#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:20:36 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/35/4003532.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_4003532
loop_
_publ_author_name
'Park, Geonju'
'Byun, Hye Ryung'
'Jang, Joon I.'
'Ok, Kang Min'
_publ_section_title
;
 Dimensionality--Band Gap--Third-Harmonic Generation Property Relationship
 in Novel Main-Group Metal Iodates
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3621
_journal_page_last               3630
_journal_paper_doi               10.1021/acs.chemmater.0c01054
_journal_volume                  32
_journal_year                    2020
_chemical_formula_moiety         'Ag3 I6 In O18'
_chemical_formula_sum            'Ag3 I6 In O18'
_chemical_formula_weight         1487.83
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                75.09(3)
_cell_angle_beta                 89.91(3)
_cell_angle_gamma                76.20(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1160(16)
_cell_length_b                   10.426(2)
_cell_length_c                   11.110(2)
_cell_measurement_reflns_used    27441
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.548
_cell_measurement_theta_min      0.361
_cell_measurement_wavelength     0.71073
_cell_volume                     880.4(3)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/2 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.779
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.63
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_unetI/netI     0.03
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.779
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15293
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.779
_diffrn_reflns_theta_full        22.21
_diffrn_reflns_theta_max         33.505
_diffrn_reflns_theta_min         1.685
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    10.822
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.073
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.012
_refine_diff_density_max         5.364
_refine_diff_density_min         -4.499
_refine_diff_density_rms         0.523
_refine_ls_extinction_coef       0.0032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     260
_refine_ls_number_reflns         7726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0866P)²+7.0321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1312
_reflns_Friedel_coverage         0
_reflns_number_gt                7470
_reflns_number_total             7726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c01054_si_002.cif
_cod_data_source_block           Ag3In(IO3)6
_cod_depositor_comments
;Adding full bibliography for 4003530--4003534.cif.

 Adding full bibliography for 4003530--4003534.cif.
;
_cod_database_code               4003532
_shelx_estimated_absorpt_t_min   0.506
_shelx_estimated_absorpt_t_max   0.881
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.76698(4) 0.19421(4) 0.19197(3) 0.01851(7) Uani 1 1 d . . . . .
I2 I -0.02037(4) 0.37677(3) 0.41929(3) 0.01723(7) Uani 1 1 d . . . . .
I3 I 0.32279(4) 0.80099(4) 0.33713(3) 0.01767(7) Uani 1 1 d . . . . .
I4 I 0.53170(4) 0.62034(3) 0.10118(3) 0.01826(7) Uani 1 1 d . . . . .
I5 I 0.18195(4) 0.18725(3) 0.74578(3) 0.01788(7) Uani 1 1 d . . . . .
I6 I 0.26971(4) 0.18849(4) 0.21783(3) 0.02154(8) Uani 1 1 d . . . . .
In1 In 0 0 0.5 0.01628(9) Uani 1 2 d S . P . .
In2 In 0.5 1 0 0.01620(9) Uani 1 2 d S . P . .
Ag1 Ag 0 0 0 0.0465(2) Uani 1 2 d S . P . .
Ag2 Ag 0.42555(10) 0.38910(7) 0.41024(6) 0.04472(17) Uani 1 1 d . . . . .
Ag3 Ag 0.11019(9) 0.60784(8) 0.12381(7) 0.04580(16) Uani 1 1 d . . . . .
Ag4 Ag 0.5 0 0.5 0.0629(4) Uani 1 2 d S . P . .
O1 O 0.0611(5) 0.1906(4) 0.4574(4) 0.0244(7) Uani 1 1 d . . . . .
O2 O 0.1421(6) 0.4091(5) 0.3114(4) 0.0269(8) Uani 1 1 d . . . . .
O3 O 0.0881(6) 0.3828(5) 0.5622(4) 0.0263(8) Uani 1 1 d . . . . .
O4 O 0.8416(6) 0.0485(5) 0.3308(4) 0.0257(8) Uani 1 1 d . . . . .
O5 O 0.9589(6) 0.1773(6) 0.1079(5) 0.0305(9) Uani 1 1 d . . . . .
