A novel gated photochromic reactivity controlled by complexation/dissociation with BF3.
Wu, Yue; Chen, Shangjun; Yang, Yuheng; Zhang, Qiong; Xie, Yongshu; Tian, He; Zhu, Weihong; Chemical communications (Cambridge, England) 48 (2012) 528–530; doi:10.1039/c1cc15824d

data_7112521
_publ_section_title
;
 A novel gated photochromic reactivity controlled by
 complexation/dissociation with BF3.
;
_journal_issue                   4
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              528
_journal_page_last               530
_journal_paper_doi               10.1039/c1cc15824d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C28 H20 N2 O2 S3'
_chemical_formula_weight         512.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.866(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2273(13)
_cell_length_b                   13.0726(12)
_cell_length_c                   14.5059(13)
_cell_measurement_temperature    296(2)
_cell_volume                     2537.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13187
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.9595
_exptl_absorpt_correction_T_min  0.9386
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1182P)^2^+0.4018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                4713
_reflns_number_total             5638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15824d.txt
_cod_data_source_block           p21n
_cod_original_sg_symbol_H-M      p21/n
_cod_database_code               7112521