#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:04:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180410 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/79/7207940.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_7207940
loop_
_publ_author_name
'Zhang, Junjie'
'Zhang, Zhonghan'
'Sun, Youxuan'
'Zhang, Chengqian'
'Zhang, Shaojun'
'Liu, Yang'
'Tao, Xutang'
_publ_section_title
;
 MgTeMoO6: A neutral layered material showing strong second-harmonic
 generation
;
_journal_issue                   19
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              9921
_journal_paper_doi               10.1039/c2jm30953j
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         'Mg Mo O6 Te'
_chemical_formula_sum            'Mg Mo O6 Te'
_chemical_formula_weight         343.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.03780(10)
_cell_length_b                   5.26910(10)
_cell_length_c                   8.8985(2)
_cell_measurement_reflns_used    1049
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      4.50
_cell_volume                     236.208(8)
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker APEX2 CCD area-detector diffractometer'
_diffrn_measurement_method       'φ and ω 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  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1329
_diffrn_reflns_theta_full        27.36
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.907
_exptl_absorpt_correction_T_max  0.7760
_exptl_absorpt_correction_T_min  0.5011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       0.0285(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0150
_refine_ls_R_factor_gt           0.0149
_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)+(0.0210P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0373
_reflns_number_gt                527
_reflns_number_total             534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm30953j.txt
_cod_data_source_block           xx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               7207940
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'
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
Te Te 0.0000 0.0000 0.24334(3) 0.00656(12) Uani 1 2 d S
Mo Mo 0.0000 0.0000 0.69134(4) 0.00827(12) Uani 1 2 d S
Mg Mg 0.0000 0.5000 0.03086(16) 0.0093(3) Uani 1 2 d S
O1 O 0.2219(5) 0.1697(5) 0.1058(3) 0.0105(5) Uani 1 1 d .
O2 O 0.2351(5) 0.6741(6) 0.2052(3) 0.0110(5) Uani 1 1 d .
O3 O 0.3539(6) 0.2854(5) 0.4250(3) 0.0153(6) 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
Te 0.00579(17) 0.00598(16) 0.00789(17) 0.000 0.000 0.00029(18)
Mo 0.00604(19) 0.00853(19) 0.0102(2) 0.000 0.000 -0.0028(3)
Mg 0.0079(7) 0.0082(7) 0.0118(8) 0.000 0.000 -0.0005(11)
O1 0.0096(12) 0.0080(11) 0.0140(12) 0.0040(12) 0.0046(13) 0.0010(9)
O2 0.0090(14) 0.0119(12) 0.0121(13) -0.0006(11) -0.0023(12) 0.0036(10)
O3 0.0138(14) 0.0158(14) 0.0164(16) 0.0010(12) 0.0010(12) -0.0017(13)
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'
Mg Mg 0.0486 0.0363 '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'
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
O1 Te O1 98.96(18) 2 .
O1 Te O2 80.93(10) 2 1_545
O1 Te O2 87.06(11) . 1_545
O1 Te O2 87.06(11) 2 2_565
O1 Te O2 80.93(10) . 2_565
O2 Te O2 161.50(15) 1_545 2_565
O1 Te Mg 40.13(8) 2 1_545
O1 Te Mg 90.40(9) . 1_545
O2 Te Mg 41.08(7) 1_545 1_545
O2 Te Mg 124.50(8) 2_565 1_545
O1 Te Mg 90.40(9) 2 .
O1 Te Mg 40.13(8) . .
O2 Te Mg 124.50(8) 1_545 .
O2 Te Mg 41.08(7) 2_565 .
Mg Te Mg 108.67(4) 1_545 .
O3 Mo O3 105.0(2) 3_546 4_456
O3 Mo O2 108.56(13) 3_546 3_546
O3 Mo O2 106.48(13) 4_456 3_546
O3 Mo O2 106.48(13) 3_546 4_456
O3 Mo O2 108.56(13) 4_456 4_456
O2 Mo O2 120.75(17) 3_546 4_456
O1 Mg O1 107.61(17) 4_455 3
O1 Mg O2 169.45(12) 4_455 .
O1 Mg O2 82.33(11) 3 .
O1 Mg O2 82.33(11) 4_455 2_565
O1 Mg O2 169.45(12) 3 2_565
O2 Mg O2 88.01(16) . 2_565
O1 Mg O1 100.32(7) 4_455 2_565
O1 Mg O1 100.57(7) 3 2_565
O2 Mg O1 73.81(10) . 2_565
O2 Mg O1 80.64(11) 2_565 2_565
O1 Mg O1 100.57(7) 4_455 .
