Unveiling n → π* interactions: convergence of quantum crystallography and computational insights.
Polo, Alvaro; García-Orduña, Pilar; Echeverría, Jorge; Sanz Miguel, Pablo J.; Dalton transactions (Cambridge, England : 2003) 55 (2026) 2825–2832; doi:10.1039/d5dt02386f

data_7720178
_publ_section_title
;
 Unveiling n &#x2192; &#x3c0;* interactions: convergence of quantum
 crystallography and computational insights.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2825
_journal_page_last               2832
_journal_paper_doi               10.1039/d5dt02386f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C7 H13 N4 O, N O3'
_chemical_formula_sum            'C7 H13 N5 O4'
_chemical_formula_weight         231.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-07-24 deposited with the CCDC.	2025-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                110.660(3)
_cell_angle_beta                 97.406(3)
_cell_angle_gamma                90.598(3)
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_cell_length_b                   7.9107(5)
_cell_length_c                   10.3623(6)
_cell_measurement_reflns_used    9454
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.21
_cell_measurement_theta_min      2.76
_cell_volume                     501.63(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.931
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         30.210
_diffrn_reflns_theta_min         2.122
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
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_exptl_crystal_description       prisms
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_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0375
_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^)+(0.0617P)^2^+0.1052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2437
_reflns_number_total             2780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02386f2.cif
_cod_data_source_block           1
_cod_database_code               7720178
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              1532