Photochromic Thienylpyridine-Bis(alkynyl)borane Complexes: Toward Readily Tunable Fluorescence Dyes and Photoswitchable Materials.
Wong, Hok-Lai; Wong, Wing-Tak; Yam, Vivian Wing-Wah; Organic letters 14 (2012) 1862–1865; doi:10.1021/ol3004595

data_1507589
_publ_section_title
;
 Photochromic Thienylpyridine-Bis(alkynyl)borane Complexes: Toward Readily
 Tunable Fluorescence Dyes and Photoswitchable Materials.
;
_journal_issue                   7
_journal_name_full               'Organic letters'
_journal_page_first              1862
_journal_page_last               1865
_journal_paper_doi               10.1021/ol3004595
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C38 H30 B N S3, C H2 Cl2'
_chemical_formula_sum            'C39 H32 B Cl2 N S3'
_chemical_formula_weight         692.55
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.669(2)
_cell_angle_beta                 70.920(3)
_cell_angle_gamma                69.477(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8322(5)
_cell_length_b                   13.0547(6)
_cell_length_c                   14.3274(7)
_cell_measurement_reflns_used    37022
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.54
_cell_volume                     1908.15(16)
_computing_cell_refinement       'SAINT v7.68A (Bruker AXS Inc, 2007)'
_computing_data_collection       'APEX (Bruker AXS Inc, 2007)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2006)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       \w
_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  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37022
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.8994
_exptl_absorpt_correction_T_min  0.8233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.430
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6599
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1756P)^2^+3.6057P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2764
_refine_ls_wR_factor_ref         0.3118
_reflns_number_gt                4164
_reflns_number_total             6599
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ol3004595_si_003.cif
_cod_data_source_block           YAM-MetpbCPh-shelxl
_cod_original_cell_volume        1908.15(15)
_cod_database_code               1507589