#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:08:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179502 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/99/4339949.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_4339949
loop_
_publ_author_name
'Jiang, Hai-Long'
'Ma, En'
'Mao, Jiang-Gao'
_publ_section_title
;
 New luminescent solids in the Ln-W(Mo)-Te-O-(Cl) systems.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7012
_journal_page_last               7023
_journal_paper_doi               10.1021/ic700793n
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Nd2 O13 Te2 W2'
_chemical_formula_weight         1119.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.307(7)
_cell_angle_beta                 98.116(6)
_cell_angle_gamma                93.658(10)
_cell_formula_units_Z            2
_cell_length_a                   6.647(3)
_cell_length_b                   6.905(3)
_cell_length_c                   11.525(5)
_cell_measurement_temperature    293(2)
_cell_volume                     522.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4120
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    37.261
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7900
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    7.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.0600
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0400
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.306
_refine_ls_extinction_coef       0.00354(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0197
_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)+(0.0156P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0449
_reflns_number_gt                2051
_reflns_number_total             2346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700793n-file003.cif
_cod_data_source_block           Nd2W2Te2O13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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      P-1
_cod_database_code               4339949
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Nd1 Nd 0.22758(6) 0.13217(5) 0.11833(3) 0.00627(9) Uani 1 1 d
Nd2 Nd 0.63610(6) 0.37046(5) 0.36702(3) 0.00646(10) Uani 1 1 d
W1 W 0.11400(5) 0.62515(4) 0.29649(3) 0.00503(8) Uani 1 1 d
W2 W 0.75029(5) 0.88078(4) 0.18855(3) 0.00479(8) Uani 1 1 d
Te1 Te 0.75039(7) 0.38818(6) 0.04781(4) 0.00515(11) Uani 1 1 d
Te2 Te 0.17320(8) 0.18029(7) 0.44415(4) 0.00611(11) Uani 1 1 d
O1 O 0.0080(8) 0.4105(7) 0.1435(4) 0.0097(11) Uani 1 1 d
O2 O 0.7242(8) 0.6659(7) 0.0480(4) 0.0091(11) Uani 1 1 d
O3 O 0.5781(8) 0.3164(7) 0.1567(4) 0.0074(11) Uani 1 1 d
O4 O 0.3217(8) 0.1433(7) 0.3212(4) 0.0093(11) Uani 1 1 d
O5 O 0.3853(8) 0.3451(7) 0.5148(4) 0.0085(11) Uani 1 1 d
O6 O 0.0128(8) 0.3848(7) 0.3776(4) 0.0084(11) Uani 1 1 d
O7 O 0.1811(8) 0.7500(7) 0.4330(5) 0.0113(12) Uani 1 1 d
O8 O 0.8421(8) 0.0411(7) 0.0706(4) 0.0071(11) Uani 1 1 d
O9 O 0.7969(8) 0.0426(7) 0.3101(4) 0.0103(11) Uani 1 1 d
O10 O 0.3461(8) 0.5388(7) 0.2733(5) 0.0118(12) Uani 1 1 d
O11 O 0.4884(8) 0.8956(7) 0.1483(5) 0.0106(12) Uani 1 1 d
O12 O 0.8014(8) 0.6526(7) 0.2814(4) 0.0049(10) Uani 1 1 d
O13 O 0.0799(8) 0.8291(7) 0.1958(4) 0.0080(11) 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'
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'
W W -0.8490 6.8722 '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 O2 137.78(16) . 2_665
O4 Nd1 O11 77.45(18) . 1_545
O2 Nd1 O11 110.46(17) 2_665 1_545
O4 Nd1 O8 152.31(17) . 2_655
O2 Nd1 O8 66.14(16) 2_665 2_655
O11 Nd1 O8 80.19(17) 1_545 2_655
O4 Nd1 O13 73.19(17) . 1_545
O2 Nd1 O13 149.04(17) 2_665 1_545
O11 Nd1 O13 70.80(17) 1_545 1_545
O8 Nd1 O13 84.20(16) 2_655 1_545
O4 Nd1 O1 87.32(17) . .
O2 Nd1 O1 77.18(16) 2_665 .
O11 Nd1 O1 163.73(17) 1_545 .
O8 Nd1 O1 116.02(17) 2_655 .
O13 Nd1 O1 110.44(17) 1_545 .
O4 Nd1 O3 73.46(17) . .
