2-Methyl-3-(10<i>H</i>-phenothiazin-10-yl)buta-1,3-diene-1,1,4,4-tetracarbonitrile
Okuno, Tsunehisa; Iwahashi, Hirokazu; Acta Crystallographica Section E 69 (2013) o665–; doi:10.1107/S1600536813008799

data_2238017
_publ_section_title
;
 2-Methyl-3-(10<i>H</i>-phenothiazin-10-yl)buta-1,3-diene-1,1,4,4-tetracarbonitrile
;
_journal_coeditor_code           SJ5308
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o665
_journal_paper_doi               10.1107/S1600536813008799
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H11 N5 S'
_chemical_formula_moiety         'C21 H11 N5 S'
_chemical_formula_sum            'C21 H11 N5 S'
_chemical_formula_weight         365.41
_chemical_name_systematic
2-Methyl-3-(10<i>H</i>-phenothiazin-10-yl)buta-1,3-diene-1,1,4,4-tetracarbonitrile
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.316(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.217(3)
_cell_length_b                   7.848(3)
_cell_length_c                   11.369(3)
_cell_measurement_reflns_used    3683
_cell_measurement_temperature    93
_cell_measurement_theta_max      30.74
_cell_measurement_theta_min      1.81
_cell_volume                     904.2(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 28.445
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0222
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7524
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             376.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.250
_refine_ls_abs_structure_details 'Flack (1983), 1526 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3753
_refine_ls_number_restraints     1
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.1327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                3494
_reflns_number_total             3753
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            sj5308.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2238017
_cod_database_fobs_code          2238017