Ethidium heptafluorobutyrate
Shimazaki, Runa; Sadakiyo, Masaaki; IUCrData 7 (2022) x220884–; doi:10.1107/S2414314622008847

data_1567606
_publ_section_title
;
 Ethidium heptafluorobutyrate
;
_journal_coeditor_code           XU4048
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x220884
_journal_paper_doi               10.1107/S2414314622008847
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac          'C21 H20 N3 + , C4 F7 O2 -'
_chemical_formula_moiety         'C21 H20 N3, C4 F7 O2'
_chemical_formula_sum            'C25 H20 F7 N3 O2'
_chemical_formula_weight         527.44
_chemical_name_common
;
Ethidium heptafluorobutyrate
;
_chemical_name_systematic
;
3,8-Diamino-5-ethyl-6-phenylphenanthridin-5-ium
2,2,3,3,4,4,4-heptafluorobutyrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.474(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.1592(8)
_cell_length_b                   18.9260(14)
_cell_length_c                   20.3097(17)
_cell_measurement_reflns_used    7105
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.21
_cell_volume                     4672.2(6)
_computing_cell_refinement       'SAINT (Bruler, 2021)'
_computing_data_collection       'APEX4 (Bruler, 2021)'
_computing_data_reduction        'SAINT (Bruler, 2021)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  '<i>Yadokari-XG</i> (Kabuto, 2009)'
_computing_structure_refinement  '<i>SHELXL2018/3</i> (Sheldrick, 2015)'
_computing_structure_solution    '<i>SIR2019</i> (Burla 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.860
_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  0.1090
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58553
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         30.622
_diffrn_reflns_theta_min         1.930
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.7112
_exptl_absorpt_correction_T_min  0.6049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Krause et al., 2015)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         12404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0892
_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^)+(0.0532P)^2^+9.0949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2182
_reflns_number_gt                9416
_reflns_number_total             12404
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu4048sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1567606
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.980
_shelx_hkl_checksum              30246
_shelx_res_checksum              30438
_cod_database_fobs_code 1567606