O2 Nd1 O3 70.62(17) 2_665 .
O11 Nd1 O3 71.45(16) 1_545 .
O8 Nd1 O3 114.31(16) 2_655 .
O13 Nd1 O3 133.80(16) 1_545 .
O1 Nd1 O3 98.93(16) . .
O4 Nd1 O8 109.39(17) . 1_455
O2 Nd1 O8 99.88(17) 2_665 1_455
O11 Nd1 O8 124.16(15) 1_545 1_455
O8 Nd1 O8 70.70(19) 2_655 1_455
O13 Nd1 O8 59.96(16) 1_545 1_455
O1 Nd1 O8 66.25(16) . 1_455
O3 Nd1 O8 164.33(15) . 1_455
O4 Nd1 W2 162.30(13) . 2_665
O2 Nd1 W2 36.70(11) 2_665 2_665
O11 Nd1 W2 89.80(13) 1_545 2_665
O8 Nd1 W2 30.24(11) 2_655 2_665
O13 Nd1 W2 114.42(12) 1_545 2_665
O1 Nd1 W2 103.73(12) . 2_665
O3 Nd1 W2 90.97(11) . 2_665
O8 Nd1 W2 87.89(11) 1_455 2_665
O4 Nd1 Nd2 37.55(12) . .
O2 Nd1 Nd2 102.15(12) 2_665 .
O11 Nd1 Nd2 76.18(12) 1_545 .
O8 Nd1 Nd2 147.74(12) 2_655 .
O13 Nd1 Nd2 107.94(12) 1_545 .
O1 Nd1 Nd2 88.28(12) . .
O3 Nd1 Nd2 36.67(11) . .
O8 Nd1 Nd2 141.38(11) 1_455 .
W2 Nd1 Nd2 127.64(2) 2_665 .
O4 Nd1 Nd1 137.51(12) . 2
O2 Nd1 Nd1 82.33(12) 2_665 2
O11 Nd1 Nd1 104.56(12) 1_545 2
O8 Nd1 Nd1 36.41(12) 2_655 2
O13 Nd1 Nd1 67.97(12) 1_545 2
O1 Nd1 Nd1 90.49(12) . 2
O3 Nd1 Nd1 148.35(11) . 2
O8 Nd1 Nd1 34.30(11) 1_455 2
W2 Nd1 Nd1 57.39(2) 2_665 2
Nd2 Nd1 Nd1 174.968(17) . 2
O5 Nd2 O3 131.73(16) 2_666 .
O5 Nd2 O10 73.27(18) 2_666 .
O3 Nd2 O10 68.10(17) . .
O5 Nd2 O12 70.53(16) 2_666 .
O3 Nd2 O12 73.80(16) . .
O10 Nd2 O12 77.59(17) . .
O5 Nd2 O6 97.58(17) 2_666 1_655
O3 Nd2 O6 93.54(17) . 1_655
O10 Nd2 O6 139.43(16) . 1_655
O12 Nd2 O6 62.33(16) . 1_655
O5 Nd2 O4 117.94(17) 2_666 .
O3 Nd2 O4 72.70(16) . .
O10 Nd2 O4 68.35(17) . .
O12 Nd2 O4 138.95(16) . .
O6 Nd2 O4 142.34(16) 1_655 .
O5 Nd2 O5 63.23(19) 2_666 .
O3 Nd2 O5 129.71(17) . .
O10 Nd2 O5 76.28(17) . .
O12 Nd2 O5 131.59(16) . .
O6 Nd2 O5 135.60(17) 1_655 .
O4 Nd2 O5 61.53(16) . .
O5 Nd2 O7 81.15(17) 2_666 2_666
O3 Nd2 O7 145.16(17) . 2_666
O10 Nd2 O7 144.59(17) . 2_666
O12 Nd2 O7 116.54(16) . 2_666
O6 Nd2 O7 67.08(16) 1_655 2_666
O4 Nd2 O7 104.51(16) . 2_666
O5 Nd2 O7 70.42(17) . 2_666
O5 Nd2 O9 154.82(17) 2_666 .
O3 Nd2 O9 69.35(16) . .
O10 Nd2 O9 131.91(17) . .
O12 Nd2 O9 110.61(16) . .
O6 Nd2 O9 63.79(16) 1_655 .
O4 Nd2 O9 78.56(16) . .
O5 Nd2 O9 117.23(15) . .
