#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/45/7024506.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_7024506
loop_
_publ_author_name
'Sun, Chuan-Fu'
'Hu, Chun-Li'
'Kong, Fang'
'Yang, Bing-Ping'
'Mao, Jiang-Gao'
_publ_section_title
;
 Syntheses and crystal structures of four new silver(I) iodates with
 d(0)-transition metal cations.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1473
_journal_page_last               1479
_journal_paper_doi               10.1039/b917907k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'Ag2 I4 Mo O14'
_chemical_formula_sum            'Ag2 I4 Mo O14'
_chemical_formula_weight         1043.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 99.782(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6289(14)
_cell_length_b                   5.7026(5)
_cell_length_c                   17.521(2)
_cell_measurement_reflns_used    1613
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.3591
_cell_volume                     1243.5(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Mercury2 '
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4406
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    14.120
_exptl_absorpt_correction_T_max  0.244
_exptl_absorpt_correction_T_min  0.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    5.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.982
_refine_diff_density_min         -1.926
_refine_diff_density_rms         0.323
_refine_ls_extinction_coef       0.00044(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   1.083
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0300
_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)+(0.0519P)²+1.1606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                1291
_reflns_number_total             1424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917907k.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Ag2 I4 Mo O14 '
_cod_database_code               7024506
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+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 0.32315(5) 0.99638(10) 0.03896(3) 0.03037(19) Uani 1 1 d .
Mo1 Mo 0.5000 0.06592(13) 0.2500 0.01268(18) Uani 1 2 d S
I1 I 0.54132(3) 0.39623(7) 0.08855(2) 0.01363(15) Uani 1 1 d .
I2 I 0.28699(3) 0.49076(6) 0.17464(2) 0.01354(15) Uani 1 1 d .
O1 O 0.6612(3) 0.2468(8) 0.0710(2) 0.0185(9) Uani 1 1 d .
O2 O 0.4866(4) 0.1367(7) 0.1396(2) 0.0170(9) Uani 1 1 d .
O3 O 0.4515(4) 0.3008(8) 0.0008(2) 0.0198(9) Uani 1 1 d .
O4 O 0.3730(4) 0.5914(9) 0.1089(3) 0.0231(10) Uani 1 1 d .
O5 O 0.3881(4) 0.3606(8) 0.2518(2) 0.0187(9) Uani 1 1 d .
O6 O 0.2321(4) 0.2293(9) 0.1258(3) 0.0251(10) Uani 1 1 d .
O7 O 0.6087(4) -0.1181(8) 0.2569(3) 0.0227(10) 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'
Mo Mo -1.6832 0.6857 '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
O1 Ag1 O6 156.97(15) 5_665 1_565
O1 Ag1 O3 92.30(15) 5_665 1_565
O6 Ag1 O3 100.42(15) 1_565 1_565
O1 Ag1 O2 123.74(14) 5_665 1_565
O6 Ag1 O2 79.29(14) 1_565 1_565
O3 Ag1 O2 60.04(13) 1_565 1_565
O1 Ag1 O1 91.80(13) 5_665 3_455
O6 Ag1 O1 72.35(15) 1_565 3_455
O3 Ag1 O1 168.54(15) 1_565 3_455
O2 Ag1 O1 125.30(13) 1_565 3_455
O1 Ag1 O4 79.74(14) 5_665 .
O6 Ag1 O4 106.64(15) 1_565 .
O3 Ag1 O4 127.39(15) 1_565 .
O2 Ag1 O4 81.66(14) 1_565 .
O1 Ag1 O4 63.93(14) 3_455 .
