#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:34:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179507 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/04/4340405.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_4340405
loop_
_publ_author_name
'Shen, Yue-Ling'
'Jiang, Hai-Long'
'Xu, Jian'
'Mao, Jiang-Gao'
'Cheah, Kok Wai'
_publ_section_title
;
 Luminescent lanthanide selenites and tellurites decorated by MoO4
 tetrahedra or MoO6 octahedra: Nd2MoSe2O10, Gd2MoSe3O12, La2MoTe3O12, and
 Nd2MoTe3O12.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9314
_journal_page_last               9321
_journal_paper_doi               10.1021/ic051376m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Mo Nd2 O12 Te3'
_chemical_formula_weight         959.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7014(15)
_cell_length_b                   11.3590(11)
_cell_length_c                   5.3230(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1070.30(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       'narrow frame method'
_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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8135
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    18.787
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    5.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.425
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0325
_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)+(0.0278P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                1278
_reflns_number_total             1385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051376msi20050811_082809.cif
_cod_data_source_block           Nd2MoTe3O12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi Scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4340405
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
Nd1 Nd 0.436773(18) 0.07760(2) 0.75403(5) 0.00702(11) Uani 1 1 d .
Mo1 Mo 0.31822(4) 0.2500 0.26261(12) 0.00743(16) Uani 1 2 d S
Te1 Te 0.67190(3) 0.09009(3) 0.73101(7) 0.00913(12) Uani 1 1 d .
Te2 Te 0.54767(3) 0.2500 0.28297(9) 0.00656(13) Uani 1 2 d S
O1 O 0.2272(3) 0.2500 0.1513(10) 0.0187(14) Uani 1 2 d S
O2 O 0.3765(3) 0.2500 -0.0149(9) 0.0110(12) Uani 1 2 d S
O3 O 0.3263(2) 0.1228(3) 0.4567(7) 0.0141(9) Uani 1 1 d .
O4 O 0.6614(2) 0.0163(3) 1.0364(7) 0.0146(9) Uani 1 1 d .
O5 O 0.5751(2) 0.0659(3) 0.5899(7) 0.0108(9) Uani 1 1 d .
O6 O 0.6445(3) 0.2500 0.8518(9) 0.0129(13) Uani 1 2 d S
O7 O 0.4654(3) 0.2500 0.5128(9) 0.0115(12) Uani 1 2 d S
O8 O 0.5109(2) 0.1185(3) 0.1060(7) 0.0108(8) 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
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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
O4 Nd1 O8 97.25(13) 5_657 1_556
O4 Nd1 O7 142.24(16) 5_657 .
O8 Nd1 O7 98.55(15) 1_556 .
O4 Nd1 O5 89.38(13) 5_657 5_656
O8 Nd1 O5 141.00(13) 1_556 5_656
O7 Nd1 O5 99.25(13) . 5_656
O4 Nd1 O8 74.19(13) 5_657 5_656
O8 Nd1 O8 74.47(13) 1_556 5_656
O7 Nd1 O8 143.29(16) . 5_656
O5 Nd1 O8 70.52(12) 5_656 5_656
O4 Nd1 O2 78.93(14) 5_657 1_556
O8 Nd1 O2 72.24(15) 1_556 1_556
O7 Nd1 O2 73.68(14) . 1_556
O5 Nd1 O2 146.41(16) 5_656 1_556
O8 Nd1 O2 133.59(13) 5_656 1_556
O4 Nd1 O3 79.54(13) 5_657 .
O8 Nd1 O3 152.04(13) 1_556 .
O7 Nd1 O3 70.56(16) . .
O5 Nd1 O3 66.96(13) 5_656 .
O8 Nd1 O3 129.63(12) 5_656 .
O2 Nd1 O3 79.91(15) 1_556 .
O4 Nd1 O5 147.22(13) 5_657 .
O8 Nd1 O5 75.57(13) 1_556 .
O7 Nd1 O5 70.31(15) . .
O5 Nd1 O5 78.27(14) 5_656 .
O8 Nd1 O5 73.07(12) 5_656 .
O2 Nd1 O5 126.55(14) 1_556 .
O3 Nd1 O5 121.31(12) . .