O1 Mg O1 100.32(7) 3 .
O2 Mg O1 80.64(11) . .
O2 Mg O1 73.81(10) 2_565 .
O1 Mg O1 144.25(17) 2_565 .
O1 Mg Te 134.20(8) 4_455 1_565
O1 Mg Te 89.52(8) 3 1_565
O2 Mg Te 40.09(7) . 1_565
O2 Mg Te 85.77(9) 2_565 1_565
O1 Mg Te 33.95(7) 2_565 1_565
O1 Mg Te 118.14(9) . 1_565
O1 Mg Te 89.52(8) 4_455 .
O1 Mg Te 134.20(8) 3 .
O2 Mg Te 85.77(9) . .
O2 Mg Te 40.09(7) 2_565 .
O1 Mg Te 118.14(9) 2_565 .
O1 Mg Te 33.95(7) . .
Te Mg Te 108.67(4) 1_565 .
O1 Mg Mg 30.33(8) 4_455 3_445
O1 Mg Mg 133.41(10) 3 3_445
O2 Mg Mg 141.87(10) . 3_445
O2 Mg Mg 55.10(8) 2_565 3_445
O1 Mg Mg 105.46(7) 2_565 3_445
O1 Mg Mg 79.92(7) . 3_445
Te Mg Mg 131.88(4) 1_565 3_445
Te Mg Mg 60.41(2) . 3_445
O1 Mg Mg 133.41(10) 4_455 3
O1 Mg Mg 30.33(8) 3 3
O2 Mg Mg 55.10(8) . 3
O2 Mg Mg 141.87(10) 2_565 3
O1 Mg Mg 79.92(7) 2_565 3
O1 Mg Mg 105.46(7) . 3
Te Mg Mg 60.41(2) 1_565 3
Te Mg Mg 131.88(4) . 3
Mg Mg Mg 162.86(9) 3_445 3
O1 Mg Mg 75.97(8) 4_455 3_455
O1 Mg Mg 93.81(8) 3 3_455
O2 Mg Mg 100.28(8) . 3_455
O2 Mg Mg 92.06(7) 2_565 3_455
O1 Mg Mg 28.59(7) 2_565 3_455
O1 Mg Mg 165.83(8) . 3_455
Te Mg Mg 60.41(2) 1_565 3_455
Te Mg Mg 131.88(4) . 3_455
Mg Mg Mg 91.241(13) 3_445 3_455
Mg Mg Mg 86.212(12) 3 3_455
O1 Mg Mg 93.81(8) 4_455 3_545
O1 Mg Mg 75.97(8) 3 3_545
O2 Mg Mg 92.06(7) . 3_545
O2 Mg Mg 100.28(8) 2_565 3_545
O1 Mg Mg 165.83(8) 2_565 3_545
O1 Mg Mg 28.59(7) . 3_545
Te Mg Mg 131.88(4) 1_565 3_545
Te Mg Mg 60.41(2) . 3_545
Mg Mg Mg 86.212(12) 3_445 3_545
Mg Mg Mg 91.241(13) 3 3_545
Mg Mg Mg 162.86(9) 3_455 3_545
Te O1 Mg 125.54(14) . 3_545
Te O1 Mg 105.92(11) . .
Mg O1 Mg 121.09(14) 3_545 .
Mo O2 Te 136.23(15) 3_556 1_565
Mo O2 Mg 122.65(15) 3_556 .
Te O2 Mg 98.83(10) 1_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Te O1 1.883(3) 2
Te O1 1.883(3) .
Te O2 2.114(3) 1_545
Te O2 2.114(3) 2_565
Te Mg 3.2428(8) 1_545
Te Mg 3.2428(8) .
Mo O3 1.701(3) 3_546
Mo O3 1.701(3) 4_456
Mo O2 1.863(3) 3_546
Mo O2 1.863(3) 4_456
Mg O1 2.060(3) 4_455
Mg O1 2.060(3) 3
Mg O2 2.156(3) .
Mg O2 2.156(3) 2_565
Mg O1 2.173(3) 2_565
Mg O1 2.173(3) .
Mg Te 3.2428(8) 1_565
Mg Mg 3.6861(4) 3_445
Mg Mg 3.6861(4) 3
Mg Mg 3.6861(4) 3_455
Mg Mg 3.6861(4) 3_545
O1 Mg 2.060(3) 3_545
O2 Mo 1.863(3) 3_556
O2 Te 2.114(3) 1_565
O3 Mo 1.701(3) 3_556
