Trend breaking substitution pattern of phenothiazine with acceptors as a rational design platform for blue emitters
Sunil Kumar; Meenu Singh; Jwo-Huei Jou; Subrata Ghosh; Journal of Materials Chemistry C 4 (2016) 6769–6777; doi:10.1039/C6TC01367H

data_7234896
_publ_section_title
;
 Trend breaking substitution pattern of phenothiazine with acceptors as a
 rational design platform for blue emitters
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6769
_journal_page_last               6777
_journal_paper_doi               10.1039/C6TC01367H
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C38 H26 N6 O2 S, 2(H2 O), C4 H8 O'
_chemical_formula_sum            'C42 H38 N6 O5 S'
_chemical_formula_weight         738.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.784(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3280(9)
_cell_length_b                   15.8222(8)
_cell_length_c                   16.5190(10)
_cell_measurement_reflns_used    3611
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5470
_cell_measurement_theta_min      2.3330
_cell_volume                     3736.7(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9987
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9847
_diffrn_measured_fraction_theta_max 0.9847
_diffrn_measurement_details
;
  1 omega   -9.00  102.00   1.0000  242.3200
omega____ theta____ kappa____ phi______ frames
    -       26.9215   57.0000 -120.0000 111

  2 omega  -15.00   97.00   1.0000  242.3200
omega____ theta____ kappa____ phi______ frames
    -       26.9215   37.0000   30.0000 112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0115581000
_diffrn_orient_matrix_UB_12      -0.0357377000
_diffrn_orient_matrix_UB_13      0.0245774000
_diffrn_orient_matrix_UB_21      0.0482193000
_diffrn_orient_matrix_UB_22      0.0087635000
_diffrn_orient_matrix_UB_23      -0.0026089000
_diffrn_orient_matrix_UB_31      -0.0003442000
_diffrn_orient_matrix_UB_32      0.0256074000
_diffrn_orient_matrix_UB_33      0.0352626000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12742
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         1.78
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.2914
_exptl_crystal_size_mid          0.2198
_exptl_crystal_size_min          0.1218
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         8080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          4.291
_refine_ls_shift/su_mean         0.092
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1329P)^2^+2.9010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2836
_reflns_number_gt                4904
_reflns_number_total             8080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-6769.cif
_cod_data_source_block           tw_tz_rt_mo
_cod_database_code               7234896