O4 Nd1 Nd1 84.17(9) 5_657 5_657
O8 Nd1 Nd1 38.94(9) 1_556 5_657
O7 Nd1 Nd1 127.78(14) . 5_657
O5 Nd1 Nd1 104.55(9) 5_656 5_657
O8 Nd1 Nd1 35.53(8) 5_656 5_657
O2 Nd1 Nd1 105.42(11) 1_556 5_657
O3 Nd1 Nd1 161.58(9) . 5_657
O5 Nd1 Nd1 70.11(8) . 5_657
O4 Nd1 Nd1 117.33(10) 5_657 7_565
O8 Nd1 Nd1 78.53(9) 1_556 7_565
O7 Nd1 Nd1 35.18(10) . 7_565
O5 Nd1 Nd1 131.49(8) 5_656 7_565
O8 Nd1 Nd1 151.91(8) 5_656 7_565
O2 Nd1 Nd1 39.75(9) 1_556 7_565
O3 Nd1 Nd1 78.46(8) . 7_565
O5 Nd1 Nd1 92.93(8) . 7_565
Nd1 Nd1 Nd1 117.100(9) 5_657 7_565
O4 Nd1 Nd1 123.39(10) 5_657 5_656
O8 Nd1 Nd1 108.75(10) 1_556 5_656
O7 Nd1 Nd1 82.95(10) . 5_656
O5 Nd1 Nd1 40.45(10) 5_656 5_656
O8 Nd1 Nd1 66.31(9) 5_656 5_656
O2 Nd1 Nd1 156.39(9) 1_556 5_656
O3 Nd1 Nd1 95.70(9) . 5_656
O5 Nd1 Nd1 37.82(8) . 5_656
Nd1 Nd1 Nd1 86.090(13) 5_657 5_656
Nd1 Nd1 Nd1 116.664(9) 7_565 5_656
O1 Mo1 O3 106.01(17) . 7_565
O1 Mo1 O3 106.01(17) . .
O3 Mo1 O3 108.3(2) 7_565 .
O1 Mo1 O2 104.7(3) . .
O3 Mo1 O2 115.42(15) 7_565 .
O3 Mo1 O2 115.42(15) . .
O4 Te1 O5 101.13(17) . .
O4 Te1 O6 96.07(18) . .
O5 Te1 O6 92.3(2) . .
O8 Te2 O8 105.1(2) 7_565 .
O8 Te2 O7 93.28(16) 7_565 .
O8 Te2 O7 93.28(16) . .
Mo1 O2 Nd1 129.48(9) . 7_564
Mo1 O2 Nd1 129.48(9) . 1_554
Nd1 O2 Nd1 100.51(19) 7_564 1_554
Mo1 O3 Nd1 125.51(19) . .
Te1 O4 Nd1 135.2(2) . 5_657
Te1 O5 Nd1 117.99(18) . 5_656
Te1 O5 Nd1 135.36(17) . .
Nd1 O5 Nd1 101.73(14) 5_656 .
Te1 O6 Te1 132.2(3) 7_565 .
Te2 O7 Nd1 120.44(14) . 7_565
Te2 O7 Nd1 120.44(14) . .
Nd1 O7 Nd1 109.64(19) 7_565 .
Te2 O8 Nd1 138.93(19) . 1_554
Te2 O8 Nd1 115.20(17) . 5_656
Nd1 O8 Nd1 105.53(13) 1_554 5_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O4 2.324(4) 5_657
Nd1 O8 2.334(4) 1_556
Nd1 O7 2.396(3) .
Nd1 O5 2.460(4) 5_656
Nd1 O8 2.524(4) 5_656
Nd1 O2 2.547(3) 1_556
Nd1 O3 2.567(4) .
Nd1 O5 2.603(4) .
Nd1 Nd1 3.8698(6) 5_657
Nd1 Nd1 3.9166(7) 7_565
Nd1 Nd1 3.9284(6) 5_656
Mo1 O1 1.716(6) .
Mo1 O3 1.782(4) 7_565
Mo1 O3 1.782(4) .
Mo1 O2 1.802(5) .
Te1 O4 1.838(4) .
Te1 O5 1.891(4) .
Te1 O6 1.987(2) .
Te2 O8 1.882(3) 7_565
Te2 O8 1.882(3) .
Te2 O7 1.902(5) .
O2 Nd1 2.547(3) 7_564
O2 Nd1 2.547(3) 1_554
O4 Nd1 2.324(4) 5_657
O5 Nd1 2.460(4) 5_656
O6 Te1 1.987(2) 7_565
O7 Nd1 2.396(3) 7_565
O8 Nd1 2.334(4) 1_554
O8 Nd1 2.524(4) 5_656