O7 Nd2 O9 76.03(16) 2_666 .
O5 Nd2 Te2 89.64(12) 2_666 .
O3 Nd2 Te2 100.89(12) . .
O10 Nd2 Te2 67.46(12) . .
O12 Nd2 Te2 143.67(12) . .
O6 Nd2 Te2 153.09(11) 1_655 .
O4 Nd2 Te2 30.96(11) . .
O5 Nd2 Te2 30.69(11) . .
O7 Nd2 Te2 88.68(12) 2_666 .
O9 Nd2 Te2 100.23(11) . .
O5 Nd2 Nd1 128.68(13) 2_666 .
O3 Nd2 Nd1 39.16(12) . .
O10 Nd2 Nd1 56.96(13) . .
O12 Nd2 Nd1 106.97(12) . .
O6 Nd2 Nd1 127.63(12) 1_655 .
O4 Nd2 Nd1 34.30(11) . .
O5 Nd2 Nd1 91.61(12) . .
O7 Nd2 Nd1 134.18(11) 2_666 .
O9 Nd2 Nd1 75.94(12) . .
Te2 Nd2 Nd1 61.83(3) . .
O10 W1 O7 101.8(3) . .
O10 W1 O13 104.2(2) . .
O7 W1 O13 101.0(2) . .
O10 W1 O6 96.3(2) . .
O7 W1 O6 91.2(2) . .
O13 W1 O6 153.3(2) . .
O10 W1 O12 160.1(2) . 1_455
O7 W1 O12 97.1(2) . 1_455
O13 W1 O12 78.1(2) . 1_455
O6 W1 O12 76.84(19) . 1_455
O10 W1 O1 79.4(2) . .
O7 W1 O1 168.0(2) . .
O13 W1 O1 90.1(2) . .
O6 W1 O1 76.9(2) . .
O12 W1 O1 80.78(19) 1_455 .
O10 W1 W2 144.49(17) . 1_455
O7 W1 W2 98.35(18) . 1_455
O13 W1 W2 42.79(16) . 1_455
O6 W1 W2 112.29(15) . 1_455
O12 W1 W2 35.54(12) 1_455 1_455
O1 W1 W2 86.78(13) . 1_455
O11 W2 O9 100.9(2) . 1_565
O11 W2 O8 98.5(2) . 1_565
O9 W2 O8 100.4(2) 1_565 1_565
O11 W2 O12 109.9(2) . .
O9 W2 O12 94.3(2) 1_565 .
O8 W2 O12 144.8(2) 1_565 .
O11 W2 O2 85.1(2) . .
O9 W2 O2 173.4(2) 1_565 .
O8 W2 O2 81.21(19) 1_565 .
O12 W2 O2 80.97(19) . .
O11 W2 O13 165.8(2) . 1_655
O9 W2 O13 92.7(2) 1_565 1_655
O8 W2 O13 75.0(2) 1_565 1_655
O12 W2 O13 72.5(2) . 1_655
O2 W2 O13 81.48(19) . 1_655
O11 W2 W1 147.65(15) . 1_655
O9 W2 W1 91.45(18) 1_565 1_655
O8 W2 W1 108.58(16) 1_565 1_655
O12 W2 W1 38.81(15) . 1_655
O2 W2 W1 81.96(14) . 1_655
O13 W2 W1 33.93(12) 1_655 1_655
O11 W2 Nd1 85.34(17) . 2_665
O9 W2 Nd1 140.70(16) 1_565 2_665
O8 W2 Nd1 40.49(15) 1_565 2_665
O12 W2 Nd1 120.21(14) . 2_665
O2 W2 Nd1 41.79(13) . 2_665
O13 W2 Nd1 81.62(13) 1_655 2_665
W1 W2 Nd1 103.755(19) 1_655 2_665
O3 Te1 O1 101.6(2) . 1_655
O3 Te1 O2 99.5(2) . .
O1 Te1 O2 93.0(2) 1_655 .
O3 Te1 O8 82.46(19) . .
O1 Te1 O8 77.00(19) 1_655 .
O2 Te1 O8 170.0(2) . .
O5 Te2 O4 88.7(2) . .
O5 Te2 O6 94.8(2) . .
O4 Te2 O6 98.5(2) . .
O5 Te2 Nd2 44.72(16) . .
O4 Te2 Nd2 44.17(16) . .
