#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:12:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180381 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/50/7205059.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_7205059
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            'C12 H12 Cu Mo N6 O5'
_chemical_formula_weight         479.76
_chemical_name_systematic
;

?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 92.640(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9052(6)
_cell_length_b                   17.6030(10)
_cell_length_c                   7.8921(4)
_cell_measurement_reflns_used    1138
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.77
_cell_measurement_theta_min      2.31
_cell_volume                     1513.39(14)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8029
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    2.275
_exptl_absorpt_correction_T_max  0.8045
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0448
_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)+(0.0418P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                1917
_reflns_number_total             2670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C002063J.TXT
_cod_data_source_block           08102103
_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)/c
_cod_database_code               7205059
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.71301(7) 0.37561(4) 0.96547(9) 0.0233(2) Uani 1 1 d . . .
Mo1 Mo 0.80160(5) 0.17520(3) 1.06520(6) 0.02375(18) Uani 1 1 d . . .
C1 C -0.1471(6) 0.0106(3) 0.6689(8) 0.0283(15) Uani 1 1 d . . .
H1 H -0.2205 -0.0163 0.6595 0.034 Uiso 1 1 calc R . .
C2 C -0.0474(6) -0.0215(3) 0.7585(8) 0.0334(16) Uani 1 1 d . . .
H2 H -0.0537 -0.0691 0.8089 0.040 Uiso 1 1 calc R . .
C3 C 0.0618(6) 0.0188(3) 0.7712(8) 0.0326(16) Uani 1 1 d . . .
H3 H 0.1295 -0.0008 0.8323 0.039 Uiso 1 1 calc R . .
C4 C 0.0688(6) 0.0887(3) 0.6917(7) 0.0259(15) Uani 1 1 d . . .
C5 C -0.0341(6) 0.1176(3) 0.6049(7) 0.0263(15) Uani 1 1 d . . .
H5 H -0.0292 0.1646 0.5519 0.032 Uiso 1 1 calc R . .
C6 C 0.1855(6) 0.1285(3) 0.6930(7) 0.0273(15) Uani 1 1 d . . .
C7 C 0.3259(6) 0.2176(4) 0.7000(7) 0.0278(15) Uani 1 1 d . . .
C8 C 0.3852(5) 0.2918(3) 0.7101(7) 0.0233(14) Uani 1 1 d . . .
C9 C 0.3395(6) 0.3558(4) 0.6276(8) 0.0306(16) Uani 1 1 d . . .
H9 H 0.2649 0.3534 0.5659 0.037 Uiso 1 1 calc R . .
C10 C 0.4032(6) 0.4224(3) 0.6362(8) 0.0303(16) Uani 1 1 d . . .
H10 H 0.3744 0.4650 0.5771 0.036 Uiso 1 1 calc R . .
C11 C 0.5113(6) 0.4256(4) 0.7343(8) 0.0315(16) Uani 1 1 d . . .
H11 H 0.5530 0.4716 0.7441 0.038 Uiso 1 1 calc R . .
C12 C 0.4970(6) 0.2988(3) 0.8019(7) 0.0249(14) Uani 1 1 d . . .
H12 H 0.5304 0.2561 0.8557 0.030 Uiso 1 1 calc R . .
N1 N -0.1407(4) 0.0794(3) 0.5953(6) 0.0227(12) Uani 1 1 d . . .
N2 N 0.2920(5) 0.0951(3) 0.6748(7) 0.0341(14) Uani 1 1 d . . .
N3 N 0.2027(5) 0.2054(3) 0.7102(6) 0.0246(12) Uani 1 1 d . . .
N5 N 0.3805(5) 0.1516(3) 0.6769(7) 0.0334(14) Uani 1 1 d . . .
N6 N 0.5582(5) 0.3647(3) 0.8158(6) 0.0277(13) Uani 1 1 d . . .
O2 O 0.7185(4) 0.2595(2) 1.0549(6) 0.0391(12) Uani 1 1 d . . .
O3 O 0.7237(4) 0.1056(3) 0.9450(5) 0.0451(13) Uani 1 1 d . . .
O4 O 0.8166(4) 0.1429(2) 1.2796(5) 0.0320(11) Uani 1 1 d . . .
O5 O 0.9501(4) 0.1898(3) 0.9924(6) 0.0420(12) Uani 1 1 d . . .
O1 O 0.6096(5) 0.4104(3) 1.1474(6) 0.0287(11) Uani 1 1 d . . .
N4 N 0.1174(5) 0.2605(3) 0.7621(7) 0.0363(14) Uani 1 1 d . . .
H4A H 0.1421 0.3054 0.7901 0.044 Uiso 1 1 calc R . .
H4B H 0.0409 0.2491 0.7657 0.044 Uiso 1 1 calc R . .
H1W H 0.559(6) 0.385(3) 1.180(8) 0.02(2) Uiso 1 1 d . . .
