#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/82/4308286.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_4308286
loop_
_publ_author_name
'Quan-Guo Zhai'
'Xiao-Yuan Wu'
'Shu-Mei Chen'
'Zhen-Guo Zhao'
'Can-Zhong Lu'
_publ_contact_author_address
;
The State Key Laboratory of Structure Chemistry, 
Fujian Institute of Research on the Structure of Matter, 
the Chinese Academy of Sciences,
Fuzhou, Fujian, 350002
P. R. China
;
_publ_contact_author_email       czlu@ms.fjirsm.ac.cn
_publ_contact_author_fax         86-591-83714946
_publ_contact_author_name        'Can-Zhong Lu'
_publ_contact_author_phone       86-591-83705794
_publ_section_title
;
Construction of Ag/1,2,4-Triazole/Polyoxometalates Hybrid Family Varying
from Diverse Supramolecular Assemblies to 3-D Rod-Packing Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5046
_journal_page_last               5058
_journal_paper_doi               10.1021/ic700415w
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C8 H12 Ag4 Mo8 N12 O26'
_chemical_formula_sum            'C8 H12 Ag4 Mo8 N12 O26'
_chemical_formula_weight         1891.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.6160(10)
_cell_angle_beta                 102.630(2)
_cell_angle_gamma                100.051(3)
_cell_formula_units_Z            1
_cell_length_a                   7.8389(6)
_cell_length_b                   9.9999(7)
_cell_length_c                   11.6357(9)
_cell_measurement_reflns_used    2151
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.1969
_cell_volume                     825.00(11)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       dtprofit.ref
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6343
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    5.360
_exptl_absorpt_correction_T_max  0.6737
_exptl_absorpt_correction_T_min  0.3851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0261
_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)+(0.0373P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                3343
_reflns_number_total             3711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700415w-file003_5.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4308286
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.78336(5) 0.95728(4) 0.51438(3) 0.03192(10) Uani 1 1 d . . .
Ag2 Ag 0.27424(6) 0.98758(4) 0.02688(3) 0.03739(12) Uani 1 1 d . . .
Mo1 Mo 0.57986(4) 0.56558(4) 0.31105(3) 0.01279(8) Uani 1 1 d . . .
Mo2 Mo 0.97374(4) 0.62275(3) 0.25771(3) 0.01195(8) Uani 1 1 d . . .
Mo3 Mo 0.78613(4) 0.63227(3) -0.08049(3) 0.01019(8) Uani 1 1 d . . .
Mo4 Mo 0.62215(4) 0.37992(3) 0.02084(3) 0.00994(8) Uani 1 1 d . . .
C1 C -0.0231(6) 0.7609(5) -0.3593(4) 0.0234(9) Uani 1 1 d . . .
H1A H -0.0773 0.6763 -0.4271 0.028 Uiso 1 1 calc R . .
C2 C 0.6135(6) 1.1752(5) 0.4060(4) 0.0217(9) Uani 1 1 d . . .
H2A H 0.6779 1.2557 0.4756 0.026 Uiso 1 1 calc R . .
C3 C 0.0560(7) 0.9780(5) -0.2386(4) 0.0290(11) Uani 1 1 d . . .
H3A H 0.0637 1.0761 -0.2076 0.035 Uiso 1 1 calc R . .
C4 C 0.5024(6) 0.9618(5) 0.2787(4) 0.0277(11) Uani 1 1 d . . .
H4A H 0.4768 0.8618 0.2446 0.033 Uiso 1 1 calc R . .
N1 N 0.9459(5) 0.8892(4) 0.6478(3) 0.0251(8) Uani 1 1 d . . .
N2 N 0.1506(5) 0.9113(4) -0.1767(3) 0.0218(8) Uani 1 1 d . . .
N3 N 0.4276(5) 1.0421(4) 0.2221(3) 0.0253(9) Uani 1 1 d . . .
N4 N 0.6220(5) 1.0405(4) 0.3930(3) 0.0216(8) Uani 1 1 d . . .
N5 N 0.4994(5) 1.1772(4) 0.3048(3) 0.0211(8) Uani 1 1 d . . .
H5A H 0.4745 1.2537 0.2933 0.025 Uiso 1 1 calc R . .
N6 N 0.0969(5) 0.7720(4) -0.2549(3) 0.0198(7) Uani 1 1 d . . .
H6A H 0.1349 0.7017 -0.2390 0.024 Uiso 1 1 calc R . .
O1 O 0.9158(3) 0.5231(3) -0.1511(2) 0.0156(6) Uani 1 1 d . . .
O2 O 0.4673(4) 0.6895(3) 0.3641(3) 0.0238(7) Uani 1 1 d . . .
O3 O 0.9123(4) 0.8044(3) -0.0353(3) 0.0175(6) Uani 1 1 d . . .
O4 O 0.6694(4) 0.5176(3) 0.4353(3) 0.0244(7) Uani 1 1 d . . .
O5 O 1.1202(4) 0.7784(3) 0.2762(3) 0.0224(6) Uani 1 1 d . . .
