Morphological tuning via structural modulations in AIE luminogens with the minimum number of possible variables and their use in live cell imaging
Roop Shikha Singh; Rakesh Kumar Gupta; Rajendra Prasad Paitandi; Mrigendra Dubey; Gunjan Sharma; Biplob Koch; Daya Shankar Pandey; Chem.Commun. 51 (2015) 9125–; doi:10.1039/C5cc02488A

data_7117193
_publ_section_title
;
 Morphological tuning via structural modulations in AIE luminogens with
 the minimum number of possible variables and their use in live cell
 imaging
;
_journal_name_full               Chem.Commun.
_journal_page_first              9125
_journal_paper_doi               10.1039/C5cc02488A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C19 H14 B F2 N3 S'
_chemical_formula_sum            'C19 H14 B F2 N3 S'
_chemical_formula_weight         365.20
_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
_audit_update_record
;
2014-12-17 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.458(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4997(9)
_cell_length_b                   13.9995(7)
_cell_length_c                   10.1052(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1777.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4211
_diffrn_reflns_theta_full        66.38
_diffrn_reflns_theta_max         66.38
_diffrn_reflns_theta_min         3.52
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.855
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 - Bruker AXS area detector scaling and absorption correction  
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+0.3134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                2327
_reflns_number_total             3125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc02488a2.cif
_cod_data_source_block           dsrs-62_r
_cod_original_cell_volume        1777.40(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7117193