Acentric nonlinear optical N-benzyl stilbazolium crystals with high environmental stability and enhanced molecular nonlinearity in solid state
Kim, Pil-Joo; Jeong, Jae-Hyeok; Jazbinsek, Mojca; Kwon, Seong-Ji; Yun, Hoseop; Kim, Jong-Taek; Lee, Yoon Sup; Baek, In-Hyung; Rotermund, Fabian; Günter, Peter; Kwon, O-Pil; CrystEngComm 13 (2011) 444–; doi:10.1039/c0ce00456a

data_7205372
_publ_section_title
;
 Acentric nonlinear optical N-benzyl stilbazolium crystals with high
 environmental stability and enhanced molecular nonlinearity in solid
 state
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              444
_journal_paper_doi               10.1039/c0ce00456a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C31 H34 N2 O3 S'
_chemical_formula_weight         514.66
_chemical_name_systematic
;
4-(4-(dimethylamino)styryl)-1-(2,5-dimethylbenzyl)pyridinium
4-methylbenzenesulfonate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2009-12-01 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.3468(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6688(3)
_cell_length_b                   15.1880(6)
_cell_length_c                   11.8332(5)
_cell_measurement_temperature    290(1)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      3.02
_cell_volume                     1351.32(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-axis Rapid S'
_diffrn_measurement_method       \w
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10620
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.02
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(7)
_refine_ls_extinction_coef       0.0097(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4726
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0493P)^2^+0.1019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                3866
_reflns_number_total             4726
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            C0CE00456A.TXT
_cod_data_source_block           P-16
_cod_database_code               7205372