Ethidium tetraphenylborate acetonitrile disolvate
Shimazaki, Runa; Sadakiyo, Masaaki; IUCrData 7 (2022) x220951–; doi:10.1107/S2414314622009518

data_1567765
_publ_section_title
;
 Ethidium tetraphenylborate acetonitrile disolvate
;
_journal_coeditor_code           HB4412
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x220951
_journal_paper_doi               10.1107/S2414314622009518
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C21 H20 N3 +, C24 H20 B -, 2C H3 N'
_chemical_formula_moiety         'C21 H20 N3 +, C24 H20 B -, 2(C H3 N)'
_chemical_formula_sum            'C49 H46 B N5'
_chemical_formula_weight         715.72
_chemical_name_common            (C21H20N3)(C24H20B1)(C2H3N1)2
_chemical_name_systematic
;
3,8-Diamino-5-ethyl-6-phenylphenanthridin-5-ium
tetraphenylborate acetonitrile disolvate
;
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                92.202(4)
_cell_angle_beta                 113.379(3)
_cell_angle_gamma                117.604(4)
_cell_formula_units_Z            2
_cell_length_a                   13.5215(13)
_cell_length_b                   13.5537(14)
_cell_length_c                   13.6079(14)
_cell_measurement_reflns_used    5009
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.66
_cell_measurement_theta_min      2.75
_cell_volume                     1951.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2018)'
_computing_data_collection       'APEX4 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg 1999)'
_computing_publication_material  '<i>Yadokari-XG</i> (Kabuto 2009)'
_computing_structure_refinement  '<i>SHELXL2018/3</i> (Sheldrick, 2018)'
_computing_structure_solution    'SIR2019 (Burla 2015)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.761
_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  0.0692
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24904
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         30.953
_diffrn_reflns_theta_min         1.695
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Krause et al., 2015)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         9444
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0555P)^2^+0.6357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                7510
_reflns_number_total             9444
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4412.cif
_cod_data_source_block           I
_cod_original_cell_volume        1951.3(3)
_cod_database_code               1567765
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              5075
_shelx_res_checksum              8050