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_7720181
_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         'C9 H13 N4 O, Cl, 3(H2 O)'
_chemical_formula_sum            'C9 H19 Cl N4 O4'
_chemical_formula_weight         282.73
_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
_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                90
_cell_angle_beta                 109.3822(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   16.0458(7)
_cell_measurement_reflns_used    8915
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      3.36
_cell_volume                     1360.81(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016) in APEX3'
_computing_data_collection       'SAINT V8.40B (Bruker AXS, 2016) in APEX3'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016) in APEX3'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
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_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_k_max       8
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_min         2.399
_diffrn_source                   'Mo microsource'
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
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_exptl_crystal_description       blocks
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_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0693P)^2^+1.0391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2928
_reflns_number_total             3381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02386f2.cif
_cod_data_source_block           1_CCDC3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7720181
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.952
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              64095