#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:12:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180381 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/50/7205057.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_7205057
loop_
_publ_author_name
'Li, Ming-Xing'
'Chen, Hui-Ling'
'Geng, Jin-Peng'
'He, Xiang'
'Shao, Min'
'Zhu, Shou-Rong'
'Wang, Zhao-Xi'
_publ_section_title
;
 Unprecedented cyclic [Mo6O19]2− cluster and five
 organic--inorganic hybrids based on polyoxomolybdates and
 4-amino-3,5-bis(pyridyl)-1,2,4-triazole
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1687
_journal_paper_doi               10.1039/c002063j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C24 H24 Mo8 N12 O26'
_chemical_formula_weight         1664.07
_chemical_name_systematic
;

?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.7030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6260(7)
_cell_length_b                   15.8212(10)
_cell_length_c                   12.8521(8)
_cell_measurement_reflns_used    7104
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.29
_cell_volume                     2123.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10770
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    2.390
_exptl_absorpt_correction_T_max  0.5864
_exptl_absorpt_correction_T_min  0.5341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0240
_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)+(0.0285P)²+3.0553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                3434
_reflns_number_total             3753
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C002063J.TXT
_cod_data_source_block           090226a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7205057
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.44916(3) 0.105283(19) 1.02223(2) 0.02181(9) Uani 1 1 d . . .
Mo2 Mo 0.23722(3) -0.04151(2) 0.99591(2) 0.02365(9) Uani 1 1 d . . .
Mo3 Mo 0.37598(3) -0.00838(2) 0.78077(2) 0.02536(9) Uani 1 1 d . . .
Mo4 Mo 0.40802(3) -0.13919(2) 1.19383(3) 0.03021(10) Uani 1 1 d . . .
C1 C 0.0948(6) 0.0623(3) 0.3090(4) 0.0546(14) Uani 1 1 d . . .
H1 H 0.0389 0.0304 0.2601 0.065 Uiso 1 1 calc R . .
C2 C 0.0613(5) 0.0848(3) 0.4018(3) 0.0460(11) Uani 1 1 d . . .
H2 H -0.0177 0.0686 0.4163 0.055 Uiso 1 1 calc R . .
C3 C 0.1453(4) 0.1323(3) 0.4754(3) 0.0339(9) Uani 1 1 d . . .
C4 C 0.2607(4) 0.1569(4) 0.4488(4) 0.0558(14) Uani 1 1 d . . .
H4 H 0.3181 0.1895 0.4957 0.067 Uiso 1 1 calc R . .
C5 C 0.2898(5) 0.1336(4) 0.3544(4) 0.0696(17) Uani 1 1 d . . .
H5 H 0.3666 0.1507 0.3361 0.083 Uiso 1 1 calc R . .
C6 C 0.1055(4) 0.1516(3) 0.5762(3) 0.0323(9) Uani 1 1 d . . .
C7 C 0.0958(4) 0.1910(2) 0.7361(3) 0.0313(9) Uani 1 1 d . . .
C8 C 0.1228(4) 0.2243(3) 0.8443(3) 0.0319(9) Uani 1 1 d . . .
C9 C 0.2070(4) 0.2892(3) 0.8797(3) 0.0369(9) Uani 1 1 d . . .
H9 H 0.2541 0.3146 0.8340 0.044 Uiso 1 1 calc R . .
C10 C 0.2203(4) 0.3156(3) 0.9820(4) 0.0475(12) Uani 1 1 d . . .
H10 H 0.2767 0.3593 1.0063 0.057 Uiso 1 1 calc R . .
C11 C 0.0722(5) 0.2168(4) 1.0176(4) 0.0581(14) Uani 1 1 d . . .
H11 H 0.0274 0.1925 1.0656 0.070 Uiso 1 1 calc R . .
C12 C 0.0552(5) 0.1883(3) 0.9169(4) 0.0485(11) Uani 1 1 d . . .
H12 H -0.0019 0.1443 0.8956 0.058 Uiso 1 1 calc R . .
N1 N 0.2072(4) 0.0858(3) 0.2875(3) 0.0548(11) Uani 1 1 d . . .
