1 1321.57 66.69
4 1 -1 1173.38 66.59
-3 -1 1 373.96 18.40
3 -1 -1 335.57 18.30
3 -1 -1 344.87 18.30
-3 -1 1 319.97 18.40
3 -1 -1 326.37 18.60
3 1 -1 360.16 18.30
-3 1 1 339.47 18.60
-3 1 1 320.07 18.40
3 1 -1 319.37 18.50
-3 1 1 342.37 18.30
-2 -1 1 1364.56 73.79
2 -1 -1 1442.76 73.89
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1 5 -9 20.40 4.40
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2 2 -18 25.40 7.00
-2 2 18 13.20 6.50
2 2 -18 14.90 5.40
-1 -2 18 9.80 5.70
1 -2 -18 15.50 7.00
1 -2 -18 9.00 5.70
-1 -2 18 4.10 5.10
1 2 -18 3.30 6.30
1 2 -18 5.10 4.80
-1 2 18 8.00 6.30
0 -2 18 10.90 6.00
0 -2 -18 10.30 6.80
0 -2 -18 9.40 5.50
0 -2 18 13.10 5.90
0 2 18 11.00 6.40
0 2 -18 1.90 4.80
0 2 -18 11.30 6.30
1 -2 18 5.40 5.70
-1 -2 -18 -1.40 6.60
-1 -2 -18 6.10 5.30
1 2 18 14.50 6.20
-1 2 -18 6.80 6.10
-1 2 -18 -0.20 4.80
-2 -2 -18 -2.20 6.50
-2 -2 -18 -2.90 5.20
2 -2 18 2.90 5.60
-2 2 -18 4.10 6.20
2 2 18 5.50 6.10
-2 2 -18 3.30 4.90
3 -2 18 4.20 6.00
-3 -2 -18 2.80 5.70
-3 2 -18 -7.20 4.80
-3 2 -18 4.50 6.30
3 2 18 2.90 6.30
-2 -3 18 7.80 5.70
-2 -3 18 1.40 5.20
2 3 -18 -1.20 5.20
2 3 -18 1.90 6.80
-2 3 18 16.00 6.60
-1 -3 18 42.30 7.00
-1 -3 18 54.59 6.70
1 3 -18 39.50 7.90
-1 3 18 42.30 7.20
1 3 -18 40.40 6.10
0 -3 18 9.30 5.60
0 -3 18 -5.50 5.10
0 3 18 -1.40 6.00
0 3 -18 3.30 6.20
0 3 -18 -0.30 4.80
1 -3 18 100.59 8.60
1 -3 18 59.29 7.80
1 3 18 69.39 8.50
-1 3 -18 82.49 9.40
-1 3 -18 86.39 9.20
2 -3 18 14.00 5.80
-2 3 -18 17.30 6.90
2 3 18 5.20 6.00
-2 3 -18 14.60 5.20
1 4 -18 11.40 5.70
0 4 -18 51.29 6.60
2 0 -19 -0.50 6.20
2 0 -19 2.00 4.30
-2 0 19 8.30 6.20
1 0 -19 1.70 6.10
-1 0 19 -8.60 5.60
0 0 -19 6.50 7.10
0 0 -19 5.90 6.10
0 0 19 3.70 5.90
-1 0 -19 -6.60 8.40
1 0 19 3.90 6.10
-1 0 -19 2.80 6.00
2 0 19 1.80 6.10
-2 0 -19 7.60 6.00
2 -1 -19 58.19 7.90
-2 -1 19 49.90 7.40
2 -1 -19 45.10 8.70
-2 1 19 43.90 7.80
2 1 -19 49.10 8.10
2 1 -19 64.19 6.50
1 -1 -19 16.80 6.30
-1 -1 19 13.10 6.50
1 -1 -19 3.20 7.40
-1 1 19 13.60 6.60
1 1 -19 7.00 6.30
1 1 -19 9.50 4.70
0 -1 -19 45.50 8.40
0 -1 -19 40.00 7.00
0 -1 19 46.60 7.30
0 1 19 57.89 7.70
0 1 -19 38.60 7.10
0 1 -19 37.60 5.60
1 -1 19 14.50 6.20
-1 -1 -19 7.40 7.20
-1 -1 -19 17.30 6.00
1 1 19 5.40 6.10
-1 1 -19 15.80 6.10
