Charge distribution and aromaticity in protonated urazole.
Nitzer, Alexander; Jessen, Christoph; Kornath, Andreas J.; Chemical communications (Cambridge, England) 61 (2025) 4367–4370; doi:10.1039/d5cc00218d

data_7134260
_publ_section_title
;
 Charge distribution and aromaticity in protonated urazole.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4367
_journal_page_last               4370
_journal_paper_doi               10.1039/d5cc00218d
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'F10 Ge2, C2 H5 N3 O2'
_chemical_formula_sum            'C2 H5 F10 Ge2 N3 O2'
_chemical_formula_weight         438.27
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-23 deposited with the CCDC.	2025-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_b                   18.299(3)
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'ORTEP-3, Version ORTEP-III (1.0.3), L. J. Farrugia, J. Appl. Cryst. (2012),45, 849-854'
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'PLATON (A.L.Spek, Acta Cryst. 2009, D65, 148-155.) '
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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'SHELXT (Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.)'
_diffrn_ambient_temperature      101(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9809
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
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_diffrn_radiation_collimation    0.5
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_k_min       -22
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source_current           40
_diffrn_source_type              'Spellman generator'
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_exptl_absorpt_coefficient_mu    5.733
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.705
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.395
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.212
_refine_diff_density_max         1.334
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_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1731
_reflns_number_total             2194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc00218d2.cif
_cod_data_source_block           xh047
_cod_depositor_comments
'Adding full bibliography for 7134258--7134261.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7134260
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.210
_shelx_estimated_absorpt_t_max   0.376
_oxdiff_exptl_absorpt_empirical_full_min 0.803
_oxdiff_exptl_absorpt_empirical_full_max 1.674
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              55427
_shelx_hkl_checksum              90798