#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:02:47 +0100 (dom 17 de nov de 2019) $
#$Revision: 228287 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/11/7121165.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_7121165
loop_
_publ_author_name
'Li, Shaobin'
'Zhang, Li'
'Lan, Yaqian'
'O'Halloran, Kevin P'
'Ma, Huiyuan'
'Pang, Haijun'
_publ_section_title
;
 Polyoxometalate-encapsulated twenty-nuclear silver-tetrazole nanocage
 frameworks as highly active electrocatalysts for the hydrogen evolution
 reaction.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1964
_journal_page_last               1967
_journal_paper_doi               10.1039/c7cc09223g
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C4 H12 Ag10 N16 O44 Si W12'
_chemical_formula_sum            'C4 H12 Ag10 N16 O44 Si W12'
_chemical_formula_weight         4301.10
_space_group_IT_number           119
_space_group_name_Hall           'I -4 -2'
_space_group_name_H-M_alt        'I -4 m 2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 -2'
_symmetry_space_group_name_H-M   'I -4 m 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1q9pb1
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-11-29 deposited with the CCDC.
2018-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   14.198(5)
_cell_length_b                   14.198(5)
_cell_length_c                   12.297(5)
_cell_measurement_reflns_used    3371
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.19
_cell_volume                     2478.9(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9241
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    31.698
_exptl_absorpt_correction_T_max  0.022
_exptl_absorpt_correction_T_min  0.007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3728.0
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.978
_refine_diff_density_min         -4.731
_refine_diff_density_rms         0.616
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.376(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1684
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0367
_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)+(0.0502P)²+197.9268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                1621
_reflns_number_total             1692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc09223g2.cif
_cod_data_source_block           bb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121165--7121166.cif.
;
_cod_original_cell_volume        2479(2)
_cod_original_sg_symbol_H-M      'I-4m2 '
_cod_database_code               7121165
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, -x, -z'
'y, x, -z'
'-x, y, z'
'x, -y, z'
'-y, x, -z'
'y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+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
W1 W 0.12934(4) 0.38255(4) 0.95299(4) 0.01009(15) Uani 1 1 d .
Si1 Si 0.0000 0.5000 0.7500 0.0009(15) Uani 1 8 d S
W2 W 0.0000 0.25241(5) 0.74194(7) 0.00910(17) Uani 1 2 d S
O2 O 0.1723(7) 0.3075(7) 1.0490(8) 0.014(2) Uani 1 1 d .
O1 O 0.1498(9) 0.5000 1.0263(11) 0.006(2) Uani 1 2 d SU
O8 O 0.0000 0.1350(9) 0.7677(14) 0.014(3) Uani 1 2 d S
O5 O 0.0930(7) 0.2965(7) 0.8410(7) 0.0056(18) Uani 1 1 d U
O3 O 0.0000 0.3868(9) 0.9898(10) 0.006(2) Uani 1 2 d SU
Ag1 Ag 0.11750(9) 0.11750(9) 0.5000 0.0118(3) Uani 1 2 d S
O6 O 0.0944(7) 0.2582(7) 0.6289(7) 0.0069(18) Uani 1 1 d .
Ag2 Ag 0.22981(8) 0.27019(8) 0.2500 0.0174(3) Uani 1 2 d S
N1 N 0.0775(8) 0.2172(8) 0.2706(9) 0.010(2) Uani 1 1 d U
C1 C 0.0000 0.2426(16) 0.2159(18) 0.017(5) Uani 1 2 d SU
H1 H 0.0000 0.2736 0.1493 0.020 Uiso 1 2 calc SR
N2 N 0.0465(8) 0.1696(8) 0.3564(9) 0.006(2) Uani 1 1 d U
O4 O 0.0936(9) 0.5000 0.8263(11) 0.004(2) Uani 1 2 d SU
O7 O 0.1104(13) 0.1104(13) 0.0000 0.044(6) Uani 1 2 d S
Ag3 Ag 0.0000 0.0000 0.8785(4) 0.091(2) Uani 1 4 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
O2 W1 O3 101.7(5) . .
O2 W1 O5 101.3(4) . .
O3 W1 O5 86.0(5) . .
O2 W1 O6 99.9(5) . 11_556
O3 W1 O6 158.3(5) . 11_556
O5 W1 O6 87.5(4) . 11_556
O2 W1 O1 99.4(5) . .
O3 W1 O1 90.4(6) . .
O5 W1 O1 159.3(4) . .
O6 W1 O1 88.4(5) 11_556 .
O2 W1 O4 170.3(5) . .
O3 W1 O4 85.7(5) . .
O5 W1 O4 85.2(4) . .
O6 W1 O4 73.1(4) 11_556 .
O1 W1 O4 74.1(4) . .
