# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2013

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_global

data_c:\zh3g2\ztm2
#TrackingRef 'web_deposit_cif_file_0_SangenZhao_1355909112.ZnTeMoO6.CIF'


_audit_update_record             
;
2012-11-01 # Formatted by publCIF
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Mo O6 Te Zn'
_chemical_formula_weight         384.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'

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'

_cell_length_a                   5.0442(10)
_cell_length_b                   5.2642(11)
_cell_length_c                   8.9187(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     236.82(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    763
_cell_measurement_theta_min      3.87
_cell_measurement_theta_max      27.41

_exptl_crystal_description       plate-like
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    5.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             344
_exptl_absorpt_coefficient_mu    13.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_process_details   ?

_exptl_special_details           ?

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            1968
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         27.41
_reflns_number_total             549
_reflns_number_gt                485
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(10)
_refine_ls_number_reflns         549
_refine_ls_number_parameters     43
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.0856
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.0000 0.5000 0.52363(19) 0.0140(5) Uani 1 2 d S . .
Mo1 Mo 0.5000 0.5000 0.81013(14) 0.0129(4) Uani 1 2 d S . .
Te1 Te 0.0000 0.0000 0.74477(10) 0.0111(4) Uani 1 2 d S . .
O1 O 0.2223(19) 0.1742(17) 0.6090(12) 0.021(2) Uani 1 1 d . . .
O2 O 0.2392(19) 0.6792(16) 0.7114(11) 0.0154(19) Uani 1 1 d . . .
O3 O 0.3474(19) 0.2858(18) 0.9290(12) 0.022(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0131(9) 0.0130(9) 0.0158(9) 0.000 0.000 -0.0019(12)
Mo1 0.0109(6) 0.0119(7) 0.0158(7) 0.000 0.000 0.0027(9)
Te1 0.0105(5) 0.0101(5) 0.0127(6) 0.000 0.000 0.0003(6)
O1 0.019(5) 0.014(4) 0.030(5) 0.005(4) 0.007(5) 0.008(4)
O2 0.019(5) 0.009(4) 0.018(4) -0.002(4) 0.005(5) -0.001(3)
O3 0.022(5) 0.023(5) 0.023(5) -0.001(5) 0.008(5) -0.001(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Zn1 O1 2.050(10) 3_456 ?
Zn1 O1 2.050(10) 4_556 ?
Zn1 O1 2.186(9) 2_565 ?
Zn1 O1 2.186(9) . ?
Zn1 O2 2.269(10) . ?
Zn1 O2 2.269(10) 2_565 ?
Mo1 O3 1.729(10) 2_665 ?
Mo1 O3 1.729(10) . ?
Mo1 O2 1.843(9) . ?
Mo1 O2 1.843(9) 2_665 ?
Te1 O1 1.888(10) 2 ?
Te1 O1 1.888(10) . ?
Te1 O2 2.097(9) 2_565 ?
Te1 O2 2.097(9) 1_545 ?
O1 Zn1 2.050(10) 3_556 ?
O2 Te1 2.097(9) 1_565 ?

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 Zn1 O1 109.5(6) 3_456 4_556 ?
O1 Zn1 O1 101.6(3) 3_456 2_565 ?
O1 Zn1 O1 101.6(2) 4_556 2_565 ?
O1 Zn1 O1 101.6(2) 3_456 . ?
O1 Zn1 O1 101.6(3) 4_556 . ?
O1 Zn1 O1 139.3(6) 2_565 . ?
O1 Zn1 O2 167.2(4) 3_456 . ?
O1 Zn1 O2 82.9(4) 4_556 . ?
O1 Zn1 O2 71.9(3) 2_565 . ?
O1 Zn1 O2 78.3(4) . . ?
O1 Zn1 O2 82.9(4) 3_456 2_565 ?
O1 Zn1 O2 167.2(4) 4_556 2_565 ?
O1 Zn1 O2 78.3(4) 2_565 2_565 ?
O1 Zn1 O2 71.9(3) . 2_565 ?
O2 Zn1 O2 84.9(5) . 2_565 ?
O3 Mo1 O3 104.4(7) 2_665 . ?
O3 Mo1 O2 106.1(4) 2_665 . ?
O3 Mo1 O2 108.0(4) . . ?
O3 Mo1 O2 108.0(4) 2_665 2_665 ?
O3 Mo1 O2 106.1(4) . 2_665 ?
O2 Mo1 O2 122.9(6) . 2_665 ?
O1 Te1 O1 100.2(7) 2 . ?
O1 Te1 O2 87.6(4) 2 2_565 ?
O1 Te1 O2 81.9(4) . 2_565 ?
O1 Te1 O2 81.9(4) 2 1_545 ?
O1 Te1 O2 87.6(4) . 1_545 ?
O2 Te1 O2 163.7(5) 2_565 1_545 ?
Te1 O1 Zn1 124.0(5) . 3_556 ?
Te1 O1 Zn1 107.4(4) . . ?
Zn1 O1 Zn1 120.0(5) 3_556 . ?
Mo1 O2 Te1 139.0(5) . 1_565 ?
Mo1 O2 Zn1 121.3(4) . . ?
Te1 O2 Zn1 97.7(4) 1_565 . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.41
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.141
_refine_diff_density_min         -1.615
_refine_diff_density_rms         0.380
_database_code_depnum_ccdc_archive 'CCDC 916481'