Synthesis, Structure, and Optical Properties of 1,4-Dithiafulvene-Based Nonlinear Optic-phores
Silvia Alías; Raquel Andreu; María Jesús Blesa; Santiago Franco; Javier Garín; Aurora Gragera; Jesús Orduna; Pilar Romero; Belén Villacampa; Magali Allain; Journal of Organic Chemistry 72 (2007) 6440–6446; doi:10.1021/jo070694v

data_4024122
_publ_contact_author_address
;
Departamento de Quimica Organica-ICMA
Universidad de Zaragoza-CSIC
E-50009 Zaragoza
SPAIN
;
_publ_contact_author_email       jgarin@unizar.es
_publ_contact_author_fax         34-976-761194
_publ_contact_author_name        'Javier Garin'
_publ_contact_author_phone       34-976-761194
_publ_section_title
;
 Synthesis, Structure, and Optical Properties of
 1,4-Dithiafulvene-Based Nonlinear Optic-phores
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6440
_journal_page_last               6446
_journal_paper_doi               10.1021/jo070694v
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C15 H7 N3 S2'
_chemical_formula_sum            'C15 H7 N3 S2'
_chemical_formula_weight         293.36
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-03-01T10:13:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.71(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.332(2)
_cell_length_b                   6.8830(10)
_cell_length_c                   10.983(2)
_cell_measurement_reflns_used    2658
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.05
_cell_volume                     697.7(2)
_computing_cell_refinement       'SELECT,CELL, STOE IPDS'
_computing_data_collection       'EXPOSE, STOE IPDS'
_computing_data_reduction        'INTEGRATE, STOE IPDS'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Direct methods (Sir92,Altomare et al.,1993)'
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Oscillation Phi Incr 2.0 deg'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5347
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  1.1585
_exptl_absorpt_correction_T_min  0.8291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.88
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.88
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                921
_reflns_number_total             1436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo070694vsi20070404_061248.cif
_cod_data_source_block           msz6
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4024122