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_7720185
_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         'C8 H11 N4 O, Br, 0.804(H2 O)'
_chemical_formula_sum            'C8 H12.6 Br N4 O1.8'
_chemical_formula_weight         273.579
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro rev2700,  2024-03  '
_audit_update_record
;
2025-10-06 deposited with the CCDC.	2025-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.
_cell_angle_beta                 103.2320(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.4461(5)
_cell_length_b                   15.0792(7)
_cell_length_c                   6.4594(3)
_cell_measurement_reflns_used    9522
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      52.09
_cell_measurement_theta_min      3.26
_cell_volume                     1085.28(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016)'
_computing_data_collection       'SAINT V8.40B (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016)'
_computing_molecular_graphics    MoProViewer
_computing_publication_material  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon III'
_diffrn_detector_type            'Bruker Photon III area detector'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device       'Bruker Photon III , D8 Venture diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.01623
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            276116
_diffrn_reflns_theta_full        30.30
_diffrn_reflns_theta_max         51.42
_diffrn_reflns_theta_min         2.27
_diffrn_source                   'high brilliance microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Diamond  Incoatec Microfocus Source '
_exptl_absorpt_coefficient_mu    3.773
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_correction_T_min  0.6437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0722 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.8579.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552.16
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.48
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         10432
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      0.335
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0143
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0329
_refine_ls_wR_factor_ref         0.0330
_reflns_number_gt                10426
_reflns_number_total             10432
_reflns_threshold_expression     'I > 2 \s(I)'
_cod_data_source_file            d5dt02386f2.cif
_cod_data_source_block           cmpnd_2Br_H2O_HR
_cod_database_code               7720185