O6 Te2 Nd2 96.16(15) . .
Te1 O1 W1 127.6(3) 1_455 .
Te1 O1 Nd1 113.8(2) 1_455 .
W1 O1 Nd1 117.7(2) . .
Te1 O2 W2 132.4(3) . .
Te1 O2 Nd1 123.1(2) . 2_665
W2 O2 Nd1 101.51(18) . 2_665
Te1 O3 Nd2 128.0(2) . .
Te1 O3 Nd1 127.8(2) . .
Nd2 O3 Nd1 104.17(17) . .
Te2 O4 Nd1 132.0(3) . .
Te2 O4 Nd2 104.9(2) . .
Nd1 O4 Nd2 108.14(18) . .
Te2 O5 Nd2 127.5(3) . 2_666
Te2 O5 Nd2 104.6(2) . .
Nd2 O5 Nd2 116.77(19) 2_666 .
Te2 O6 W1 126.8(3) . .
Te2 O6 Nd2 122.3(2) . 1_455
W1 O6 Nd2 110.7(2) . 1_455
W1 O7 Nd2 130.0(3) . 2_666
W2 O8 Nd1 109.3(2) 1_545 2_655
W2 O8 Te1 121.7(2) 1_545 .
Nd1 O8 Te1 110.59(19) 2_655 .
W2 O8 Nd1 110.9(2) 1_545 1_655
Nd1 O8 Nd1 109.30(19) 2_655 1_655
Te1 O8 Nd1 93.79(15) . 1_655
W2 O9 Nd2 134.3(3) 1_545 .
W1 O10 Nd2 143.3(3) . .
W2 O11 Nd1 141.5(3) . 1_565
W2 O12 W1 105.7(2) . 1_655
W2 O12 Nd2 143.7(3) . .
W1 O12 Nd2 110.1(2) 1_655 .
W1 O13 W2 103.3(2) . 1_455
W1 O13 Nd1 148.0(3) . 1_565
W2 O13 Nd1 103.81(19) 1_455 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O4 2.333(5) .
Nd1 O2 2.422(5) 2_665
Nd1 O11 2.448(5) 1_545
Nd1 O8 2.450(5) 2_655
Nd1 O13 2.479(5) 1_545
Nd1 O1 2.526(5) .
Nd1 O3 2.562(5) .
Nd1 O8 2.580(5) 1_455
Nd1 W2 3.5615(17) 2_665
Nd1 Nd2 3.9341(13) .
Nd1 Nd1 4.1030(14) 2
Nd2 O5 2.407(5) 2_666
Nd2 O3 2.423(5) .
Nd2 O10 2.438(6) .
Nd2 O12 2.456(5) .
Nd2 O6 2.485(5) 1_655
Nd2 O4 2.523(5) .
Nd2 O5 2.545(5) .
Nd2 O7 2.615(5) 2_666
Nd2 O9 2.681(5) .
Nd2 Te2 3.4999(14) .
W1 O10 1.743(6) .
W1 O7 1.776(5) .
W1 O13 1.834(5) .
W1 O6 2.033(5) .
W1 O12 2.081(5) 1_455
W1 O1 2.300(5) .
W1 W2 3.1977(10) 1_455
W2 O11 1.747(5) .
W2 O9 1.767(5) 1_565
W2 O8 1.900(5) 1_565
W2 O12 1.930(5) .
W2 O2 2.172(5) .
W2 O13 2.232(5) 1_655
W2 W1 3.1977(11) 1_655
W2 Nd1 3.5615(17) 2_665
Te1 O3 1.863(5) .
Te1 O1 1.898(5) 1_655
Te1 O2 1.936(5) .
Te1 O8 2.516(5) .
Te2 O5 1.846(5) .
Te2 O4 1.863(5) .
Te2 O6 1.921(5) .
O1 Te1 1.898(5) 1_455
O2 Nd1 2.422(5) 2_665
O5 Nd2 2.407(5) 2_666
O6 Nd2 2.485(5) 1_455
O7 Nd2 2.615(5) 2_666
O8 W2 1.900(5) 1_545
O8 Nd1 2.450(5) 2_655
O8 Nd1 2.580(5) 1_655
O9 W2 1.767(5) 1_545
O11 Nd1 2.448(5) 1_565
O12 W1 2.081(5) 1_655
O13 W2 2.232(5) 1_455
O13 Nd1 2.479(5) 1_565
