Syntheses, crystal structures, optical limiting properties, and DFT calculations of three thiophene-2-aldazine Schiff base derivatives
Ghazzali, Mohamed; Langer, Vratislav; Lopes, Cesar; Eriksson, Anders; Öhrström, Lars; New Journal of Chemistry 31 (2007) 1777–; doi:10.1039/b704009a

data_7052188
_publ_section_title
;
 Syntheses, crystal structures, optical limiting properties, and DFT
 calculations of three thiophene-2-aldazine Schiff base derivatives
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1777
_journal_paper_doi               10.1039/b704009a
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C10 H8 N2 S2'
_chemical_formula_sum            'C10 H8 N2 S2'
_chemical_formula_weight         220.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 100.871(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6504(7)
_cell_length_b                   11.4015(8)
_cell_length_c                   9.6510(7)
_cell_measurement_reflns_used    9494
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.04
_cell_measurement_theta_min      2.74
_cell_volume                     1042.83(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18997
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         33.04
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.9287
_exptl_absorpt_correction_T_min  0.8798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0653P)^2^+0.0730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                3354
_reflns_number_total             3775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704009a.txt
_cod_data_source_block           gg
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7052188