Stereoelectronic control of oxidation potentials of 3,7-bis(diarylamino)phenothiazines
Karimata, Ayumu; Suzuki, Shuichi; Kozaki, Masatoshi; Okada, Keiji; RSC Advances 7 (2017) 56144–; doi:10.1039/C7RA12600J

data_7229721
_publ_section_title
;
 Stereoelectronic control of oxidation potentials of
 3,7-bis(diarylamino)phenothiazines
;
_journal_issue                   88
_journal_name_full               'RSC Advances'
_journal_page_first              56144
_journal_paper_doi               10.1039/C7RA12600J
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C44 H33 F6 N3 S3 Sb'
_chemical_formula_sum            'C44 H33 F6 N3 S3 Sb'
_chemical_formula_weight         935.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2017-09-01 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.079(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.920(6)
_cell_length_b                   8.445(3)
_cell_length_c                   26.392(9)
_cell_measurement_reflns_used    10631
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      4.05
_cell_volume                     3993(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            39213
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1884.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
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_refine_diff_density_max         1.420
_refine_diff_density_min         -0.897
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                8154
_reflns_number_total             9025
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7ra12600j2.cif
_cod_data_source_block           1e_PTZ_PTZ2_SbF6
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_cod_database_code               7229721