Structural characterization and theoretical calculations of the monohydrate of the 1:2 cocrystal salt formed from acriflavine and 3,5-dinitrobenzoic acid
Marczak, Maria; Biereg, Kinga; Zadykowicz, Beata; Sikorski, Artur; Acta Crystallographica Section C 77 (2021) 116–122; doi:10.1107/S2053229621000681

data_2022324
_publ_section_title
;
 Structural characterization and theoretical calculations of the
 monohydrate of the 1:2 cocrystal salt formed from acriflavine and
 3,5-dinitrobenzoic acid
;
_journal_coeditor_code           EF3011
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              116
_journal_page_last               122
_journal_paper_doi               10.1107/S2053229621000681
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac
'C14 H14 N3 +, C7 H3 N2 O6 -, C7 H4 N2 O6, H2 O'
_chemical_formula_moiety
'C14 H14 N3 +, C7 H3 N2 O6 -, C7 H4 N2 O6, H2 O'
_chemical_formula_sum            'C28 H23 N7 O13'
_chemical_formula_weight         665.53
_chemical_name_common
;
Acriflavinium 3,5-dinitrobenzoate--3,5-dinitrobenzoic acid--water (1/1/1)
;
_chemical_name_systematic
'3,6-Diamino-10-methylacridin-10-ium 3,5-dinitrobenzoate--3,5-dinitrobenzoic acid--water (1/1/1)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 97.362(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.45320(17)
_cell_length_b                   8.26902(19)
_cell_length_c                   23.1876(6)
_cell_measurement_reflns_used    18663
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      3.462
_cell_volume                     1417.29(6)
_computing_cell_refinement
;
CrysAlis RED (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis CCD (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis RED (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976)
;
_computing_publication_material
;
SHELXL2017 (Sheldrick, 2015) , PLATON (Spek, 2020)
and Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.4002
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra Ruby CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18663
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.462
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Rigaku OD, 2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.167
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2143 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         4966
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0454P)^2^+0.5024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                4841
_reflns_number_total             4966
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ef3011sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022324.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2022324
_cod_database_fobs_code          2022324
_shelx_hkl_checksum              45166
_shelx_res_checksum              67064