-2 -1 -19 -1.70 6.90
2 -1 19 14.90 6.30
-2 -1 -19 17.20 6.10
2 1 19 12.70 5.90
-2 1 -19 7.80 4.80
-2 1 -19 15.10 6.50
2 -2 -19 8.40 7.60
2 2 -19 13.00 5.40
2 2 -19 19.90 7.10
1 -2 -19 124.89 13.60
1 -2 -19 142.59 12.10
-1 -2 19 109.09 11.60
-1 2 19 130.49 12.60
1 2 -19 131.79 10.80
1 2 -19 113.79 13.40
0 -2 -19 10.60 5.50
0 -2 -19 4.00 6.90
0 -2 19 8.20 6.00
0 2 -19 2.50 4.90
0 2 -19 2.40 6.70
0 2 19 2.30 6.30
1 -2 19 23.70 6.70
-1 -2 -19 45.50 7.00
-1 -2 -19 36.10 7.90
1 2 19 33.00 7.20
-1 2 -19 36.60 5.60
-1 2 -19 43.80 7.70
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 98032
_shelx_res_file
;
TITL AK4_a.res in P2(1)/c
ak4_a.res
created by SHELXL-2019/1 at 19:01:13 on 09-Jun-2024
CELL 0.71073 6.8886 7.2502 15.1831 90.000 90.901 90.000
ZERR 4.00 0.0042 0.0051 0.0100 0.000 0.025 0.000
LATT 1
SYMM -x, y+1/2, -z+1/2
SFAC C H N F SE Cl
UNIT 24 16 8 4 4 4
TEMP 23.000
SIZE 0.140 0.230 0.340
L.S. 24
FMAP 2
PLAN -19 0 0.00
HTAB
BOND $H
CONF
ACTA
WGHT 0.008500 0.474900
FVAR 0.63055
SE1 5 0.225535 0.607681 0.442821 11.00000 0.03476 0.02831 =
0.04693 -0.00143 0.00965 0.00279
CL1 6 0.109642 0.226910 0.457287 11.00000 0.04872 0.02789 =
0.06586 -0.00039 0.01866 0.00216
F1 4 0.789634 0.519580 0.296314 11.00000 0.05359 0.06559 =
0.08655 -0.00279 0.02487 0.02069
N1 3 0.440319 0.541040 0.387536 11.00000 0.03537 0.03259 =
0.04275 -0.00220 0.00511 0.00616
N2 3 0.295445 0.849505 0.427932 11.00000 0.03780 0.02616 =
0.04692 -0.00319 0.00907 0.00333
AFIX 3
H2N 2 0.224535 0.941205 0.440922 11.00000 -1.20000
AFIX 0
C1 1 0.539280 0.689077 0.364404 11.00000 0.03119 0.03453 =
0.03669 -0.00272 0.00083 0.00266
C2 1 0.461944 0.868095 0.385694 11.00000 0.03543 0.03323 =
0.03473 -0.00011 -0.00083 -0.00193
C3 1 0.557526 1.034512 0.363093 11.00000 0.04599 0.03524 =
0.04769 0.00228 -0.00094 -0.00546
AFIX 43
H3 2 0.506553 1.149204 0.377483 11.00000 -1.20000
AFIX 0
C4 1 0.727441 1.017863 0.319326 11.00000 0.04625 0.05338 =
0.05094 0.00936 0.00259 -0.01445
AFIX 43
H4 2 0.794289 1.124494 0.304325 11.00000 -1.20000
AFIX 0
C5 1 0.807001 0.844546 0.295590 11.00000 0.03668 0.06639 =
0.05363 0.00760 0.00998 -0.00195
AFIX 43
H5 2 0.922383 0.840209 0.264667 11.00000 -1.20000
AFIX 0
C6 1 0.717758 0.687271 0.317231 11.00000 0.03594 0.04815 =
