Molecular Engineering of Benzothiazolium Salts with Large Quadratic Hyperpolarizabilities: Can Auxiliary Electron-Withdrawing Groups Enhance Nonlinear Optical Responses?
Hrobárik, Peter; Sigmundová, Ivica; Zahradník, Pavol; Kasák, Peter; Arion, Vladimir; Franz, Edith; Clays, Koen; The Journal of Physical Chemistry C 114 (2010) 22289–; doi:10.1021/jp108623d

data_1502738
_publ_section_title
;
 Molecular Engineering of Benzothiazolium Salts with Large Quadratic
 Hyperpolarizabilities: Can Auxiliary Electron-Withdrawing Groups Enhance
 Nonlinear Optical Responses?
;
_journal_issue                   50
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              22289
_journal_paper_doi               10.1021/jp108623d
_journal_volume                  114
_journal_year                    2010
_chemical_formula_moiety         'C18 H18 N3 O2 S, C3 H6 O, F6 P'
_chemical_formula_sum            'C21 H24 F6 N3 O3 P S'
_chemical_formula_weight         543.46
_chemical_name_systematic
; 
2-{(E)-2-[4-(dimethylamino)phenyl]vinyl}-3-methyl-6-nitrobenzothiazol-3-ium
hexafluorophosphate 
;
_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
_cell_angle_alpha                73.341(2)
_cell_angle_beta                 67.1790(10)
_cell_angle_gamma                76.8330(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4565(2)
_cell_length_b                   11.8283(3)
_cell_length_c                   11.8421(3)
_cell_measurement_reflns_used    2237
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.16
_cell_measurement_theta_min      2.38
_cell_volume                     1159.42(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36631
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.9719
_exptl_absorpt_correction_T_min  0.9343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0423P)^2^+0.3126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                4560
_reflns_number_total             5599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp108623d_si_002.cif
_cod_data_source_block           PEKA001
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1502738