#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/19/4001945.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_4001945
loop_
_publ_author_name
'Xu, Xiang'
'Hu, Chun-Li'
'Li, Bing-Xuan'
'Yang, Bing-Ping'
'Mao, Jiang-Gao'
_publ_section_title
;
 α-AgI3O8and β-AgI3O8with Large SHG Responses: Polymerization of
 IO3Groups into the I3O8Polyiodate Anion
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3219
_journal_paper_doi               10.1021/cm500898q
_journal_volume                  26
_journal_year                    2014
_chemical_formula_sum            'Ag I3 O8'
_chemical_formula_weight         616.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.12830(10)
_cell_length_b                   8.12830(10)
_cell_length_c                   23.4603(7)
_cell_measurement_reflns_used    5374
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2079
_cell_measurement_theta_min      2.5007
_cell_volume                     1550.00(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6717
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    14.560
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       0.00426(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0199
_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/[σ²(Fo²)+(0.0091P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0398
_reflns_number_gt                1874
_reflns_number_total             1930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm500898q_si_002.cif
_cod_data_source_block           AgI3O8-I-4
_cod_depositor_comments
'Adding full bibliography for 4001944--4001945.cif.'
_cod_original_sg_symbol_H-M      I-4
_cod_database_code               4001945
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
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
Ag1 Ag 0.5000 1.0000 0.88360(3) 0.02399(17) Uani 1 2 d S
Ag2 Ag 0.5000 0.5000 0.87003(3) 0.02746(19) Uani 1 2 d S
I1 I 0.27831(4) 0.75066(5) 0.780345(13) 0.01408(9) Uani 1 1 d .
I2 I 0.0000 1.0000 0.84395(2) 0.01202(11) Uani 1 2 d S
I3 I 0.25209(5) 1.22923(4) 0.971662(12) 0.01398(9) Uani 1 1 d .
I4 I 0.0000 1.5000 0.903964(19) 0.01209(12) Uani 1 2 d S
O1 O 0.2397(5) 0.5739(5) 0.82391(18) 0.0244(10) Uani 1 1 d .
O2 O 0.4951(5) 0.7699(6) 0.79235(18) 0.0258(10) Uani 1 1 d .
O3 O 0.2385(5) 0.9150(5) 0.83780(17) 0.0195(9) Uani 1 1 d .
O4 O 0.0478(4) 1.1654(5) 0.79528(18) 0.0196(8) Uani 1 1 d .
O5 O 0.4329(5) 1.2680(5) 0.93006(19) 0.0259(10) Uani 1 1 d .
O6 O 0.2364(5) 1.0116(5) 0.96024(17) 0.0254(10) Uani 1 1 d .
O7 O 0.0934(5) 1.2670(5) 0.91193(17) 0.0192(9) Uani 1 1 d .
O8 O -0.1662(5) 1.4450(5) 0.95138(17) 0.0226(9) 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
Ag Ag -0.8971 1.1015 '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'
O O 0.0106 0.0060 '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
O3 Ag1 O3 128.65(18) . 3_675
O3 Ag1 O5 104.19(14) . .
O3 Ag1 O5 97.66(14) 3_675 .
O3 Ag1 O5 97.66(14) . 3_675
O3 Ag1 O5 104.19(14) 3_675 3_675
O5 Ag1 O5 128.2(2) . 3_675
O3 Ag1 O6 157.70(12) . 3_675
O3 Ag1 O6 68.38(12) 3_675 3_675
O5 Ag1 O6 85.20(14) . 3_675
O5 Ag1 O6 61.49(13) 3_675 3_675
O3 Ag1 O6 68.38(12) . .
O3 Ag1 O6 157.70(12) 3_675 .
O5 Ag1 O6 61.49(13) . .
O5 Ag1 O6 85.20(14) 3_675 .
O6 Ag1 O6 100.07(16) 3_675 .
O3 Ag1 O2 58.56(12) . .
O3 Ag1 O2 82.48(12) 3_675 .
O5 Ag1 O2 154.13(15) . .
O5 Ag1 O2 75.99(12) 3_675 .
O6 Ag1 O2 118.19(12) 3_675 .
O6 Ag1 O2 119.68(12) . .
O3 Ag1 O2 82.48(12) . 3_675
O3 Ag1 O2 58.56(12) 3_675 3_675
O5 Ag1 O2 75.99(12) . 3_675
O5 Ag1 O2 154.13(15) 3_675 3_675
O6 Ag1 O2 119.68(12) 3_675 3_675
O6 Ag1 O2 118.19(12) . 3_675
O2 Ag1 O2 82.29(18) . 3_675
O3 Ag1 I3 127.76(9) . 3_675
O3 Ag1 I3 84.77(8) 3_675 3_675
O5 Ag1 I3 109.81(11) . 3_675
O5 Ag1 I3 30.22(10) 3_675 3_675
O6 Ag1 I3 31.37(8) 3_675 3_675
O6 Ag1 I3 94.66(9) . 3_675
O2 Ag1 I3 95.99(9) . 3_675
O2 Ag1 I3 143.26(8) 3_675 3_675
O3 Ag1 I3 84.77(8) . .
O3 Ag1 I3 127.76(9) 3_675 .
O5 Ag1 I3 30.22(10) . .
O5 Ag1 I3 109.81(11) 3_675 .
O6 Ag1 I3 94.66(9) 3_675 .
O6 Ag1 I3 31.37(8) . .
O2 Ag1 I3 143.26(8) . .
O2 Ag1 I3 95.99(9) 3_675 .
I3 Ag1 I3 106.06(2) 3_675 .
