#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:26:42 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180079 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/25/7052556.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_7052556
loop_
_publ_author_name
'Zhang, Chun-Jing'
'Pang, Hai-Jun'
'Tang, Qun'
'Wang, Hui-Yuan'
'Chen, Ya-Guang'
_publ_section_title
;
 Three 3D octamolybdate-based hybrids with 1D--3D
 CuI/CuII-bis(triazole) motifs: influence of the amount of Et3N
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              190
_journal_paper_doi               10.1039/c0nj00542h
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C20 H34 Cu4 Mo8 N12 O27'
_chemical_formula_weight         1896.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 120.191(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2950(10)
_cell_length_b                   20.1880(10)
_cell_length_c                   9.6130(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     2230.1(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4393
_diffrn_reflns_theta_full        25.74
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.133
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808.0
_exptl_crystal_size_max          0.1133
_exptl_crystal_size_mid          0.1121
_exptl_crystal_size_min          0.1110
_refine_diff_density_max         1.422
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.143
_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     174
_refine_ls_number_reflns         2202
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0320
_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)+(0.0254P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                1439
_reflns_number_total             2202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0NJ00542H.TXT
_cod_data_source_block           compound2
_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      'C2/m '
_cod_database_code               7052556
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Mo1 Mo 0.74719(6) 0.0000 0.43499(9) 0.0211(2) Uani 1 2 d S . .
Mo2 Mo 0.55633(5) -0.11277(2) 0.37461(7) 0.02032(15) Uani 1 1 d . . .
Mo3 Mo 0.36607(6) 0.0000 0.30983(8) 0.01692(19) Uani 1 2 d S . .
Cu1 Cu 0.5000 -0.27339(6) 0.5000 0.0472(4) Uani 1 2 d S . .
Cu2 Cu 0.0000 -0.30402(6) 0.0000 0.0383(3) Uani 1 2 d S . .
O1 O 0.7136(3) -0.09120(19) 0.4583(5) 0.0230(10) Uani 1 1 d . . .
O1W O 0.5000 0.0000 0.0000 0.084(4) Uani 1 4 d S . .
O2 O 0.5656(4) -0.1965(2) 0.4111(5) 0.0376(12) Uani 1 1 d . . .
O3 O 0.5529(4) 0.0000 0.4066(6) 0.0178(13) Uani 1 2 d S . .
O4 O 0.4053(3) 0.09331(18) 0.3655(5) 0.0190(9) Uani 1 1 d . . .
O5 O 0.8944(5) 0.0000 0.5218(8) 0.0359(17) Uani 1 2 d S . .
O6 O 0.5050(4) -0.1066(2) 0.1747(5) 0.0314(11) Uani 1 1 d . . .
O7 O 0.3226(5) 0.0000 0.1120(7) 0.0306(16) Uani 1 2 d S . .
O8 O 0.7634(5) 0.0000 0.6857(7) 0.0261(14) Uani 1 2 d S . .
O9 O 0.6984(5) 0.0000 0.2338(7) 0.0356(16) Uani 1 2 d S . .
N1 N 0.3535(4) -0.2991(3) 0.3113(7) 0.0343(14) Uani 1 1 d . . .
N2 N 0.1658(4) -0.3042(3) 0.1185(6) 0.0333(14) Uani 1 1 d . . .
N3 N 0.3340(4) -0.3532(3) 0.2223(6) 0.0316(13) Uani 1 1 d . . .
C1 C 0.5023(8) -0.3788(5) 0.1933(12) 0.102(3) Uani 1 1 d DU . .
H1A H 0.5290 -0.3344 0.2338 0.122 Uiso 1 1 calc R . .
H1B H 0.5701 -0.4073 0.2372 0.122 Uiso 1 1 calc R . .
C2 C 0.2511(6) -0.2706(4) 0.2466(8) 0.043(2) Uani 1 1 d . . .
H2A H 0.2379 -0.2311 0.2846 0.051 Uiso 1 1 calc R . .
C3 C 0.4246(6) -0.4019(4) 0.2536(9) 0.0462(19) Uani 1 1 d DU . .
