Remarkable structure deformation in phenothiazine trimer radical cation.
Okamoto, Toshihiro; Kuratsu, Masato; Kozaki, Masatoshi; Hirotsu, Ken; Ichimura, Akio; Matsushita, Toshio; Okada, Keiji; Organic letters 6 (2004) 3493–3496; doi:10.1021/ol048698z

data_1507024
_publ_section_title
;
 Remarkable structure deformation in phenothiazine trimer radical cation.
;
_journal_issue                   20
_journal_name_full               'Organic letters'
_journal_page_first              3493
_journal_page_last               3496
_journal_paper_doi               10.1021/ol048698z
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         'C42 H29 Cl2 N3 S3 '
_chemical_formula_sum            'C42 H29 Cl2 N3 S3'
_chemical_formula_weight         742.80
_chemical_melting_point          277
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.115(12)
_cell_angle_beta                 82.148(12)
_cell_angle_gamma                62.851(8)
_cell_formula_units_Z            2
_cell_length_a                   10.713(1)
_cell_length_b                   12.332(2)
_cell_length_c                   15.377(3)
_cell_measurement_reflns_used    6617
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1784.3(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9369
_diffrn_measured_fraction_theta_max 0.9369
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17451
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             768.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.38
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7428
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s^2^(Fo) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                5627
_reflns_number_total             7649
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol048698zsi20040708_014241.cif
_cod_data_source_block           '__PhenothiazineTrimer_neutral'
_cod_original_cell_volume        1784.2(4)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C42 H29 Cl2 N3 S3 '
_cod_database_code               1507024