H1A H 0.2277 0.0698 0.2290 0.066 Uiso 1 1 calc R . .
N2 N 0.1671(3) 0.19864(19) 0.6581(2) 0.0270(7) Uani 1 1 d . . .
N3 N -0.0050(3) 0.1433(2) 0.7020(3) 0.0428(9) Uani 1 1 d . . .
N4 N 0.0009(3) 0.1192(2) 0.6006(3) 0.0420(9) Uani 1 1 d . . .
N5 N 0.2791(3) 0.2455(2) 0.6573(3) 0.0331(7) Uani 1 1 d . . .
H5A H 0.2648 0.3038 0.6557 0.040 Uiso 1 1 d R . .
H5B H 0.3374 0.2322 0.7151 0.040 Uiso 1 1 d R . .
N6 N 0.1531(4) 0.2794(3) 1.0473(3) 0.0529(11) Uani 1 1 d . . .
H6 H 0.1626 0.2974 1.1115 0.063 Uiso 1 1 calc R . .
O1 O 0.3707(2) 0.15445(17) 1.1085(2) 0.0330(6) Uani 1 1 d . . .
O2 O 0.6216(2) 0.09612(15) 1.10696(19) 0.0243(5) Uani 1 1 d . . .
O3 O 0.4836(2) 0.18411(16) 0.9378(2) 0.0305(6) Uani 1 1 d . . .
O4 O 0.3065(2) 0.05448(15) 0.92454(18) 0.0232(5) Uani 1 1 d . . .
O5 O 0.4185(2) 0.10389(16) 0.7523(2) 0.0315(6) Uani 1 1 d . . .
O6 O 0.4646(3) -0.06359(19) 0.7069(2) 0.0392(7) Uani 1 1 d . . .
O7 O 0.2227(3) -0.01694(19) 0.7148(2) 0.0384(7) Uani 1 1 d . . .
O8 O 0.1164(2) -0.07503(18) 0.9001(2) 0.0365(6) Uani 1 1 d . . .
O9 O 0.1677(3) 0.01611(19) 1.0820(2) 0.0370(7) Uani 1 1 d . . .
O10 O 0.2745(2) -0.14412(16) 1.0728(2) 0.0314(6) Uani 1 1 d . . .
O11 O 0.4444(2) -0.02143(15) 1.08620(19) 0.0229(5) Uani 1 1 d . . .
O12 O 0.3330(3) -0.0839(2) 1.2775(2) 0.0424(7) Uani 1 1 d . . .
O13 O 0.4150(3) -0.23921(18) 1.2438(2) 0.0437(7) 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'
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
O1 Mo1 O3 105.40(13) . . ?
O1 Mo1 O4 101.07(11) . . ?
O3 Mo1 O4 97.02(11) . . ?
O1 Mo1 O2 101.16(11) . . ?
O3 Mo1 O2 96.72(11) . . ?
O4 Mo1 O2 149.64(10) . . ?
O1 Mo1 O11 97.31(12) . . ?
O3 Mo1 O11 157.29(11) . . ?
O4 Mo1 O11 78.08(9) . . ?
O2 Mo1 O11 78.81(9) . . ?
O1 Mo1 O11 172.93(11) . 3_657 ?
O3 Mo1 O11 81.66(10) . 3_657 ?
O4 Mo1 O11 77.82(9) . 3_657 ?
O2 Mo1 O11 77.57(9) . 3_657 ?
O11 Mo1 O11 75.63(10) . 3_657 ?
O8 Mo2 O9 106.17(13) . . ?
O8 Mo2 O10 99.64(13) . . ?
O9 Mo2 O10 101.10(13) . . ?
O8 Mo2 O4 101.53(12) . . ?
O9 Mo2 O4 97.67(12) . . ?
O10 Mo2 O4 146.42(10) . . ?
O8 Mo2 O11 158.76(11) . . ?
O9 Mo2 O11 95.05(11) . . ?
O10 Mo2 O11 76.67(10) . . ?
O4 Mo2 O11 74.14(9) . . ?