O6 O 0.4156(3) 0.2607(3) 0.0022(2) 0.0147(6) Uani 1 1 d . . .
O7 O 0.7864(4) 0.7018(3) 0.3085(3) 0.0162(6) Uani 1 1 d . . .
O8 O 1.0586(4) 0.5758(3) 0.3840(3) 0.0222(6) Uani 1 1 d . . .
O9 O 0.7298(3) 0.4282(3) 0.1941(2) 0.0131(5) Uani 1 1 d . . .
O10 O 0.5403(3) 0.4589(3) -0.1095(2) 0.0110(5) Uani 1 1 d . . .
O11 O 0.8171(3) 0.5833(3) 0.0670(2) 0.0126(5) Uani 1 1 d . . .
O12 O 0.6196(3) 0.6151(3) -0.2321(2) 0.0140(6) Uani 1 1 d . . .
O13 O 0.7440(4) 0.2709(3) -0.0429(3) 0.0172(6) 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
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'
Mo Mo -1.6832 0.6857 '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'
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
N1 Ag1 N4 175.39(14) . . ?
N3 Ag2 N2 170.70(15) . . ?
O2 Mo1 O4 105.91(15) . . ?
O2 Mo1 O7 96.18(13) . . ?
O4 Mo1 O7 101.68(13) . . ?
O2 Mo1 O12 101.71(13) . 2_665 ?
O4 Mo1 O12 93.59(12) . 2_665 ?
O7 Mo1 O12 152.30(12) . 2_665 ?
O2 Mo1 O10 93.09(12) . 2_665 ?
O4 Mo1 O10 158.01(14) . 2_665 ?
O7 Mo1 O10 86.85(11) . 2_665 ?
O12 Mo1 O10 71.34(10) 2_665 2_665 ?
O2 Mo1 O9 163.11(13) . . ?
O4 Mo1 O9 89.97(13) . . ?
O7 Mo1 O9 74.57(10) . . ?
O12 Mo1 O9 82.55(10) 2_665 . ?
O10 Mo1 O9 72.62(9) 2_665 . ?
O5 Mo2 O8 105.34(14) . . ?
O5 Mo2 O7 98.50(13) . . ?
O8 Mo2 O7 99.90(14) . . ?
O5 Mo2 O1 99.42(13) . 2_765 ?
O8 Mo2 O1 89.58(13) . 2_765 ?
O7 Mo2 O1 156.71(11) . 2_765 ?
O5 Mo2 O11 97.21(13) . . ?
O8 Mo2 O11 155.29(13) . . ?
O7 Mo2 O11 86.37(11) . . ?
O1 Mo2 O11 76.72(10) 2_765 . ?
O5 Mo2 O9 165.21(12) . . ?
O8 Mo2 O9 89.09(12) . . ?
O7 Mo2 O9 75.40(10) . . ?
O1 Mo2 O9 83.60(10) 2_765 . ?
O11 Mo2 O9 69.25(9) . . ?
O3 Mo3 O1 105.28(13) . . ?
O3 Mo3 O11 105.51(12) . . ?
O1 Mo3 O11 97.05(12) . . ?
O3 Mo3 O12 101.99(12) . . ?
O1 Mo3 O12 95.85(12) . . ?
O11 Mo3 O12 145.19(11) . . ?
O3 Mo3 O10 155.50(12) . . ?
O1 Mo3 O10 99.14(11) . . ?
O11 Mo3 O10 72.83(10) . . ?
O12 Mo3 O10 73.27(10) . . ?
O3 Mo3 O6 83.71(12) . 2_665 ?
O1 Mo3 O6 170.89(11) . 2_665 ?
O11 Mo3 O6 81.67(10) . 2_665 ?
O12 Mo3 O6 80.56(11) . 2_665 ?
O10 Mo3 O6 71.83(10) . 2_665 ?
O13 Mo4 O6 104.24(13) . . ?
O13 Mo4 O9 102.47(13) . . ?
O6 Mo4 O9 100.30(12) . . ?
O13 Mo4 O10 102.21(12) . . ?
O6 Mo4 O10 98.72(11) . . ?
O9 Mo4 O10 143.87(11) . . ?
O13 Mo4 O11 97.36(12) . . ?
O6 Mo4 O11 158.25(12) . . ?
O9 Mo4 O11 77.18(10) . . ?
O10 Mo4 O11 73.84(10) . . ?
O13 Mo4 O10 177.57(11) . 2_665 ?
O6 Mo4 O10 78.07(11) . 2_665 ?
O9 Mo4 O10 77.73(10) . 2_665 ?
O10 Mo4 O10 76.55(11) . 2_665 ?
O11 Mo4 O10 80.30(9) . 2_665 ?
N1 C1 N6 109.7(4) 1_454 . ?
N1 C1 H1A 125.2 1_454 . ?
N6 C1 H1A 125.2 . . ?
N5 C2 N4 109.5(4) . . ?
N5 C2 H2A 125.3 . . ?
N4 C2 H2A 125.3 . . ?
N2 C3 N1 113.3(4) . 1_454 ?
N2 C3 H3A 123.3 . . ?
