Phenothiazinophanes: synthesis, structure, and intramolecular electronic communication.
Memminger, Karin; Oeser, Thomas; Müller, Thomas J J; Organic letters 10 (2008) 2797–2800; doi:10.1021/ol800920d

data_1504724
_publ_section_title
;
 Phenothiazinophanes: synthesis, structure, and intramolecular electronic
 communication.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              2797
_journal_page_last               2800
_journal_paper_doi               10.1021/ol800920d
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C40 H42 N2 S2'
_chemical_formula_weight         614.88
_chemical_name_systematic
; 
 1(10),4(10)-Di-n-hexyl-1,4(3,7)-diphenothiazinacyclophan-2,5-diene 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 97.151(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   10.0925(9)
_cell_length_b                   13.932(1)
_cell_length_c                   11.781(1)
_cell_measurement_reflns_used    4842
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.27
_cell_volume                     1643.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16623
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_correction_T_min  0.9266
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+0.8039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                3329
_reflns_number_total             4038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol800920d-file004.cif
_cod_data_source_block           km3
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1504724