O4 Si1 O4 109.4(5) 11_556 .
O4 Si1 O4 109.6(9) 11_556 12_456
O4 Si1 O4 109.4(5) . 12_456
O4 Si1 O4 109.4(5) 11_556 2_565
O4 Si1 O4 109.6(9) . 2_565
O4 Si1 O4 109.4(5) 12_456 2_565
O8 W2 O5 101.7(5) . .
O8 W2 O5 101.7(5) . 5
O5 W2 O5 87.9(6) . 5
O8 W2 O6 100.1(5) . 5
O5 W2 O6 158.1(4) . 5
O5 W2 O6 88.0(4) 5 5
O8 W2 O6 100.1(5) . .
O5 W2 O6 88.0(4) . .
O5 W2 O6 158.1(4) 5 .
O6 W2 O6 87.8(6) 5 .
O8 W2 O4 169.8(7) . 11_556
O5 W2 O4 85.5(4) . 11_556
O5 W2 O4 85.5(4) 5 11_556
O6 W2 O4 72.7(4) 5 11_556
O6 W2 O4 72.7(4) . 11_556
W1 O1 W1 120.8(7) . 6_565
W2 O8 Ag3 155.3(9) . .
W2 O5 W1 149.2(5) . .
W1 O3 W1 152.1(8) . 5
N2 Ag1 N2 170.0(6) . 4_556
N2 Ag1 O6 100.3(4) . .
N2 Ag1 O6 84.4(4) 4_556 .
N2 Ag1 O6 84.4(4) . 4_556
N2 Ag1 O6 100.3(4) 4_556 4_556
O6 Ag1 O6 125.3(4) . 4_556
N2 Ag1 Ag1 62.2(3) . 5
N2 Ag1 Ag1 110.0(3) 4_556 5
O6 Ag1 Ag1 82.7(2) . 5
O6 Ag1 Ag1 141.0(2) 4_556 5
N2 Ag1 Ag1 110.0(3) . 6
N2 Ag1 Ag1 62.2(3) 4_556 6
O6 Ag1 Ag1 141.0(2) . 6
O6 Ag1 Ag1 82.7(2) 4_556 6
Ag1 Ag1 Ag1 90.0 5 6
W1 O6 W2 122.1(5) 11_556 .
W1 O6 Ag1 107.6(4) 11_556 .
W2 O6 Ag1 119.9(4) . .
N1 Ag2 N1 128.7(6) 11 .
N2 N1 C1 105.3(12) . .
N2 N1 Ag2 124.4(8) . .
C1 N1 Ag2 128.9(10) . .
N1 C1 N1 110.6(18) 5 .
N2 N2 N1 109.3(7) 5 .
N2 N2 Ag1 117.8(3) 5 .
N1 N2 Ag1 131.9(9) . .
Si1 O4 W1 124.2(4) . 6_565
Si1 O4 W1 124.2(4) . .
W1 O4 W1 91.0(5) 6_565 .
Si1 O4 W2 123.8(7) . 11_556
W1 O4 W2 92.1(4) 6_565 11_556
W1 O4 W2 92.1(4) . 11_556
O8 Ag3 O8 109.2(8) 2 .
O8 Ag3 Ag3 125.4(4) 2 3_557
O8 Ag3 Ag3 125.4(4) . 3_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O2 1.704(10) .
W1 O3 1.892(3) .
W1 O5 1.913(9) .
W1 O6 1.916(9) 11_556
W1 O1 1.918(7) .
W1 O4 2.338(9) .
Si1 O4 1.626(13) 11_556
Si1 O4 1.626(13) .
Si1 O4 1.626(13) 12_456
Si1 O4 1.626(13) 2_565
W2 O8 1.697(14) .
W2 O5 1.902(9) .
W2 O5 1.902(9) 5
W2 O6 1.933(9) 5
W2 O6 1.933(9) .
W2 O4 2.342(13) 11_556
O1 W1 1.918(7) 6_565
O8 Ag3 2.352(15) .
O3 W1 1.892(3) 5
Ag1 N2 2.163(11) .
Ag1 N2 2.163(11) 4_556
Ag1 O6 2.571(10) .
Ag1 O6 2.571(10) 4_556
Ag1 Ag1 3.336(3) 5
Ag1 Ag1 3.336(3) 6
O6 W1 1.916(9) 11_556
Ag2 N1 2.303(11) 11
Ag2 N1 2.303(11) .
N1 N2 1.328(16) .
N1 C1 1.339(16) .
C1 N1 1.339(16) 5
N2 N2 1.32(2) 5
O4 W1 2.338(9) 6_565
O4 W2 2.342(13) 11_556
Ag3 O8 2.352(15) 2
Ag3 Ag3 2.988(10) 3_557
