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_1507588
_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         'C22 H17 B Br2 F3 N S3'
_chemical_formula_sum            'C22 H17 B Br2 F3 N S3'
_chemical_formula_weight         619.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.316(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.8356(17)
_cell_length_b                   14.2421(12)
_cell_length_c                   9.1127(8)
_cell_measurement_reflns_used    17683
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.29
_cell_volume                     2515.1(4)
_computing_cell_refinement       'SAINT (Bruker AXS Inc, 2006)'
_computing_data_collection       'SMART (Bruker AXS Inc, 1998)'
_computing_data_reduction
;
SAINT (Bruker AXS Inc, 2006) & 
CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2006) 
;
_computing_molecular_graphics
'ORTEP-II (Johnson, 1976) & MERCURY (Macrae et al., 2008)'
_computing_publication_material  'SHELX (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            13528
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.505
_exptl_absorpt_correction_T_max  0.6396
_exptl_absorpt_correction_T_min  0.3141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4431
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+1.4673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                2973
_reflns_number_total             4431
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ol3004595_si_002.cif
_cod_data_source_block           wt2248w-shelxl
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1507588