Influence of pi-stacking on the resonant enhancement of the second-order nonlinear optical response of dipolar chromophores.
Zhang, Wei; Cozzolino, Anthony F.; Mahmoudkhani, Amir H.; Tulumello, Mark; Mansour, Sarah; Vargas-Baca, Ignacio; The journal of physical chemistry. B 109 (2005) 18378–18384; doi:10.1021/jp053142u

data_1506408
_publ_section_title
;
 Influence of pi-stacking on the resonant enhancement of the second-order
 nonlinear optical response of dipolar chromophores.
;
_journal_issue                   39
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              18378
_journal_page_last               18384
_journal_paper_doi               10.1021/jp053142u
_journal_volume                  109
_journal_year                    2005
_chemical_formula_moiety         'C10 H14 N2 O2 S'
_chemical_formula_sum            'C10 H14 N2 O2 S'
_chemical_formula_weight         226.29
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.370(9)
_cell_length_b                   31.908(11)
_cell_length_c                   5.941(2)
_cell_measurement_reflns_used    2225
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.10
_cell_volume                     4620(3)
_computing_cell_refinement       'SAINT (Siemens, 1998)'
_computing_data_collection       'SMART (Siemens, 1998)'
_computing_data_reduction        'SAINT & SADABS'
_computing_structure_refinement  'SHELXTL (Bruker, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4 upgraded with SMART CCD Detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Siemens rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10219
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelipide
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2225
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.035
_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^)+(0.0528P)^2^+0.0253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.079
_refine_ls_wR_factor_ref         0.086
_reflns_number_gt                1829
_reflns_number_total             2225
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jp053142usi20050610_042300.cif
_cod_data_source_block           NSA1
_cod_database_code               1506408