O6 O 0.7784(8) 0.3355(5) 0.2524(5) 0.0352(11) Uani 1 1 d . . . . .
O7 O 0.2232(5) 0.9477(5) 0.4001(4) 0.0232(7) Uani 1 1 d . . . . .
O8 O 0.5366(5) 0.7914(5) 0.3894(4) 0.0273(8) Uani 1 1 d . . . . .
O9 O 0.2896(6) 0.6626(5) 0.4627(4) 0.0273(8) Uani 1 1 d . . . . .
O10 O 0.4537(6) 0.8046(4) 0.0741(4) 0.0236(7) Uani 1 1 d . . . . .
O11 O 0.4359(7) 0.5830(5) 0.2494(4) 0.0291(9) Uani 1 1 d . . . . .
O12 O 0.3574(6) 0.6059(5) 0.0057(4) 0.0266(8) Uani 1 1 d . . . . .
O13 O 0.3518(6) 0.0412(5) 0.1539(4) 0.0277(8) Uani 1 1 d . . . . .
O14 O 0.2962(10) 0.3242(6) 0.0893(5) 0.0455(15) Uani 1 1 d . . . . .
O15 O 0.4563(6) 0.1738(6) 0.3149(5) 0.0346(11) Uani 1 1 d . . . . .
O16 O 0.2706(5) 0.0426(5) 0.8864(4) 0.0233(7) Uani 1 1 d . . . . .
O17 O -0.0366(5) 0.1916(5) 0.7824(4) 0.0262(8) Uani 1 1 d . . . . .
O18 O 0.2017(6) 0.3281(5) 0.8064(4) 0.0296(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
O O 0.008 0.0047 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -1.171 0.8903 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.9481 1.0596 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.6366 1.4692 '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
_geom_angle_publ_flag
O6 I1 O5 100.3(3) . . ?
O6 I1 O4 101.2(2) . . ?
O5 I1 O4 99.0(2) . . ?
O2 I2 O1 93.7(2) . . ?
O2 I2 O3 98.8(2) . . ?
O1 I2 O3 90.8(2) . . ?
O9 I3 O8 96.2(2) . . ?
O9 I3 O7 99.4(2) . . ?
O8 I3 O7 94.9(2) . . ?
O11 I4 O10 93.6(2) . . ?
O11 I4 O12 96.7(2) . . ?
O10 I4 O12 93.6(2) . . ?
O18 I5 O17 97.1(2) . . ?
O18 I5 O16 98.9(2) . . ?
O17 I5 O16 93.5(2) . . ?
O14 I6 O15 98.5(3) . . ?
O14 I6 O13 99.9(2) . . ?
O15 I6 O13 98.6(2) . . ?
O1 In1 O1 180 . 2_556 ?
O1 In1 O7 98.01(17) . 2_566 ?
O1 In1 O7 81.99(17) 2_556 2_566 ?
O1 In1 O7 81.99(17) . 1_545 ?
O1 In1 O7 98.01(17) 2_556 1_545 ?
O7 In1 O7 180 2_566 1_545 ?
O1 In1 O4 94.02(18) . 1_455 ?
O1 In1 O4 85.98(18) 2_556 1_455 ?
O7 In1 O4 89.79(17) 2_566 1_455 ?
O7 In1 O4 90.21(17) 1_545 1_455 ?
O1 In1 O4 85.98(18) . 2_656 ?
O1 In1 O4 94.02(18) 2_556 2_656 ?
O7 In1 O4 90.21(17) 2_566 2_656 ?
O7 In1 O4 89.79(17) 1_545 2_656 ?
O4 In1 O4 180.00(13) 1_455 2_656 ?
O10 In2 O10 180 . 2_675 ?
O10 In2 O16 94.76(18) . 2_666 ?
O10 In2 O16 85.24(18) 2_675 2_666 ?
O10 In2 O16 85.24(18) . 1_564 ?
O10 In2 O16 94.76(18) 2_675 1_564 ?
O16 In2 O16 180.0(3) 2_666 1_564 ?
O10 In2 O13 80.90(17) . 1_565 ?
O10 In2 O13 99.10(17) 2_675 1_565 ?
