Synthesis and second order nonlinear optical properties of new chromophores containing 1,3,4-oxadiazole and thiophene rings
Carella, Antonio; Castaldo, Anna; Centore, Roberto; Fort, Alain; Sirigu, Augusto; Tuzi, Angela; Journal of the Chemical Society, Perkin Transactions 2  (2002) 1791–; doi:10.1039/b207230k

data_7205039
_publ_section_title
;
 Synthesis and second order nonlinear optical properties of new
 chromophores containing 1,3,4-oxadiazole and thiophene rings
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1791
_journal_paper_doi               10.1039/b207230k
_journal_year                    2002
_chemical_formula_moiety         'C28 H26 N6 O7'
_chemical_formula_sum            'C28 H26 N6 O7'
_chemical_formula_weight         558.55
_chemical_name_systematic
; 
2-{4-[4-(N,N-diacetyloxyamino)phenylazo]phenyl}-
5-(4-nitrophenyl)-[1,3,4]-oxadiazole
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   7.171(3)
_cell_length_b                   11.543(2)
_cell_length_c                   65.146(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.91
_cell_measurement_theta_min      17.95
_cell_volume                     5392(3)
_computing_cell_refinement       'CELLFIT (R. Centore, 2002)'
_computing_data_collection       'CAD4 Software (Nonius, 1996)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.866
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type
;
Nonius CAD4 goniometer
;
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1765
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3978
_diffrn_reflns_theta_full        59.88
_diffrn_reflns_theta_max         59.88
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3978
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.2809
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.1420P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2893
_reflns_number_gt                1362
_reflns_number_total             3978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207230k.txt
_cod_data_source_block           chromophore1
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7205039