O1 Ag1 Ag1 48.49(10) 5_665 7_565
O6 Ag1 Ag1 113.85(11) 1_565 7_565
O3 Ag1 Ag1 139.62(10) 1_565 7_565
O2 Ag1 Ag1 144.50(10) 1_565 7_565
O1 Ag1 Ag1 43.31(9) 3_455 7_565
O4 Ag1 Ag1 63.16(11) . 7_565
O1 Ag1 Ag1 105.53(11) 5_665 7_575
O6 Ag1 Ag1 62.08(12) 1_565 7_575
O3 Ag1 Ag1 70.01(11) 1_565 7_575
O2 Ag1 Ag1 108.00(10) 1_565 7_575
O1 Ag1 Ag1 98.57(10) 3_455 7_575
O4 Ag1 Ag1 162.16(10) . 7_575
Ag1 Ag1 Ag1 107.19(3) 7_565 7_575
O7 Mo1 O7 104.6(3) 2_655 .
O7 Mo1 O2 97.47(19) 2_655 2_655
O7 Mo1 O2 97.04(19) . 2_655
O7 Mo1 O2 97.04(19) 2_655 .
O7 Mo1 O2 97.47(19) . .
O2 Mo1 O2 156.2(2) 2_655 .
O7 Mo1 O5 167.1(2) 2_655 2_655
O7 Mo1 O5 87.7(2) . 2_655
O2 Mo1 O5 84.76(17) 2_655 2_655
O2 Mo1 O5 77.04(16) . 2_655
O7 Mo1 O5 87.7(2) 2_655 .
O7 Mo1 O5 167.1(2) . .
O2 Mo1 O5 77.04(16) 2_655 .
O2 Mo1 O5 84.76(17) . .
O5 Mo1 O5 80.3(2) 2_655 .
O1 I1 O3 97.69(19) . .
O1 I1 O2 95.4(2) . .
O3 I1 O2 86.66(19) . .
O1 I1 O3 96.03(18) . 5_665
O3 I1 O3 75.4(2) . 5_665
O2 I1 O3 159.80(18) . 5_665
O1 I1 O4 177.84(18) . .
O3 I1 O4 80.23(18) . .
O2 I1 O4 83.90(17) . .
O3 I1 O4 84.05(15) 5_665 .
O6 I2 O4 100.6(2) . .
O6 I2 O5 100.2(2) . .
O4 I2 O5 100.3(2) . .
I1 O1 Ag1 126.3(2) . 5_665
I1 O1 Ag1 119.0(2) . 3_545
Ag1 O1 Ag1 88.20(13) 5_665 3_545
I1 O2 Mo1 130.1(2) . .
I1 O2 Ag1 103.17(17) . 1_545
Mo1 O2 Ag1 122.17(18) . 1_545
I1 O3 I1 104.6(2) . 5_665
I1 O3 Ag1 108.29(18) . 1_545
I1 O3 Ag1 141.1(2) 5_665 1_545
I2 O4 I1 124.9(2) . .
I2 O4 Ag1 116.9(2) . .
I1 O4 Ag1 117.97(17) . .
I2 O5 Mo1 131.4(2) . .
I2 O6 Ag1 124.2(2) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.408(4) 5_665
Ag1 O6 2.448(5) 1_565
Ag1 O3 2.541(5) 1_565
Ag1 O2 2.603(4) 1_565
Ag1 O1 2.629(4) 3_455
Ag1 O4 2.640(5) .
Ag1 Ag1 3.5095(11) 7_565
Ag1 Ag1 3.5759(13) 7_575
Mo1 O7 1.716(5) 2_655
Mo1 O7 1.716(5) .
Mo1 O2 1.954(4) 2_655
Mo1 O2 1.954(4) .
Mo1 O5 2.200(4) 2_655
Mo1 O5 2.200(4) .
I1 O1 1.809(4) .
I1 O3 1.832(4) .
I1 O2 1.918(4) .
I1 O3 2.343(4) 5_665
I1 O4 2.478(4) .
I2 O6 1.799(5) .
I2 O4 1.806(4) .
I2 O5 1.850(4) .
O1 Ag1 2.408(4) 5_665
O1 Ag1 2.629(4) 3_545
O2 Ag1 2.603(4) 1_545
O3 I1 2.343(4) 5_665
O3 Ag1 2.541(5) 1_545
O6 Ag1 2.448(5) 1_545