0.04623 -0.00062 0.00657 0.00784
HKLF 4
REM AK4_a.res in P2(1)/c
REM wR2 = 0.0551, GooF = S = 1.069, Restrained GooF = 1.069 for all data
REM R1 = 0.0250 for 1528 Fo > 4sig(Fo) and 0.0325 for all 1768 data
REM 100 parameters refined using 0 restraints
END
WGHT 0.0049 0.4718
REM Instructions for potential hydrogen bonds
EQIV $1 x, y+1, z
HTAB N2 Cl1_$1
EQIV $2 -x+2, y+1/2, -z+1/2
HTAB C5 F1_$2
REM Highest difference peak 0.265, deepest hole -0.412, 1-sigma level 0.068
Q1 1 -0.0004 0.1304 0.4559 11.00000 0.05 0.27
Q2 1 0.5411 0.4455 0.3426 11.00000 0.05 0.25
Q3 1 0.4114 0.4419 0.3778 11.00000 0.05 0.23
Q4 1 0.5159 0.7827 0.3677 11.00000 0.05 0.22
Q5 1 0.2042 0.7295 0.4073 11.00000 0.05 0.22
Q6 1 0.0481 0.1516 0.4780 11.00000 0.05 0.22
Q7 1 0.6714 0.9921 0.3781 11.00000 0.05 0.22
Q8 1 0.6703 0.1210 0.7559 11.00000 0.05 0.22
Q9 1 0.2717 0.7318 0.4634 11.00000 0.05 0.21
Q10 1 0.3290 0.3122 0.4054 11.00000 0.05 0.21
Q11 1 0.0664 0.3088 0.4247 11.00000 0.05 0.21
Q12 1 0.4249 1.2212 0.3263 11.00000 0.05 0.20
Q13 1 0.2024 0.1248 0.4439 11.00000 0.05 0.20
Q14 1 0.4993 0.4567 0.4023 11.00000 0.05 0.20
Q15 1 0.1207 0.5113 0.4605 11.00000 0.05 0.20
Q16 1 0.4420 0.3892 0.4350 11.00000 0.05 0.20
Q17 1 0.6630 1.0534 0.3650 11.00000 0.05 0.19
Q18 1 0.3828 0.1547 0.4824 11.00000 0.05 0.19
Q19 1 0.7253 1.1798 0.3174 11.00000 0.05 0.19
;
_shelx_res_checksum 49776
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Se Se1 0.22554(3) 0.60768(4) 0.44282(2) 0.03658(9) Uani d 1 . .
Cl Cl1 0.10964(9) 0.22691(9) 0.45729(5) 0.04730(16) Uani d 1 . .
F F1 0.7896(2) 0.5196(3) 0.29631(12) 0.0683(5) Uani d 1 . .
N N1 0.4403(3) 0.5410(3) 0.38754(13) 0.0369(4) Uani d 1 . .
N N2 0.2954(3) 0.8495(3) 0.42793(13) 0.0369(4) Uani d 1 . .
H H2N 0.224535 0.941205 0.440922 0.044 Uiso d 1 . .
C C1 0.5393(3) 0.6891(4) 0.36440(14) 0.0341(5) Uani d 1 . .
C C2 0.4619(3) 0.8681(3) 0.38569(14) 0.0345(5) Uani d 1 . .
C C3 0.5575(3) 1.0345(4) 0.36309(16) 0.0430(6) Uani d 1 . .
H H3 0.506553 1.149204 0.377483 0.052 Uiso calc 1 . .
C C4 0.7274(4) 1.0179(5) 0.31933(17) 0.0502(7) Uani d 1 . .
H H4 0.794289 1.124494 0.304325 0.060 Uiso calc 1 . .
C C5 0.8070(4) 0.8445(5) 0.29559(18) 0.0521(7) Uani d 1 . .
H H5 0.922383 0.840209 0.264667 0.063 Uiso calc 1 . .
