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_7248129
_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         '2(C6.5 H5 N), H O0.5'
_chemical_formula_sum            'C13 H11 N2 O0.5'
_chemical_formula_weight         203.245
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_symmetry_Int_Tables_number      142
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-01-17
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-01-23 deposited with the CCDC.	2024-01-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   24.310(3)
_cell_length_b                   24.310(3)
_cell_length_c                   14.016(2)
_cell_measurement_reflns_used    1781
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.3960
_cell_measurement_theta_min      5.1310
_cell_volume                     8283.1(19)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9791
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.9989
_diffrn_reflns_Laue_measured_fraction_max 0.9791
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7758
_diffrn_reflns_point_group_measured_fraction_full 0.9989
_diffrn_reflns_point_group_measured_fraction_max 0.9791
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       block
_exptl_crystal_F_000             3425.332
_exptl_crystal_size_max          0.136
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.2143
_refine_diff_density_min         -0.2639
_refine_diff_density_rms         0.0471
_refine_ls_d_res_high            0.8085
_refine_ls_d_res_low             12.1552
_refine_ls_goodness_of_fit_ref   0.9110
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9110
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+1.2548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0941
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              29
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                1476
_reflns_number_total             2017
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ra08081a2.cif
_cod_data_source_block           9aa_neutral
_cod_original_cell_volume        8283.6(17)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               7248129
_olex2_refinement_description
;
1. Others
 Fixed U11: H2A(0.03362) H3A(0.03312) H4A(0.04402) H5A(0.03765) H12A(0.02698)
 H12B(0.04254) H2B(0.0389) H3B(0.05389) H4B(0.05936) H5B(0.04063) H15(0.03755)
 Fixed U12: H2A(0.00324) H3A(-0.00447) H4A(-0.0021) H5A(0.00647) H12A(-
 0.00327) H12B(-0.00819) H2B(-0.00747) H3B(-0.00007) H4B(-0.00234) H5B(-
 0.00782) H15(-0.00381)
 Fixed U13: H2A(-0.00086) H3A(0.0036) H4A(0.00395) H5A(-0.00011) H12A(-
 0.00272) H12B(-0.00341) H2B(-0.00357) H3B(-0.00773) H4B(0.00614) H5B(0.00575)
 H15(0.00564)
 Fixed U22: H2A(0.03267) H3A(0.03616) H4A(0.02857) H5A(0.03496) H12A(0.03491)
 H12B(0.04159) H2B(0.04068) H3B(0.04352) H4B(0.03952) H5B(0.03806) H15(0.03357)
 Fixed U23: H2A(-0.00254) H3A(-0.00477) H4A(-0.00127) H5A(-0.00091) H12A(-
 0.00116) H12B(-0.00396) H2B(-0.00107) H3B(-0.001) H4B(0.00448) H5B(-0.00063)
 H15(0.00306)
 Fixed U33: H2A(0.05319) H3A(0.059) H4A(0.05066) H5A(0.04561) H12A(0.04666)
 H12B(0.03099) H2B(0.03902) H3B(0.03046) H4B(0.03098) H5B(0.04083) H15(0.03108)
;
_olex2_submission_special_instructions 'No special instructions were received'