H3A H 0.3885 -0.4434 0.2016 0.055 Uiso 1 1 calc R . .
H3B H 0.4708 -0.4100 0.3685 0.055 Uiso 1 1 calc R . .
C4 C 0.2241(5) -0.3575(3) 0.1125(8) 0.0333(17) Uani 1 1 d . . .
H4A H 0.1909 -0.3924 0.0404 0.040 Uiso 1 1 calc R . .
C5 C 0.4491(10) -0.3778(6) 0.0198(13) 0.103(4) Uani 1 1 d DU . .
H5A H 0.4014 -0.3384 -0.0241 0.123 Uiso 1 1 calc R . .
H5B H 0.4001 -0.4164 -0.0268 0.123 Uiso 1 1 calc R . .
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
O5 Mo1 O9 104.2(3) . . ?
O5 Mo1 O1 102.66(12) . 6 ?
O9 Mo1 O1 98.82(13) . 6 ?
O5 Mo1 O1 102.66(12) . . ?
O9 Mo1 O1 98.82(13) . . ?
O1 Mo1 O1 144.4(2) 6 . ?
O5 Mo1 O8 90.4(3) . . ?
O9 Mo1 O8 165.4(3) . . ?
O1 Mo1 O8 77.58(13) 6 . ?
O1 Mo1 O8 77.58(13) . . ?
O5 Mo1 O3 160.4(3) . . ?
O9 Mo1 O3 95.5(2) . . ?
O1 Mo1 O3 73.85(12) 6 . ?
O1 Mo1 O3 73.85(12) . . ?
O8 Mo1 O3 69.93(18) . . ?
O6 Mo2 O2 104.6(2) . . ?
O6 Mo2 O1 101.32(19) . . ?
O2 Mo2 O1 100.99(19) . . ?
O6 Mo2 O4 96.49(18) . 6 ?
O2 Mo2 O4 99.75(19) . 6 ?
O1 Mo2 O4 148.17(16) . 6 ?
O6 Mo2 O3 93.15(19) . . ?
O2 Mo2 O3 161.9(2) . . ?
O1 Mo2 O3 78.78(17) . . ?
O4 Mo2 O3 74.05(16) 6 . ?
O6 Mo2 O4 163.17(17) . 5_656 ?
O2 Mo2 O4 89.57(18) . 5_656 ?
O1 Mo2 O4 84.52(16) . 5_656 ?
O4 Mo2 O4 71.74(15) 6 5_656 ?
O3 Mo2 O4 72.34(16) . 5_656 ?
O7 Mo3 O8 104.2(3) . 5_656 ?
O7 Mo3 O4 101.64(12) . . ?
O8 Mo3 O4 97.10(12) 5_656 . ?
O7 Mo3 O4 101.64(12) . 6 ?
O8 Mo3 O4 97.10(12) 5_656 6 ?
O4 Mo3 O4 148.7(2) . 6 ?
O7 Mo3 O3 98.8(3) . . ?
O8 Mo3 O3 157.0(2) 5_656 . ?
O4 Mo3 O3 78.04(11) . . ?
O4 Mo3 O3 78.04(11) 6 . ?
O7 Mo3 O3 174.1(2) . 5_656 ?
O8 Mo3 O3 81.7(2) 5_656 5_656 ?
O4 Mo3 O3 77.36(12) . 5_656 ?
O4 Mo3 O3 77.36(12) 6 5_656 ?
O3 Mo3 O3 75.4(2) . 5_656 ?
N1 Cu1 N1 149.1(3) . 2_656 ?
N1 Cu1 O2 98.4(2) . 2_656 ?
N1 Cu1 O2 103.7(2) 2_656 2_656 ?
N1 Cu1 O2 103.7(2) . . ?
N1 Cu1 O2 98.4(2) 2_656 . ?
O2 Cu1 O2 87.9(2) 2_656 . ?
N2 Cu2 N2 179.8(3) . 2 ?
Mo2 O1 Mo1 116.36(19) . . ?
Mo2 O2 Cu1 141.9(3) . . ?
Mo3 O3 Mo2 92.17(13) . 6 ?
Mo3 O3 Mo2 92.17(13) . . ?