O8 Mo2 O2 87.27(11) . 3_657 ?
O9 Mo2 O2 164.69(11) . 3_657 ?
O10 Mo2 O2 83.40(10) . 3_657 ?
O4 Mo2 O2 71.94(9) . 3_657 ?
O11 Mo2 O2 71.57(8) . 3_657 ?
O7 Mo3 O6 105.06(14) . . ?
O7 Mo3 O5 102.76(13) . . ?
O6 Mo3 O5 101.44(13) . . ?
O7 Mo3 O2 100.83(12) . 3_657 ?
O6 Mo3 O2 96.46(12) . 3_657 ?
O5 Mo3 O2 145.36(11) . 3_657 ?
O7 Mo3 O4 90.82(11) . . ?
O6 Mo3 O4 162.01(11) . . ?
O5 Mo3 O4 82.80(10) . . ?
O2 Mo3 O4 71.83(9) 3_657 . ?
O7 Mo3 O11 161.78(12) . 3_657 ?
O6 Mo3 O11 92.88(11) . 3_657 ?
O5 Mo3 O11 76.20(10) . 3_657 ?
O2 Mo3 O11 73.49(9) 3_657 3_657 ?
O4 Mo3 O11 70.97(8) . 3_657 ?
O12 Mo4 O13 103.42(15) . . ?
O12 Mo4 O10 99.95(13) . . ?
O13 Mo4 O10 104.10(13) . . ?
O12 Mo4 O5 98.84(13) . 3_657 ?
O13 Mo4 O5 99.32(13) . 3_657 ?
O10 Mo4 O5 145.47(11) . 3_657 ?
O12 Mo4 O3 166.65(12) . 3_657 ?
O13 Mo4 O3 89.86(12) . 3_657 ?
O10 Mo4 O3 77.76(10) . 3_657 ?
O5 Mo4 O3 77.29(10) 3_657 3_657 ?
O12 Mo4 O11 96.37(12) . . ?
O13 Mo4 O11 160.03(12) . . ?
O10 Mo4 O11 74.66(9) . . ?
O5 Mo4 O11 74.67(9) 3_657 . ?
O3 Mo4 O11 70.30(9) 3_657 . ?
N1 C1 C2 120.2(4) . . ?
N1 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C1 C2 C3 120.0(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 117.9(4) . . ?
C4 C3 C6 124.8(4) . . ?
C2 C3 C6 117.3(4) . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 119.6(5) . . ?
N1 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
N4 C6 N2 109.7(4) . . ?
N4 C6 C3 121.6(4) . . ?
N2 C6 C3 128.6(4) . . ?
N3 C7 N2 109.4(3) . . ?
N3 C7 C8 121.7(4) . . ?
N2 C7 C8 128.8(4) . . ?
C9 C8 C12 117.7(4) . . ?
C9 C8 C7 125.4(4) . . ?
C12 C8 C7 116.9(4) . . ?
C10 C9 C8 119.3(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N6 C10 C9 120.4(5) . . ?
N6 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
N6 C11 C12 119.5(5) . . ?
N6 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C8 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
C8 C12 H12 119.7 . . ?
C1 N1 C5 122.1(4) . . ?
C1 N1 H1A 118.9 . . ?
C5 N1 H1A 118.9 . . ?
C6 N2 C7 105.5(3) . . ?
C6 N2 N5 124.9(3) . . ?
C7 N2 N5 129.5(3) . . ?
C7 N3 N4 107.3(3) . . ?
C6 N4 N3 107.9(3) . . ?
N2 N5 H5A 112.7 . . ?
N2 N5 H5B 109.0 . . ?
H5A N5 H5B 109.4 . . ?
C11 N6 C10 122.6(4) . . ?
C11 N6 H6 118.7 . . ?
C10 N6 H6 118.7 . . ?
Mo1 O2 Mo3 109.78(11) . 3_657 ?
Mo1 O2 Mo2 110.20(11) . 3_657 ?
Mo3 O2 Mo2 103.17(10) 3_657 3_657 ?
