Piezochromic luminescence behaviors of two new benzothiazole-enamido boron difluoride complexes: intra- and inter-molecular effects induced by hydrostatic compression
Xiaoqing Wang; Qingsong Liu; Hui Yan; Zhipeng Liu; Mingguang Yao; Qingfu Zhang; Shuwen Gong; Weijiang He; Chem.Commun. 51 (2015) 7497–; doi:10.1039/C5cc01902H

data_7117031
_publ_section_title
;
 Piezochromic luminescence behaviors of two new benzothiazole-enamido
 boron difluoride complexes: intra- and inter-molecular effects induced by
 hydrostatic compression
;
_journal_name_full               Chem.Commun.
_journal_page_first              7497
_journal_paper_doi               10.1039/C5cc01902H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C27 H19 B F2 N2 S'
_chemical_formula_weight         452.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2014-05-28 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                95.587(6)
_cell_angle_beta                 95.919(4)
_cell_angle_gamma                96.900(6)
_cell_formula_units_Z            4
_cell_length_a                   10.1096(5)
_cell_length_b                   12.4472(13)
_cell_length_c                   18.3814(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2269.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15241
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.9791
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7977
_refine_ls_number_restraints     2016
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0657P)^2^+0.4176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1832
_reflns_number_gt                4094
_reflns_number_total             7977
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01902h2.cif
_cod_data_source_block           exp_3967
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117031