Ethidium benzoate methanol monosolvate
Shimazaki, Runa; Sadakiyo, Masaaki; IUCrData 9 (2024) x240302–; doi:10.1107/S241431462400302X

data_1571470
_publ_section_title
;
 Ethidium benzoate methanol monosolvate
;
_journal_coeditor_code           TK4103
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x240302
_journal_paper_doi               10.1107/S241431462400302X
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C21 H20 N3 +, C7 H5 O2 -, C H4 O'
_chemical_formula_moiety         'C21 H20 N3 +, C7 H5 O2 -, C H4 O'
_chemical_formula_sum            'C29 H29 N3 O3'
_chemical_formula_weight         467.55
_chemical_name_common
;
Ethidium benzoate methanol monosolvate
;
_chemical_name_systematic
;
8-Amino-5-ethyl-6-phenylphenanthridin-5-ium benzoate methanol monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.4952(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.0407(6)
_cell_length_b                   12.4642(3)
_cell_length_c                   18.0706(5)
_cell_measurement_reflns_used    6092
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.58
_cell_measurement_theta_min      2.80
_cell_volume                     4734.7(2)
_computing_cell_refinement
;
SAINT (Bruker, 2021)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2021)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2014)
;
_computing_publication_material
;
<i>Yadokari-XG</i> (Kabuto <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR-2019 (Burla <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker PHOTON II CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29963
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.198
_diffrn_reflns_theta_min         1.937
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0683P)^2^+4.3384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                4736
_reflns_number_total             6087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4103.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1571470
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.991
_shelx_hkl_checksum              50809
_shelx_res_checksum              49097