O16 In2 O13 90.08(18) 2_666 1_565 ?
O16 In2 O13 89.92(18) 1_564 1_565 ?
O10 In2 O13 99.10(17) . 2_665 ?
O10 In2 O13 80.90(17) 2_675 2_665 ?
O16 In2 O13 89.92(18) 2_666 2_665 ?
O16 In2 O13 90.08(18) 1_564 2_665 ?
O13 In2 O13 180 1_565 2_665 ?
O5 Ag1 O5 180 1_455 2_655 ?
O5 Ag1 O16 98.70(15) 1_455 1_554 ?
O5 Ag1 O16 81.30(15) 2_655 1_554 ?
O5 Ag1 O16 81.30(15) 1_455 2_556 ?
O5 Ag1 O16 98.70(15) 2_655 2_556 ?
O16 Ag1 O16 180.0(2) 1_554 2_556 ?
O5 Ag1 O17 89.36(16) 1_455 1_554 ?
O5 Ag1 O17 90.64(16) 2_655 1_554 ?
O16 Ag1 O17 61.10(13) 1_554 1_554 ?
O16 Ag1 O17 118.90(13) 2_556 1_554 ?
O5 Ag1 O17 90.64(16) 1_455 2_556 ?
O5 Ag1 O17 89.36(16) 2_655 2_556 ?
O16 Ag1 O17 118.90(13) 1_554 2_556 ?
O16 Ag1 O17 61.10(13) 2_556 2_556 ?
O17 Ag1 O17 180.0(3) 1_554 2_556 ?
O11 Ag2 O8 164.85(17) . 2_666 ?
O11 Ag2 O2 85.84(18) . . ?
O8 Ag2 O2 107.43(15) 2_666 . ?
O11 Ag2 O9 102.78(17) . 2_666 ?
O8 Ag2 O9 64.01(14) 2_666 2_666 ?
O2 Ag2 O9 171.38(15) . 2_666 ?
O11 Ag2 O15 109.21(18) . . ?
O8 Ag2 O15 82.27(17) 2_666 . ?
O2 Ag2 O15 73.04(16) . . ?
O9 Ag2 O15 103.81(16) 2_666 . ?
O11 Ag2 O9 63.48(14) . . ?
O8 Ag2 O9 108.40(14) 2_666 . ?
O2 Ag2 O9 89.24(15) . . ?
O9 Ag2 O9 94.41(14) 2_666 . ?
O15 Ag2 O9 161.61(14) . . ?
O12 Ag3 O2 114.44(16) . . ?
O12 Ag3 O17 112.53(15) . 2_566 ?
O2 Ag3 O17 102.20(16) . 2_566 ?
O12 Ag3 O18 162.43(16) . 2_566 ?
O2 Ag3 O18 82.92(16) . 2_566 ?
O17 Ag3 O18 63.54(14) 2_566 2_566 ?
O12 Ag3 O5 68.60(15) . 2_665 ?
O2 Ag3 O5 172.27(15) . 2_665 ?
O17 Ag3 O5 82.46(15) 2_566 2_665 ?
O18 Ag3 O5 93.84(15) 2_566 2_665 ?
O12 Ag3 O11 60.66(13) . . ?
O2 Ag3 O11 74.60(15) . . ?
O17 Ag3 O11 79.21(14) 2_566 . ?
O18 Ag3 O11 130.91(13) 2_566 . ?
O5 Ag3 O11 112.57(14) 2_665 . ?
O15 Ag4 O15 180 2_656 . ?
O15 Ag4 O8 95.73(16) 2_656 2_666 ?
O15 Ag4 O8 84.27(16) . 2_666 ?
O15 Ag4 O8 84.27(16) 2_656 1_545 ?
O15 Ag4 O8 95.73(16) . 1_545 ?
O8 Ag4 O8 180 2_666 1_545 ?
O15 Ag4 O7 81.47(15) 2_656 2_666 ?
O15 Ag4 O7 98.53(15) . 2_666 ?
O8 Ag4 O7 59.21(12) 2_666 2_666 ?
O8 Ag4 O7 120.79(12) 1_545 2_666 ?
O15 Ag4 O7 98.53(15) 2_656 1_545 ?
