Luminescent, Redox-Active Diphenothiazine Dumbbells Expanded by Conjugated Arenes and Heteroarenes
Martina Hauck; Raluca Turdean; Karin Memminger; Jan Schönhaber; Frank Rominger; T. J. J. Müller; Journal of Organic Chemistry 75 (2010) 8591–8603; doi:10.1021/jo101997t

data_4025913
_publ_contact_author_address
;
        Institut f\"ur Makromolekulare Chemie und Organische Chemie
        Heinrich-Heine-Universit\"at D\"usseldorf
        Universit\"atsstrasse 1
        D-40225 D\"usseldorf
        Germany
;
_publ_contact_author_email       ThomasJJ.Mueller@uni-duesseldorf.de
_publ_contact_author_fax         '+49 211 - 8114324'
_publ_contact_author_name        'M\"uller, Thomas J.J.'
_publ_contact_author_phone       '+49 211 - 8112298'
_publ_section_title
;
 Luminescent, Redox-Active Diphenothiazine Dumbbells Expanded by
 Conjugated Arenes and Heteroarenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8591
_journal_page_last               8603
_journal_paper_doi               10.1021/jo101997t
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C44 H44 N2 S4'
_chemical_formula_weight         729.05
_chemical_name_common            'in paper 2n'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.174(6)
_cell_angle_beta                 63.147(8)
_cell_angle_gamma                83.720(6)
_cell_formula_units_Z            1
_cell_length_a                   9.923(2)
_cell_length_b                   14.160(3)
_cell_length_c                   7.3443(11)
_cell_measurement_reflns_used    182
_cell_measurement_temperature    200(2)
_cell_volume                     915.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1209
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8845
_diffrn_reflns_theta_full        20.93
_diffrn_reflns_theta_max         20.93
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.295
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.8911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         8847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+11.6845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                5679
_reflns_number_total             8847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo101997t_si_002.cif
_cod_data_source_block           km4
_cod_original_cell_volume        915.2(3)
_cod_database_code               4025913