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_7117032
_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_moiety         'C66 H66 B2 F4 N8 O S2'
_chemical_formula_sum            'C66 H66 B2 F4 N8 O S2'
_chemical_formula_weight         1149.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                90.00
_cell_angle_beta                 112.788(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   29.997(3)
_cell_length_b                   8.4716(9)
_cell_length_c                   12.7084(11)
_cell_measurement_reflns_used    1191
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.781
_cell_measurement_theta_min      2.515
_cell_volume                     2977.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7583
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.9599
_exptl_absorpt_correction_T_min  0.9345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neddle
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.58(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5112
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                2528
_reflns_number_total             5112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01902h2.cif
_cod_data_source_block           140505i
_cod_original_sg_symbol_Hall     'C 2Y'
_cod_original_sg_symbol_H-M      'C2   '
_cod_database_code               7117032