Explorations of a Series of Second Order Nonlinear Optical Materials Based on Monovalent Metal Gold(III) Iodates
Chao Huang; Chun-Li Hu; Xiang Xu; Bing-Ping Yang; Jiang-Gao Mao; Inorganic Chemistry 52 (2013) 11551–11562; doi:10.1021/ic401891f

data_4336344
_publ_section_title
;
 Explorations of a Series of Second Order Nonlinear Optical Materials
 Based on Monovalent Metal Gold(III) Iodates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11551
_journal_page_last               11562
_journal_paper_doi               10.1021/ic401891f
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Au Cs I4 O12'
_chemical_formula_weight         1029.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.991(4)
_cell_angle_beta                 72.539(5)
_cell_angle_gamma                85.431(4)
_cell_formula_units_Z            2
_cell_length_a                   7.7104(4)
_cell_length_b                   7.8890(4)
_cell_length_c                   10.8936(6)
_cell_measurement_temperature    293(2)
_cell_volume                     613.28(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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    0.0412
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5057
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    25.042
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.575
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.1314
_exptl_crystal_size_mid          0.1150
_exptl_crystal_size_min          0.0687
_refine_diff_density_max         1.597
_refine_diff_density_min         -1.968
_refine_diff_density_rms         0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                2465
_reflns_number_total             2629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401891f_si_002_5.cif
_cod_data_source_block           beta_CsAu(IO3)4
_cod_database_code               4336344