C C6 0.7178(3) 0.6873(4) 0.31723(16) 0.0434(6) Uani 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
Se1 0.03476(13) 0.02831(14) 0.04693(14) 0.00279(9) 0.00965(8) -0.00143(11)
Cl1 0.0487(3) 0.0279(3) 0.0659(4) 0.0022(2) 0.0187(3) -0.0004(3)
F1 0.0536(9) 0.0656(14) 0.0865(12) 0.0207(9) 0.0249(8) -0.0028(11)
N1 0.0354(9) 0.0326(12) 0.0427(10) 0.0062(8) 0.0051(8) -0.0022(9)
N2 0.0378(9) 0.0262(12) 0.0469(11) 0.0033(8) 0.0091(8) -0.0032(9)
C1 0.0312(10) 0.0345(14) 0.0367(11) 0.0027(9) 0.0008(8) -0.0027(10)
C2 0.0354(11) 0.0332(14) 0.0347(11) -0.0019(9) -0.0008(8) -0.0001(10)
C3 0.0460(12) 0.0352(15) 0.0477(13) -0.0055(11) -0.0009(10) 0.0023(12)
C4 0.0463(13) 0.053(2) 0.0509(15) -0.0145(12) 0.0026(11) 0.0094(13)
C5 0.0367(12) 0.066(2) 0.0536(15) -0.0020(12) 0.0100(10) 0.0076(15)
C6 0.0359(11) 0.0482(18) 0.0462(14) 0.0078(11) 0.0066(10) -0.0006(12)
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
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
N1 Se1 N2 . . 88.83(10) ?
C1 N1 Se1 . . 109.94(18) ?
C2 N2 Se1 . . 112.75(17) ?
C2 N2 H2N . . 122.4 ?
Se1 N2 H2N . . 124.5 ?
N1 C1 C6 . . 125.1(2) ?
N1 C1 C2 . . 118.5(2) ?
C6 C1 C2 . . 116.3(2) ?
N2 C2 C3 . . 127.6(2) ?
N2 C2 C1 . . 110.0(2) ?
C3 C2 C1 . . 122.5(2) ?
C4 C3 C2 . . 116.7(3) ?
C4 C3 H3 . . 121.7 ?
C2 C3 H3 . . 121.7 ?
C3 C4 C5 . . 122.8(3) ?
C3 C4 H4 . . 118.6 ?
C5 C4 H4 . . 118.6 ?
C6 C5 C4 . . 120.7(2) ?
C6 C5 H5 . . 119.6 ?
C4 C5 H5 . . 119.6 ?
C5 C6 F1 . . 122.5(2) ?
C5 C6 C1 . . 121.1(3) ?
F1 C6 C1 . . 116.5(3) ?
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
Se1 N1 . 1.779(2) ?
Se1 N2 . 1.833(2) ?
F1 C6 . 1.352(4) ?
N1 C1 . 1.322(3) ?
N2 C2 . 1.330(3) ?
N2 H2N . 0.8500 ?
C1 C6 . 1.433(3) ?
C1 C2 . 1.442(4) ?
C2 C3 . 1.419(4) ?
C3 C4 . 1.360(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.420(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.339(4) ?
C5 H5 . 0.9300 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
N2 Cl1 3.056(3) . 1_565 yes
H2N Cl1 2.23 . 1_565 yes
F1 N1 2.800(3) . . yes
H5 F1 2.56 . 2_755 yes
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
N2 H2N Cl1 1_565 0.8500 2.2300 3.056(3) 163.00 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 Se1 N1 C1 . . . . 0.14(16) ?
N1 Se1 N2 C2 . . . . 0.13(17) ?
Se1 N1 C1 C6 . . . . -178.75(19) ?
Se1 N1 C1 C2 . . . . -0.4(3) ?
Se1 N2 C2 C3 . . . . 179.83(19) ?
Se1 N2 C2 C1 . . . . -0.3(2) ?
N1 C1 C2 N2 . . . . 0.5(3) ?
C6 C1 C2 N2 . . . . 179.0(2) ?
N1 C1 C2 C3 . . . . -179.7(2) ?
C6 C1 C2 C3 . . . . -1.2(3) ?
N2 C2 C3 C4 . . . . -179.8(2) ?
C1 C2 C3 C4 . . . . 0.4(3) ?
C2 C3 C4 C5 . . . . 0.8(4) ?
C3 C4 C5 C6 . . . . -1.2(4) ?
C4 C5 C6 F1 . . . . -179.6(2) ?
C4 C5 C6 C1 . . . . 0.4(4) ?
N1 C1 C6 C5 . . . . 179.2(2) ?
C2 C1 C6 C5 . . . . 0.8(4) ?
N1 C1 C6 F1 . . . . -0.9(4) ?
C2 C1 C6 F1 . . . . -179.31(19) ?