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_7229711
_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_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C37.25 H29.5 Cl0.5 F6 N3 S Sb'
_chemical_formula_sum            'C37.25 H29.5 Cl0.5 F6 N3 S Sb'
_chemical_formula_weight         804.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 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                 108.862(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   18.0621(12)
_cell_length_b                   21.7543(11)
_cell_length_c                   18.1682(13)
_cell_measurement_reflns_used    16766
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      4.02
_cell_volume                     6755.4(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0455
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69130
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         4.019
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3228.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         4.880
_refine_diff_density_min         -2.840
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  13921 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.466(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1860
_refine_ls_number_reflns         29250
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.001
_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         0.1491
_reflns_number_gt                24672
_reflns_number_total             29250
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7ra12600j2.cif
_cod_data_source_block           1d_PTZ_DPA2_SbF6
_cod_database_code               7229711