O15 Ag4 O7 81.47(15) . 1_545 ?
O8 Ag4 O7 120.79(12) 2_666 1_545 ?
O8 Ag4 O7 59.21(12) 1_545 1_545 ?
O7 Ag4 O7 180 2_666 1_545 ?
I2 O1 In1 146.2(2) . . ?
I2 O2 Ag2 115.2(2) . . ?
I2 O2 Ag3 126.0(2) . . ?
Ag2 O2 Ag3 103.73(17) . . ?
I1 O4 In1 138.3(2) . 1_655 ?
I1 O5 Ag1 113.8(2) . 1_655 ?
I3 O7 In1 135.3(2) . 1_565 ?
I3 O8 Ag2 101.5(2) . 2_666 ?
I3 O9 Ag2 98.0(2) . 2_666 ?
I3 O9 Ag2 111.69(19) . . ?
Ag2 O9 Ag2 85.59(14) 2_666 . ?
I4 O10 In2 147.0(2) . . ?
I4 O11 Ag2 137.6(3) . . ?
I4 O11 Ag3 91.08(19) . . ?
Ag2 O11 Ag3 95.77(18) . . ?
I4 O12 Ag3 109.4(2) . . ?
I6 O13 In2 137.2(3) . 1_545 ?
I6 O15 Ag4 115.0(3) . . ?
I6 O15 Ag2 112.1(3) . . ?
Ag4 O15 Ag2 99.12(18) . . ?
I5 O16 In2 129.9(2) . 1_546 ?
I5 O17 Ag3 101.6(2) . 2_566 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 O6 1.790(5) . ?
I1 O5 1.811(5) . ?
I1 O4 1.848(4) . ?
I2 O2 1.813(4) . ?
I2 O1 1.830(4) . ?
I2 O3 1.838(4) . ?
I3 O9 1.802(5) . ?
I3 O8 1.803(4) . ?
I3 O7 1.855(4) . ?
I4 O11 1.811(4) . ?
I4 O10 1.818(4) . ?
I4 O12 1.827(4) . ?
I5 O18 1.805(4) . ?
I5 O17 1.812(4) . ?
I5 O16 1.873(4) . ?
I6 O14 1.787(5) . ?
I6 O15 1.814(5) . ?
I6 O13 1.838(4) . ?
In1 O1 2.098(4) . ?
In1 O1 2.098(4) 2_556 ?
In1 O7 2.155(4) 2_566 ?
In1 O7 2.155(4) 1_545 ?
In1 O4 2.156(4) 1_455 ?
In1 O4 2.156(4) 2_656 ?
In2 O10 2.114(4) . ?
In2 O10 2.114(4) 2_675 ?
In2 O16 2.140(4) 2_666 ?
In2 O16 2.140(4) 1_564 ?
In2 O13 2.164(4) 1_565 ?
In2 O13 2.164(4) 2_665 ?
Ag1 O5 2.410(5) 1_455 ?
Ag1 O5 2.410(5) 2_655 ?
Ag1 O16 2.604(4) 1_554 ?
Ag1 O16 2.604(4) 2_556 ?
Ag1 O17 2.675(5) 1_554 ?
Ag1 O17 2.675(5) 2_556 ?
Ag2 O11 2.347(5) . ?
Ag2 O8 2.482(5) 2_666 ?
Ag2 O2 2.491(5) . ?
Ag2 O9 2.579(5) 2_666 ?
Ag2 O15 2.679(5) . ?
Ag2 O9 3.007(5) . ?
Ag3 O12 2.395(5) . ?
Ag3 O2 2.496(5) . ?
Ag3 O17 2.518(5) 2_566 ?
Ag3 O18 2.629(5) 2_566 ?
Ag3 O5 2.897(6) 2_665 ?
Ag3 O11 2.915(5) . ?
Ag4 O15 2.327(6) 2_656 ?
Ag4 O15 2.327(6) . ?
Ag4 O8 2.719(5) 2_666 ?
Ag4 O8 2.719(5) 1_545 ?
Ag4 O7 2.735(4) 2_666 ?
Ag4 O7 2.735(4) 1_545 ?