H2W H 0.644(7) 0.403(4) 1.250(9) 0.05(3) Uiso 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'
Cu Cu 0.3201 1.2651 '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
O4 Cu1 O1 171.63(19) 4_565 . ?
O4 Cu1 N1 88.60(18) 4_565 4_666 ?
O1 Cu1 N1 88.5(2) . 4_666 ?
O4 Cu1 N6 92.41(19) 4_565 . ?
O1 Cu1 N6 88.0(2) . . ?
N1 Cu1 N6 162.2(2) 4_666 . ?
O4 Cu1 O2 94.58(18) 4_565 . ?
O1 Cu1 O2 93.69(19) . . ?
N1 Cu1 O2 101.31(19) 4_666 . ?
N6 Cu1 O2 96.35(19) . . ?
O2 Mo1 O3 109.5(2) . . ?
O2 Mo1 O5 110.2(2) . . ?
O3 Mo1 O5 110.9(2) . . ?
O2 Mo1 O4 109.9(2) . . ?
O3 Mo1 O4 108.2(2) . . ?
O5 Mo1 O4 108.1(2) . . ?
N1 C1 C2 122.0(6) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 118.5(6) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 119.3(6) . . ?
C5 C4 C6 121.2(6) . . ?
C3 C4 C6 119.4(6) . . ?
N1 C5 C4 121.7(6) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
N2 C6 N3 109.6(5) . . ?
N2 C6 C4 124.2(6) . . ?
N3 C6 C4 126.2(6) . . ?
N5 C7 N3 108.7(5) . . ?
N5 C7 C8 126.4(6) . . ?
N3 C7 C8 124.9(6) . . ?
C9 C8 C12 117.4(6) . . ?
C9 C8 C7 123.7(6) . . ?
C12 C8 C7 118.8(6) . . ?
C10 C9 C8 120.4(6) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 118.8(6) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
N6 C11 C10 122.3(6) . . ?
N6 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
N6 C12 C8 122.6(6) . . ?
N6 C12 H12 118.7 . . ?
C8 C12 H12 118.7 . . ?
C5 N1 C1 119.2(5) . . ?
C5 N1 Cu1 119.7(4) . 4_465 ?
C1 N1 Cu1 121.1(4) . 4_465 ?
C6 N2 N5 107.2(5) . . ?
C7 N3 C6 106.2(5) . . ?
C7 N3 N4 124.8(5) . . ?
C6 N3 N4 127.9(5) . . ?
C7 N5 N2 108.4(5) . . ?
C11 N6 C12 118.4(6) . . ?
C11 N6 Cu1 119.6(4) . . ?
C12 N6 Cu1 121.9(4) . . ?
Mo1 O2 Cu1 146.0(3) . . ?
Mo1 O4 Cu1 138.3(2) . 4_566 ?
Cu1 O1 H1W 121(5) . . ?
Cu1 O1 H2W 113(5) . . ?
H1W O1 H2W 84(6) . . ?
N3 N4 H4A 120.0 . . ?
N3 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
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
Cu1 O4 1.920(4) 4_565 ?
Cu1 O1 1.964(5) . ?
Cu1 N1 2.017(5) 4_666 ?
Cu1 N6 2.024(5) . ?
Cu1 O2 2.163(4) . ?
Mo1 O2 1.738(4) . ?
Mo1 O3 1.746(4) . ?
Mo1 O5 1.761(5) . ?
Mo1 O4 1.785(4) . ?
C1 N1 1.347(7) . ?
C1 C2 1.390(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(8) . ?
C4 C6 1.452(8) . ?
C5 N1 1.342(7) . ?
C5 H5 0.9300 . ?
C6 N2 1.315(8) . ?
C6 N3 1.374(7) . ?
C7 N5 1.321(8) . ?
C7 N3 1.367(7) . ?
C7 C8 1.459(8) . ?
C8 C9 1.382(8) . ?
C8 C12 1.395(8) . ?
C9 C10 1.364(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(8) . ?
C10 H10 0.9300 . ?
C11 N6 1.339(7) . ?
C11 H11 0.9300 . ?
C12 N6 1.340(7) . ?
C12 H12 0.9300 . ?
N1 Cu1 2.017(5) 4_465 ?
N2 N5 1.387(7) . ?
N3 N4 1.417(7) . ?
O4 Cu1 1.920(4) 4_566 ?
O1 H1W 0.77(6) . ?
O1 H2W 0.88(7) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
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
O1 H1W N5 0.77(6) 2.05(6) 2.746(7) 152(6) 4_566
O1 H2W O3 0.88(7) 1.74(7) 2.622(6) 174(7) 4_566
N4 H4B O5 0.86 2.57 2.876(7) 102.2 4_465
N4 H4B O5 0.86 2.33 2.914(7) 125.2 1_455