O5 Ag2 O5 108.7(2) 3_675 1_545
O5 Ag2 O1 105.11(14) 3_675 .
O5 Ag2 O1 104.71(14) 1_545 .
O5 Ag2 O1 104.71(14) 3_675 3_665
O5 Ag2 O1 105.11(14) 1_545 3_665
O1 Ag2 O1 127.6(2) . 3_665
O5 Ag2 O2 165.84(14) 3_675 3_665
O5 Ag2 O2 77.01(14) 1_545 3_665
O1 Ag2 O2 85.34(13) . 3_665
O1 Ag2 O2 61.14(12) 3_665 3_665
O5 Ag2 O2 77.01(14) 3_675 .
O5 Ag2 O2 165.84(14) 1_545 .
O1 Ag2 O2 61.14(12) . .
O1 Ag2 O2 85.34(13) 3_665 .
O2 Ag2 O2 100.59(18) 3_665 .
O5 Ag2 I1 90.71(10) 3_675 .
O5 Ag2 I1 134.50(11) 1_545 .
O1 Ag2 I1 29.82(9) . .
O1 Ag2 I1 109.12(10) 3_665 .
O2 Ag2 I1 94.14(9) 3_665 .
O2 Ag2 I1 31.35(8) . .
O5 Ag2 I1 134.50(11) 3_675 3_665
O5 Ag2 I1 90.71(10) 1_545 3_665
O1 Ag2 I1 109.12(10) . 3_665
O1 Ag2 I1 29.82(9) 3_665 3_665
O2 Ag2 I1 31.35(8) 3_665 3_665
O2 Ag2 I1 94.14(9) . 3_665
I1 Ag2 I1 104.55(2) . 3_665
O1 I1 O2 98.80(19) . .
O1 I1 O3 97.3(2) . .
O2 I1 O3 89.68(18) . .
O1 I1 O4 84.65(17) . 8_656
O2 I1 O4 89.37(17) . 8_656
O3 I1 O4 177.91(16) . 8_656
O1 I1 Ag2 42.90(13) . .
O2 I1 Ag2 55.96(14) . .
O3 I1 Ag2 94.06(12) . .
O4 I1 Ag2 86.95(10) 8_656 .
O4 I2 O4 101.6(3) 3_575 .
O4 I2 O3 90.16(16) 3_575 3_575
O4 I2 O3 84.77(15) . 3_575
O4 I2 O3 84.77(15) 3_575 .
O4 I2 O3 90.16(16) . .
O3 I2 O3 172.0(2) 3_575 .
O5 I3 O6 98.65(19) . .
O5 I3 O7 97.2(2) . .
O6 I3 O7 90.03(17) . .
O5 I3 O8 85.00(18) . 2_467
O6 I3 O8 87.10(16) . 2_467
O7 I3 O8 176.64(15) . 2_467
O5 I3 Ag1 44.49(13) . .
O6 I3 Ag1 54.34(14) . .
O7 I3 Ag1 92.38(12) . .
O8 I3 Ag1 87.37(10) 2_467 .
O8 I4 O8 104.0(3) 3_585 .
O8 I4 O7 89.56(17) 3_585 3_585
O8 I4 O7 83.99(17) . 3_585
O8 I4 O7 83.99(17) 3_585 .
O8 I4 O7 89.56(17) . .
O7 I4 O7 169.5(2) 3_585 .
I1 O1 Ag2 107.28(19) . .
I1 O2 Ag1 100.94(18) . .
I1 O2 Ag2 92.69(16) . .
Ag1 O2 Ag2 91.41(12) . .
I1 O3 I2 116.05(19) . .
I1 O3 Ag1 110.65(16) . .
I2 O3 Ag1 132.99(17) . .
I2 O4 I1 137.50(19) . 6_466
I3 O5 Ag2 129.8(2) . 1_565
I3 O5 Ag1 105.29(18) . .
Ag2 O5 Ag1 112.17(17) 1_565 .
I3 O6 Ag1 94.29(17) . .
I3 O7 I4 117.45(19) . .
I4 O8 I3 140.4(2) . 4_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O3 2.480(4) .
Ag1 O3 2.480(4) 3_675
Ag1 O5 2.496(4) .
Ag1 O5 2.496(4) 3_675
Ag1 O6 2.799(5) 3_675
Ag1 O6 2.799(5) .
Ag1 O2 2.843(5) .
Ag1 O2 2.843(5) 3_675
Ag1 I3 3.4351(6) 3_675
Ag1 I3 3.4351(6) .
Ag2 O5 2.416(4) 3_675
Ag2 O5 2.416(4) 1_545
Ag2 O1 2.452(4) .
Ag2 O1 2.452(4) 3_665
Ag2 O2 2.853(4) 3_665
Ag2 O2 2.853(4) .
Ag2 I1 3.4387(6) .
Ag2 I1 3.4387(6) 3_665
I1 O1 1.791(4) .
I1 O2 1.791(4) .
I1 O3 1.925(4) .
I1 O4 2.465(4) 8_656
I2 O4 1.806(4) 3_575
I2 O4 1.806(4) .
I2 O3 2.063(4) 3_575
I2 O3 2.063(4) .
I3 O5 1.792(4) .
I3 O6 1.793(4) .
I3 O7 1.929(4) .
I3 O8 2.446(4) 2_467
I4 O8 1.806(4) 3_585
I4 O8 1.806(4) .
I4 O7 2.049(4) 3_585
I4 O7 2.049(4) .
O4 I1 2.465(4) 6_466
O5 Ag2 2.416(4) 1_565
O8 I3 2.446(4) 4_667
