Investigation on the growth, structural, HOMO-LUMO and optical studies of 1-Ethyl -2-[2-(4-hydroxy-phenyl)-vinyl]-pyridinium iodide (HSPI) - A new stilbazolium derivative for third-order NLO applications
Nivetha, K.; Kalainathan, S.; Yamada, Manabu; Kondo, Yoshihiko; Hamada, Fumio; RSC Adv.  (2016) –; doi:10.1039/C6RA02544G

data_7224769
_publ_section_title
;
 Investigation on the growth, structural, HOMO-LUMO and optical studies of
 1-Ethyl -2-[2-(4-hydroxy-phenyl)-vinyl]-pyridinium iodide (HSPI) - A new
 stilbazolium derivative for third-order NLO applications
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA02544G
_journal_year                    2016
_chemical_formula_moiety         'C15 H16 I N O'
_chemical_formula_sum            'C15 H16 I N O'
_chemical_formula_weight         353.20
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-08-18 deposited with the CCDC.
2016-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.524(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   13.4644(13)
_cell_length_b                   15.4909(13)
_cell_length_c                   14.8626(13)
_cell_measurement_reflns_used    9176
_cell_measurement_temperature    110
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.01
_cell_volume                     2903.2(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13451
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.196
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.410
_refine_diff_density_min         -1.950
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     171
_refine_ls_number_reflns         3313
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0481P)^2^+8.5863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                2619
_reflns_number_total             3313
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6ra02544g1.cif
_cod_data_source_block           20150721HBSI
_cod_database_code               7224769