Mo2 O3 Mo2 163.4(3) 6 . ?
Mo3 O3 Mo3 104.6(2) . 5_656 ?
Mo2 O3 Mo3 97.21(12) 6 5_656 ?
Mo2 O3 Mo3 97.21(12) . 5_656 ?
Mo3 O3 Mo1 163.8(3) . . ?
Mo2 O3 Mo1 85.67(13) 6 . ?
Mo2 O3 Mo1 85.67(13) . . ?
Mo3 O3 Mo1 91.61(17) 5_656 . ?
Mo3 O4 Mo2 108.89(18) . 6 ?
Mo3 O4 Mo2 110.02(17) . 5_656 ?
Mo2 O4 Mo2 104.30(15) 6 5_656 ?
Mo3 O8 Mo1 116.8(3) 5_656 . ?
C2 N1 N3 103.6(5) . . ?
C2 N1 Cu1 129.6(5) . . ?
N3 N1 Cu1 126.7(4) . . ?
C4 N2 C2 101.6(5) . . ?
C4 N2 Cu2 119.6(4) . . ?
C2 N2 Cu2 136.5(5) . . ?
C4 N3 N1 110.6(5) . . ?
C4 N3 C3 126.4(6) . . ?
N1 N3 C3 123.0(5) . . ?
C5 C1 C3 114.8(9) . . ?
C5 C1 H1A 108.6 . . ?
C3 C1 H1A 108.6 . . ?
C5 C1 H1B 108.6 . . ?
C3 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
N1 C2 N2 113.8(6) . . ?
N1 C2 H2A 123.1 . . ?
N2 C2 H2A 123.1 . . ?
N3 C3 C1 111.6(6) . . ?
N3 C3 H3A 109.3 . . ?
C1 C3 H3A 109.3 . . ?
N3 C3 H3B 109.3 . . ?
C1 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N3 C4 N2 110.3(6) . . ?
N3 C4 H4A 124.8 . . ?
N2 C4 H4A 124.8 . . ?
C1 C5 C5 107.2(11) . 2_655 ?
C1 C5 H5A 110.3 . . ?
C5 C5 H5A 110.3 2_655 . ?
C1 C5 H5B 110.3 . . ?
C5 C5 H5B 110.3 2_655 . ?
H5A C5 H5B 108.5 . . ?
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 O5 1.698(6) . ?
Mo1 O9 1.703(6) . ?
Mo1 O1 1.934(4) 6 ?
Mo1 O1 1.934(4) . ?
Mo1 O8 2.310(6) . ?
Mo1 O3 2.457(5) . ?
Mo2 O6 1.690(4) . ?
Mo2 O2 1.718(4) . ?
Mo2 O1 1.876(4) . ?
Mo2 O4 2.005(4) 6 ?
Mo2 O3 2.3008(9) . ?
Mo2 O4 2.318(4) 5_656 ?
Mo3 O7 1.687(6) . ?
Mo3 O8 1.743(6) 5_656 ?
Mo3 O4 1.956(4) . ?
Mo3 O4 1.956(4) 6 ?
Mo3 O3 2.171(5) . ?
Mo3 O3 2.374(5) 5_656 ?
Cu1 N1 1.949(5) . ?
Cu1 N1 1.949(5) 2_656 ?
Cu1 O2 2.156(5) 2_656 ?
Cu1 O2 2.156(5) . ?
Cu2 N2 1.906(5) . ?
Cu2 N2 1.906(5) 2 ?
O3 Mo2 2.3008(9) 6 ?
O3 Mo3 2.374(5) 5_656 ?
O4 Mo2 2.005(4) 6 ?
O4 Mo2 2.318(4) 5_656 ?
O8 Mo3 1.743(6) 5_656 ?
N1 C2 1.311(8) . ?
N1 N3 1.331(7) . ?
N2 C4 1.344(8) . ?
N2 C2 1.363(8) . ?
N3 C4 1.305(7) . ?
N3 C3 1.464(8) . ?
C1 C5 1.448(9) . ?
C1 C3 1.492(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9300 . ?
C5 C5 1.58(2) 2_655 ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
