Crystal structure of 6,9-diamino-2-ethoxyacridinium 3,5-dinitrobenozate — dimethylsulfoxide — water (1/1/1), C24H27N5O9S
Mirocki, Artur; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 639–641; doi:10.1515/ncrs-2022-0174

data_8107175
_publ_section_title
;
 Crystal structure of 6,9-diamino-2-ethoxyacridinium 3,5-dinitrobenozate
 --- dimethylsulfoxide --- water (1/1/1), C24H27N5O9S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              639
_journal_page_last               641
_journal_paper_doi               10.1515/ncrs-2022-0174
_journal_volume                  237
_journal_year                    2022
_chemical_formula_sum            'C24 H27 N5 O9 S'
_chemical_formula_weight         561.56
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                87.224(4)
_cell_angle_beta                 83.678(4)
_cell_angle_gamma                85.414(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5749(4)
_cell_length_b                   10.0368(5)
_cell_length_c                   17.9111(10)
_cell_measurement_reflns_used    18840
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.004
_cell_measurement_theta_min      3.436
_cell_volume                     1348.05(12)
_computing_cell_refinement       'CrysAlis RED,Version 1.171.36.24 [1]'
_computing_data_collection       'CrysAlis CCD,Version 1.171.36.24 [1]'
_computing_data_reduction        'CrysAlis RED,Version 1.171.36.24 [1]'
_computing_molecular_graphics    'ORTEPII [4]'
_computing_publication_material  'SHELXL-2017/1 [3]'
_computing_structure_refinement  'SHELXL-2017/1 [3]'
_computing_structure_solution    'SHELXT 2014/5 [2]'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.4002
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Ruby CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18840
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.004
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_min         3.436
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Version 1.171.36.24 [1], 
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       needle
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         4726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0648P)^2^+0.4427P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3319
_reflns_number_total             4726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0174_suppl.cif
_cod_data_source_block           7610
_cod_original_cell_volume        1348.04(12)
_cod_database_code               8107175
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              7252
_shelx_hkl_checksum              7957