Mo1 O3 Mo4 115.15(12) . 3_657 ?
Mo1 O4 Mo2 109.15(11) . . ?
Mo1 O4 Mo3 111.22(10) . . ?
Mo2 O4 Mo3 103.81(10) . . ?
Mo3 O5 Mo4 116.83(13) . 3_657 ?
Mo4 O10 Mo2 116.19(13) . . ?
Mo1 O11 Mo2 91.36(8) . . ?
Mo1 O11 Mo1 104.37(10) . 3_657 ?
Mo2 O11 Mo1 98.19(9) . 3_657 ?
Mo1 O11 Mo3 90.99(8) . 3_657 ?
Mo2 O11 Mo3 163.15(12) . 3_657 ?
Mo1 O11 Mo3 97.38(8) 3_657 3_657 ?
Mo1 O11 Mo4 162.74(12) . . ?
Mo2 O11 Mo4 86.68(8) . . ?
Mo1 O11 Mo4 92.88(8) 3_657 . ?
Mo3 O11 Mo4 86.14(8) 3_657 . ?
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
Mo1 O1 1.695(3) . ?
Mo1 O3 1.736(3) . ?
Mo1 O4 1.953(2) . ?
Mo1 O2 1.956(2) . ?
Mo1 O11 2.171(2) . ?
Mo1 O11 2.359(2) 3_657 ?
Mo2 O8 1.691(3) . ?
Mo2 O9 1.705(3) . ?
Mo2 O10 1.904(3) . ?
Mo2 O4 1.985(2) . ?
Mo2 O11 2.312(2) . ?
Mo2 O2 2.341(2) 3_657 ?
Mo3 O7 1.696(3) . ?
Mo3 O6 1.698(3) . ?
Mo3 O5 1.885(3) . ?
Mo3 O2 1.999(2) 3_657 ?
Mo3 O4 2.336(2) . ?
Mo3 O11 2.361(2) 3_657 ?
Mo4 O12 1.696(3) . ?
Mo4 O13 1.704(3) . ?
Mo4 O10 1.902(3) . ?
Mo4 O5 1.927(3) 3_657 ?
Mo4 O3 2.327(3) 3_657 ?
Mo4 O11 2.394(2) . ?
C1 N1 1.327(7) . ?
C1 C2 1.354(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.394(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(6) . ?
C3 C6 1.468(6) . ?
C4 C5 1.358(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.342(7) . ?
C5 H5 0.9300 . ?
C6 N4 1.314(5) . ?
C6 N2 1.354(5) . ?
C7 N3 1.318(5) . ?
C7 N2 1.369(5) . ?
C7 C8 1.465(5) . ?
C8 C9 1.382(6) . ?
C8 C12 1.400(6) . ?
C9 C10 1.362(6) . ?
C9 H9 0.9300 . ?
C10 N6 1.329(6) . ?
C10 H10 0.9300 . ?
C11 N6 1.320(7) . ?
C11 C12 1.351(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
N1 H1A 0.8600 . ?
N2 N5 1.404(4) . ?
N3 N4 1.370(5) . ?
N5 H5A 0.9348 . ?
N5 H5B 0.8994 . ?
N6 H6 0.8600 . ?
O2 Mo3 1.999(2) 3_657 ?
O2 Mo2 2.341(2) 3_657 ?
O3 Mo4 2.327(3) 3_657 ?
O5 Mo4 1.927(3) 3_657 ?
O11 Mo1 2.359(2) 3_657 ?
O11 Mo3 2.361(2) 3_657 ?
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 H5B O13 0.90 2.59 3.264(4) 132.6 3_657
N5 H5B O5 0.90 2.22 2.834(4) 124.8 .
N5 H5A O8 0.93 2.47 3.185(4) 133.0 2_556
N5 H5A O2 0.93 2.20 3.016(4) 144.7 4_565
N6 H6 O12 0.86 2.35 3.105(5) 146.2 2_557
N6 H6 O13 0.86 2.25 2.922(5) 135.4 2_557
N1 H1A O9 0.86 2.06 2.821(5) 146.9 1_554
