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_7052189
_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 H6 Br2 N2 S2'
_chemical_formula_sum            'C10 H6 Br2 N2 S2'
_chemical_formula_weight         378.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.484(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.5456(2)
_cell_length_b                   26.9807(13)
_cell_length_c                   10.0137(5)
_cell_measurement_reflns_used    10508
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.01
_cell_measurement_theta_min      2.19
_cell_volume                     1217.65(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21672
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         33.03
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.971
_exptl_absorpt_correction_T_max  0.8732
_exptl_absorpt_correction_T_min  0.0602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.92
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         4395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.8675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                3614
_reflns_number_total             4395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704009a.txt
_cod_data_source_block           m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7052189