10-(1,2,2-Trichlorovinyl)-10<i>H</i>-phenothiazine 5,5-dioxide
Tabata, Hideyuki; Okuno, Tsunehisa; Acta Crystallographica Section E 68 (2012) o2519–; doi:10.1107/S160053681203245X

data_2235788
_publ_section_title
;
 10-(1,2,2-Trichlorovinyl)-10<i>H</i>-phenothiazine 5,5-dioxide
;
_journal_coeditor_code           FF2076
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2519
_journal_paper_doi               10.1107/S160053681203245X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H8 Cl3 N O2 S'
_chemical_formula_moiety         'C14 H8 Cl3 N O2 S'
_chemical_formula_sum            'C14 H8 Cl3 N O2 S'
_chemical_formula_weight         360.64
_chemical_name_systematic
;
10-(1,2,2-Trichlorovinyl)-10<i>H</i>-phenothiazine 5,5-dioxide
;
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.028(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   7.703(3)
_cell_length_b                   12.766(5)
_cell_length_c                   14.884(6)
_cell_measurement_reflns_used    4473
_cell_measurement_temperature    93
_cell_measurement_theta_max      31.12
_cell_measurement_theta_min      2.10
_cell_volume                     1461.6(10)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0402
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11979
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Rigaku, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0468P)^2^+0.4630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                2660
_reflns_number_total             3350
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ff2076.cif
_cod_data_source_block           I
_cod_original_cell_volume        1461.7(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2235788
_cod_database_fobs_code          2235788