Influence of N-protonation on electronic properties of acridine derivatives by quantum crystallography
Pawlędzio, Sylwia; Ziemniak, Marcin; Trzybiński, Damian; Arhangelskis, Mihails; Makal, Anna; Woźniak, Krzysztof; RSC Advances 14 (2024) 5340–5350; doi:10.1039/D3RA08081A

data_7248128
_publ_section_title
;
 Influence of N-protonation on electronic properties of acridine
 derivatives by quantum crystallography
;
_journal_issue                   8
_journal_name_full               'RSC Advances'
_journal_page_first              5340
_journal_page_last               5350
_journal_paper_doi               10.1039/D3RA08081A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'Cl, H2 O, C13 H11 N2'
_chemical_formula_sum            'C13 H13 Cl N2 O'
_chemical_formula_weight         248.70
_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_date             2023-06-15
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_audit_update_record
;
2023-06-15 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                111.057(2)
_cell_angle_beta                 96.558(2)
_cell_angle_gamma                104.436(2)
_cell_formula_units_Z            2
_cell_length_a                   7.7880(5)
_cell_length_b                   8.7699(5)
_cell_length_c                   9.7291(6)
_cell_measurement_reflns_used    9427
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      48.63
_cell_measurement_theta_min      2.30
_cell_volume                     585.08(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_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  0.0275
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_number            11565
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         48.758
_diffrn_reflns_theta_min         2.302
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_correction_T_min  0.9546
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0454 before and 0.0398 after correction.
The Ratio of minimum to maximum transmission is 0.9672.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       prism
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.178
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         11565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.0155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9961
_reflns_number_total             11565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra08081a2.cif
_cod_data_source_block           9aa
_cod_database_code               7248128
_shelx_shelxl_version_number     2019/2
_olex2_refinement_description
;
;
_shelx_res_checksum              51551
_olex2_submission_special_instructions 'No special instructions were received'