N1 C3 H3A 123.3 1_454 . ?
N3 C4 N4 112.8(4) . . ?
N3 C4 H4A 123.6 . . ?
N4 C4 H4A 123.6 . . ?
C1 N1 C3 103.8(4) 1_656 1_656 ?
C1 N1 Ag1 131.1(3) 1_656 . ?
C3 N1 Ag1 124.9(3) 1_656 . ?
C3 N2 N6 103.6(3) . . ?
C3 N2 Ag2 125.7(3) . . ?
N6 N2 Ag2 126.5(3) . . ?
C4 N3 N5 103.7(3) . . ?
C4 N3 Ag2 129.7(3) . . ?
N5 N3 Ag2 125.3(3) . . ?
C2 N4 C4 103.8(3) . . ?
C2 N4 Ag1 130.2(3) . . ?
C4 N4 Ag1 126.0(3) . . ?
C2 N5 N3 110.3(3) . . ?
C2 N5 H5A 124.9 . . ?
N3 N5 H5A 124.9 . . ?
C1 N6 N2 109.6(3) . . ?
C1 N6 H6A 125.2 . . ?
N2 N6 H6A 125.2 . . ?
Mo3 O1 Mo2 170.14(15) . 2_765 ?
Mo4 O6 Mo3 114.93(13) . 2_665 ?
Mo2 O7 Mo1 116.21(14) . . ?
Mo4 O9 Mo2 108.80(12) . . ?
Mo4 O9 Mo1 111.55(12) . . ?
Mo2 O9 Mo1 90.59(10) . . ?
Mo4 O10 Mo3 102.08(10) . . ?
Mo4 O10 Mo1 151.72(14) . 2_665 ?
Mo3 O10 Mo1 94.75(9) . 2_665 ?
Mo4 O10 Mo4 103.45(11) . 2_665 ?
Mo3 O10 Mo4 95.13(10) . 2_665 ?
Mo1 O10 Mo4 97.42(9) 2_665 2_665 ?
Mo3 O11 Mo4 106.76(11) . . ?
Mo3 O11 Mo2 149.34(14) . . ?
Mo4 O11 Mo2 103.43(11) . . ?
Mo3 O12 Mo1 116.58(13) . 2_665 ?
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
Ag1 N1 2.130(4) . ?
Ag1 N4 2.132(3) . ?
Ag2 N3 2.184(3) . ?
Ag2 N2 2.200(3) . ?
Mo1 O2 1.696(3) . ?
Mo1 O4 1.698(3) . ?
Mo1 O7 1.937(3) . ?
Mo1 O12 1.997(3) 2_665 ?
Mo1 O10 2.253(2) 2_665 ?
Mo1 O9 2.305(3) . ?
Mo2 O5 1.692(3) . ?
Mo2 O8 1.702(3) . ?
Mo2 O7 1.910(3) . ?
Mo2 O1 2.072(3) 2_765 ?
Mo2 O11 2.173(2) . ?
Mo2 O9 2.291(3) . ?
Mo3 O3 1.696(3) . ?
Mo3 O1 1.772(3) . ?
Mo3 O11 1.894(3) . ?
Mo3 O12 1.894(2) . ?
Mo3 O10 2.247(2) . ?
Mo3 O6 2.266(3) 2_665 ?
Mo4 O13 1.692(3) . ?
Mo4 O6 1.765(3) . ?
Mo4 O9 1.889(3) . ?
Mo4 O10 1.942(2) . ?
Mo4 O11 2.166(3) . ?
Mo4 O10 2.371(3) 2_665 ?
C1 N1 1.330(6) 1_454 ?
C1 N6 1.326(5) . ?
C1 H1A 0.9300 . ?
C2 N5 1.321(5) . ?
C2 N4 1.327(5) . ?
C2 H2A 0.9300 . ?
C3 N2 1.313(5) . ?
C3 N1 1.358(5) 1_454 ?
C3 H3A 0.9300 . ?
C4 N3 1.312(5) . ?
C4 N4 1.366(5) . ?
C4 H4A 0.9300 . ?
N1 C1 1.330(6) 1_656 ?
N1 C3 1.358(5) 1_656 ?
N2 N6 1.360(5) . ?
N3 N5 1.350(5) . ?
N5 H5A 0.8600 . ?
N6 H6A 0.8600 . ?
O1 Mo2 2.072(3) 2_765 ?
O6 Mo3 2.266(3) 2_665 ?
O10 Mo1 2.253(2) 2_665 ?
O10 Mo4 2.371(3) 2_665 ?
O12 Mo1 1.997(3) 2_665 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5A O12 0.86 1.85 2.690(4) 165.6 2_675
N6 H6A O9 0.86 1.93 2.774(4) 167.8 2_665
C1 H1A O4 0.93 2.25 3.091(5) 149.3 1_454
C2 H2A O8 0.93 2.35 3.212(5) 154.5 2_776
C3 H3A O5 0.93 2.39 3.091(5) 131.8 2_675
C4 H4A O2 0.93 2.51 3.144(5) 126.0 .
