Pyridalthiadiazole acceptor-functionalized triarylboranes with multi-responsive optoelectronic characteristics
Yin, Xiaodong; Liu, Kanglei; Ren, Yi; Lalancette, Roger A.; Loo, Yueh-Lin; Jäkle, Frieder; Chem. Sci.  (2017) –; doi:10.1039/C6SC03097A

data_1546275
_publ_section_title
;
 Pyridalthiadiazole acceptor-functionalized triarylboranes with
 multi-responsive optoelectronic characteristics
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C6SC03097A
_journal_year                    2017
_chemical_formula_moiety         'C36 H35 B Br2 N6 S4, 2(C4 H8 O)'
_chemical_formula_sum            'C44 H51 B Br2 N6 O2 S4'
_chemical_formula_weight         994.77
_chemical_name_systematic        BDT2PT
_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'
_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-2014/7
_audit_update_record
;
2016-07-13 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.6710(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0291(1)
_cell_length_b                   35.3591(5)
_cell_length_c                   14.1581(2)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.35
_cell_measurement_theta_min      2.50
_cell_volume                     4479.68(10)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42678
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.188
_diffrn_reflns_theta_min         2.499
_exptl_absorpt_coefficient_mu    4.389
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             2048
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF, hexanes'
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.122
_refine_diff_density_max         2.247
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         7946
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0696P)^2^+15.1600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7137
_reflns_number_total             7946
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc03097a2.cif
_cod_data_source_block           BDT2PT
_cod_original_cell_volume        4479.7(1)
_cod_database_code               1546275
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              32882