(10-Ethyl-10<i>H</i>-phenothiazine-3,7-diyl)bis(<i>p</i>-tolylmethanone)
Hemanathan, Karunakaran; Ravivarma, Mahalingam; Satheeshkumar, Chinnadurai; Rajakumar, Perumal; Sakthi Murugesan, K.; IUCrData 1 (2016) x161838–; doi:10.1107/S2414314616018381

data_1544691
_publ_section_title
;
 (10-Ethyl-10<i>H</i>-phenothiazine-3,7-diyl)bis(<i>p</i>-tolylmethanone)
;
_journal_coeditor_code           SU4092
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161838
_journal_paper_doi               10.1107/S2414314616018381
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C30 H25 N O2 S'
_chemical_formula_moiety         'C30 H25 N O2 S'
_chemical_formula_sum            'C30 H25 N O2 S'
_chemical_formula_weight         463.57
_chemical_name_common
;
10-Ethyl-3,7-bis[(4-methylphenyl)carbonyl]phenothiazine
;
_chemical_name_systematic
;
(10-Ethyl-10<i>H</i>-phenothiazine-3,7-diyl)bis(<i>p</i>-tolylmethanone)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 117.5130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.6758(8)
_cell_length_b                   12.9382(5)
_cell_length_c                   21.1306(9)
_cell_measurement_reflns_used    5992
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.17
_cell_volume                     4770.8(3)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f 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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57343
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.9655
_exptl_absorpt_correction_T_min  0.9488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            orange--red
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.587
_refine_ls_extinction_coef       0.0023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0639P)^2^+2.3313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                5992
_reflns_number_total             8414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su4092sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1544691
_cod_database_fobs_code          1544691