Crystal structure of 9-aminoacridinium chloride <i>N</i>,<i>N</i>-dimethylformamide monosolvate
Fritsky, Igor O.; Sirenko, Valerii Y.; Shova, Sergiu; Kucheriv, Olesia I.; Gural'skiy, Il'ya A.; Acta Crystallographica Section E 77 (2021) 1303–1306; doi:10.1107/S2056989021011816

data_2243978
_publ_section_title
;
 Crystal structure of 9-aminoacridinium chloride
 <i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_journal_coeditor_code           DX2038
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1303
_journal_page_last               1306
_journal_paper_doi               10.1107/S2056989021011816
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C13 H11 N2 +, Cl -, C3 H7 N O'
_chemical_formula_moiety         'C13 H11 N2 +, Cl -, C3 H7 N O'
_chemical_formula_sum            'C16 H18 Cl N3 O'
_chemical_formula_weight         303.78
_chemical_name_systematic
;
9-Aminoacridinium chloride <i>N</i>,<i>N</i>-dimethylformamide monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.800(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.5819(7)
_cell_length_b                   42.705(2)
_cell_length_c                   7.2531(6)
_cell_measurement_reflns_used    3798
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7330
_cell_measurement_theta_min      2.1170
_cell_volume                     3102.8(4)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0797
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12374
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         1.907
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.268
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0845
_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^)+(0.0638P)^2^+2.1432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.1991
_reflns_number_gt                3496
_reflns_number_total             5491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dx2038sup1.cif
_cod_data_source_block           I
_cod_database_code               2243978
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.964
_shelx_hkl_checksum              72164
_shelx_res_checksum              83076
_cod_database_fobs_code 2243978