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_1507025
_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 H27 F6 N3 P S3 '
_chemical_formula_sum            'C42 H27 F6 N3 P S3'
_chemical_formula_weight         814.84
_chemical_melting_point          257
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.647(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.60(3)
_cell_length_b                   9.129(8)
_cell_length_c                   15.39(1)
_cell_measurement_reflns_used    2763
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3865(6)
_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 0.9843
_diffrn_measured_fraction_theta_max 0.9843
_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  0.059
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15203
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1668.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.54
_refine_diff_density_min         -0.76
_refine_ls_extinction_coef       69.3(59)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     562
_refine_ls_number_reflns         4515
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0020Fo^2^ + 1.0000\s^2^(Fo) + 0.1000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2340
_reflns_number_gt                1788
_reflns_number_total             4636
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol048698zsi20040708_014335.cif
_cod_data_source_block           '__PhenothiazineTrimerCation-PF6_113K'
_cod_original_cell_volume        3864.7(59)
_cod_original_formula_sum        'C42 H27 F6 N3 P S3 '
_cod_database_code               1507025