Syntheses and Quadratic Nonlinear Optical Properties of Salts Containing Benzothiazolium Electron-Acceptor Groups
Coe, Benjamin J.; Harris, James A.; Hall, Jonathan J.; Brunschwig, Bruce S.; Hung, Sheng-Ting; Libaers, Wim; Clays, Koen; Coles, Simon J.; Horton, Peter N.; Light, Mark E.; Hursthouse, Michael B.; Garín, Javier; Orduna, Jesús; Chemistry of Materials 18 (2006) 5907–; doi:10.1021/cm061594t

data_4001594
_publ_section_title
;
 Syntheses and Quadratic Nonlinear Optical Properties of Salts Containing
 Benzothiazolium Electron-Acceptor Groups
;
_journal_issue                   25
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5907
_journal_paper_doi               10.1021/cm061594t
_journal_volume                  18
_journal_year                    2006
_chemical_formula_moiety         'C20 H21 N2 S, C7 H7 O3 S'
_chemical_formula_sum            'C27 H28 N2 O3 S2'
_chemical_formula_weight         492.63
_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                104.12(13)
_cell_angle_beta                 91.96(11)
_cell_angle_gamma                108.19(9)
_cell_formula_units_Z            2
_cell_length_a                   7.630(12)
_cell_length_b                   10.007(15)
_cell_length_c                   16.80(2)
_cell_measurement_reflns_used    4262
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1173(3)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1664
_diffrn_reflns_av_sigmaI/netI    0.2339
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18470
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.9948
_exptl_absorpt_correction_T_min  0.9794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            'Dark Purple'
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Shard
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.2783
_refine_ls_R_factor_gt           0.1514
_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^)+(0.0802P)^2^+4.7783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2528
_refine_ls_wR_factor_ref         0.3016
_reflns_number_gt                2552
_reflns_number_total             5199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm061594tsi20060711_114636.cif
_cod_data_source_block           '[6]OTs'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001594