Synthesis, crystal structures, and solid state quadratic nonlinear optical properties of a series of stilbazolium cations combined with gold cyanide counter-ion
Lacroix, Pascal G.; Munoz, M. Carmen; Gaspar, Ana Belén; Real, José Antonio; Bonhommeau, Sébastien; Rodriguez, Vincent; Nakatani, Keitaro; Journal of Materials Chemistry 21 (2011) 15940–; doi:10.1039/c1jm12105g

data_7206585
_publ_section_title
;
 Synthesis, crystal structures, and solid state quadratic nonlinear
 optical properties of a series of stilbazolium cations combined with
 gold cyanide counter-ion
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              15940
_journal_paper_doi               10.1039/c1jm12105g
_journal_volume                  21
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_sum            'C21 H23 Au N4 O'
_chemical_formula_weight         544.40
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.806(2)
_cell_angle_beta                 83.545(2)
_cell_angle_gamma                77.497(3)
_cell_formula_units_Z            1
_cell_length_a                   6.6150(3)
_cell_length_b                   7.6610(3)
_cell_length_c                   10.2670(6)
_cell_measurement_temperature    293(2)
_cell_volume                     502.87(4)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       COLLECT
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3270
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    7.331
_exptl_absorpt_correction_T_max  0.9303
_exptl_absorpt_correction_T_min  0.8672
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Empirical absorption correction:XABS2'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.023(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3270
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+0.5090P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                3104
_reflns_number_total             3270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm12105g.txt
_cod_data_source_block           MPSHAu(CN)2
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7206585