Stabilization through p-dimethylaminobenzaldehyde of a new NLO-active phase of [E-4-(4-dimethylaminostyryl)-1-methylpyridinium] iodide: synthesis, structural characterization and theoretical investigation of its electronic properties
Nunzi, Francesca; Fantacci, Simona; Cariati, Elena; Tordin, Elisa; Casati, Nicola; Macchi, Piero; Journal of Materials Chemistry 20 (2010) 7652–; doi:10.1039/c0jm00466a

data_7212914
_publ_section_title
;
 Stabilization through p-dimethylaminobenzaldehyde of a new NLO-active
 phase of [E-4-(4-dimethylaminostyryl)-1-methylpyridinium] iodide:
 synthesis, structural characterization and theoretical investigation of
 its electronic properties
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7652
_journal_paper_doi               10.1039/c0jm00466a
_journal_volume                  20
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_formula_sum            'C16 H19 I N2'
_chemical_formula_weight         366.23
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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             2009-05-25T12:58:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.459(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.777(2)
_cell_length_b                   34.912(7)
_cell_length_c                   6.2800(10)
_cell_measurement_temperature    298(2)
_cell_volume                     1924.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.037
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7486
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.57
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         3727
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0996P)^2^+0.8198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                2825
_reflns_number_total             3727
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0jm00466a.txt
_cod_data_source_block           ele65c
_cod_database_code               7212914