A fluorescent dithiadiazolyl radical: structure and optical properties of phenanthrenyl dithiadiazolyl in solution and polymer composites
Beldjoudi, Yassine; Osorio-Román, Igor; Nascimento, Mitchell A.; Rawson, Jeremy M.; Journal of Materials Chemistry C 5 (2017) 2794–; doi:10.1039/C6TC05576A

data_7236479
_publ_section_title
;
 A fluorescent dithiadiazolyl radical: structure and optical properties of
 phenanthrenyl dithiadiazolyl in solution and polymer composites
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2794
_journal_paper_doi               10.1039/C6TC05576A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C15 H9 N2 S2'
_chemical_formula_sum            'C15 H9 N2 S2'
_chemical_formula_weight         281.36
_chemical_name_common            9-phenanthrenyl-1,2,3,5-dithiadiazolyl
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_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
_audit_block_doi                 10.5517/ccdc.csd.cc1kg9p0
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-12-21 deposited with the CCDC.
2017-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.446(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.5618(9)
_cell_length_b                   9.5721(11)
_cell_length_c                   32.633(4)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      3.02
_cell_volume                     2359.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker AEX-II with Photon CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            16469
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.531
_diffrn_reflns_theta_min         3.020
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_preparation       Fluorescent
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+6.7195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3776
_reflns_number_total             4777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6tc05576a2.cif
_cod_data_source_block           YB15
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7236479
_publcif_datablock.id            {32c84bb9-3e45-4000-9eaa-9d102b25857e}
_shelx_estimated_absorpt_t_min   0.859
_shelx_estimated_absorpt_t_max   0.979
_shelxl_version_number           2013-3
_shelx_res_checksum              28195
_shelx_hkl_checksum              24099