#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:04:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179466 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/63/4336340.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4336340
loop_
_publ_author_name
'Chao Huang'
'Chun-Li Hu'
'Xiang Xu'
'Bing-Ping Yang'
'Jiang-Gao Mao'
_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 I4 Na O12'
_chemical_formula_weight         919.56
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.837(8)
_cell_angle_beta                 95.241(8)
_cell_angle_gamma                110.269(8)
_cell_formula_units_Z            1
_cell_length_a                   5.4792(5)
_cell_length_b                   7.0445(5)
_cell_length_c                   8.1951(9)
_cell_measurement_temperature    293(2)
_cell_volume                     279.34(5)
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1890
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    24.316
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.466
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.2740
_exptl_crystal_size_mid          0.0749
_exptl_crystal_size_min          0.0558
_refine_diff_density_max         3.236
_refine_diff_density_min         -2.544
_refine_diff_density_rms         0.377
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.352(9)
_refine_ls_extinction_coef       0.0135(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1551
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0270
_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/[σ²(Fo²)+(0.0477P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                1543
_reflns_number_total             1551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401891f_si_002_1.cif
_cod_data_source_block           alpha_NaAu(IO3)4
_cod_original_cell_volume        279.34(4)
_cod_database_code               4336340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Na1 Na -0.3124(18) 0.1142(15) 1.1757(13) 0.0329(18) Uani 1 1 d .
Au1 Au 0.91377(9) 0.12166(8) 0.64227(7) 0.01106(18) Uani 1 1 d .
I1 I 1.32327(17) 0.46232(15) 1.02325(13) 0.0117(2) Uani 1 1 d .
I2 I 1.01839(17) -0.18004(14) 0.86859(13) 0.0124(2) Uani 1 1 d .
I3 I 1.01801(17) -0.24322(14) 0.33870(13) 0.0115(2) Uani 1 1 d .
I4 I 1.39840(17) 0.42293(14) 0.50895(13) 0.0128(2) Uani 1 1 d .
O1 O 1.336(2) 0.7307(17) 1.0573(17) 0.019(3) Uani 1 1 d .
O2 O 1.173(2) 0.420(2) 1.2048(17) 0.023(3) Uani 1 1 d .
O3 O 0.996(2) 0.3420(18) 0.8719(17) 0.017(2) Uani 1 1 d U
O4 O 0.868(2) -0.1637(18) 1.0556(16) 0.018(2) Uani 1 1 d U
O5 O 1.297(2) 0.076(2) 0.9384(18) 0.023(3) Uani 1 1 d .
O6 O 0.775(2) -0.1051(18) 0.7453(15) 0.017(3) Uani 1 1 d .
O7 O 0.803(2) -0.0902(19) 0.4053(16) 0.018(2) Uani 1 1 d U
O8 O 0.731(2) -0.491(2) 0.2653(18) 0.023(3) Uani 1 1 d .
O9 O 1.153(3) -0.2388(19) 0.5490(17) 0.021(3) Uani 1 1 d .
O10 O 1.038(2) 0.3442(18) 0.5300(16) 0.015(2) Uani 1 1 d .
O11 O 1.539(2) 0.4545(19) 0.7258(16) 0.021(3) Uani 1 1 d .
O12 O 1.396(2) 0.1636(17) 0.3961(16) 0.021(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Na1 O12 134.8(6) 1_455 1_356
O4 Na1 O1 65.7(4) 1_455 1_345
O12 Na1 O1 83.7(5) 1_356 1_345
O4 Na1 O8 150.3(5) 1_455 1_466
O12 Na1 O8 71.9(4) 1_356 1_466
O1 Na1 O8 141.1(5) 1_345 1_466
O4 Na1 O5 109.0(6) 1_455 1_355
O12 Na1 O5 87.4(5) 1_356 1_355
O1 Na1 O5 68.2(5) 1_345 1_355
O8 Na1 O5 80.7(5) 1_466 1_355
O4 Na1 O2 88.7(5) 1_455 1_455
O12 Na1 O2 122.0(5) 1_356 1_455
O1 Na1 O2 153.2(5) 1_345 1_455
O8 Na1 O2 62.4(4) 1_466 1_455
O5 Na1 O2 116.5(6) 1_355 1_455
O4 Na1 O7 64.5(4) 1_455 1_456
O12 Na1 O7 76.2(5) 1_356 1_456
O1 Na1 O7 75.0(4) 1_345 1_456
O8 Na1 O7 125.1(5) 1_466 1_456
O5 Na1 O7 141.0(5) 1_355 1_456
O2 Na1 O7 102.1(5) 1_455 1_456
O4 Na1 O10 101.4(4) 1_455 1_456
O12 Na1 O10 71.4(4) 1_356 1_456
O1 Na1 O10 128.3(5) 1_345 1_456
O8 Na1 O10 72.1(4) 1_466 1_456
O5 Na1 O10 149.5(5) 1_355 1_456
O2 Na1 O10 62.2(4) 1_455 1_456
O7 Na1 O10 55.6(4) 1_456 1_456
O6 Au1 O3 90.2(5) . .
O6 Au1 O10 177.3(5) . .
O3 Au1 O10 91.4(5) . .
O6 Au1 O7 91.7(5) . .
O3 Au1 O7 174.4(5) . .
O10 Au1 O7 86.5(5) . .
O6 Au1 I4 150.1(3) . .
O3 Au1 I4 93.2(3) . .
O10 Au1 I4 31.8(3) . .
O7 Au1 I4 87.7(3) . .
O1 I1 O2 96.8(6) . .
O1 I1 O3 92.1(5) . .
O2 I1 O3 92.5(6) . .
O4 I2 O5 101.8(6) . .
O4 I2 O6 94.4(5) . .
O5 I2 O6 98.1(5) . .
O8 I3 O9 102.1(6) . .
O8 I3 O7 90.5(5) . .
O9 I3 O7 99.0(6) . .
O11 I4 O12 100.0(6) . .
O11 I4 O10 98.0(5) . .
O12 I4 O10 100.0(5) . .
O11 I4 Au1 75.0(4) . .
O12 I4 Au1 80.3(4) . .
O10 I4 Au1 33.5(3) . .
I1 O1 Na1 137.7(6) . 1_765
I1 O2 Na1 124.5(7) . 1_655
I1 O3 Au1 123.7(6) . .
I2 O4 Na1 123.9(6) . 1_655
I2 O5 Na1 114.8(6) . 1_755
I2 O6 Au1 119.0(6) . .
I3 O7 Au1 117.6(6) . .
I3 O7 Na1 115.4(6) . 1_654
Au1 O7 Na1 107.1(5) . 1_654
I3 O8 Na1 131.3(6) . 1_644
I4 O10 Au1 114.6(5) . .
I4 O10 Na1 109.1(5) . 1_654
Au1 O10 Na1 100.7(5) . 1_654
I4 O12 Na1 122.1(6) . 1_754
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O4 2.499(14) 1_455
Na1 O12 2.549(15) 1_356
Na1 O1 2.563(14) 1_345
Na1 O8 2.595(15) 1_466
Na1 O5 2.642(16) 1_355
Na1 O2 2.721(15) 1_455
Na1 O7 2.812(15) 1_456
Na1 O10 3.001(15) 1_456
Au1 O6 1.963(12) .
Au1 O3 1.980(12) .
Au1 O10 1.983(11) .
Au1 O7 1.986(12) .
Au1 I4 3.2618(11) .
I1 O1 1.809(11) .
I1 O2 1.811(13) .
I1 O3 1.855(12) .
I2 O4 1.800(12) .
I2 O5 1.811(12) .
I2 O6 1.902(12) .
I3 O8 1.798(12) .
I3 O9 1.801(13) .
I3 O7 1.875(11) .
I4 O11 1.794(12) .
I4 O12 1.804(11) .
I4 O10 1.893(11) .
O1 Na1 2.563(14) 1_765
O2 Na1 2.721(15) 1_655
O4 Na1 2.498(14) 1_655
O5 Na1 2.642(16) 1_755
O7 Na1 2.812(15) 1_654
O8 Na1 2.595(15) 1_644
O10 Na1 3.001(15) 1_654
O12 Na1 2.549(15) 1_754
