#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:08:28 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179502 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/99/4339948.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_4339948
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            'La2 O18 Te6 W'
_chemical_formula_weight         1515.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   6.8415(4)
_cell_length_b                   6.8415(4)
_cell_length_c                   19.958(2)
_cell_measurement_temperature    293(2)
_cell_volume                     809.00(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5428
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    22.977
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.125
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    6.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.421
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0288P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                589
_reflns_number_total             625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700793n-file001.cif
_cod_data_source_block           La2WTe6O18
_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_cell_volume        809.02(11)
_cod_original_sg_symbol_H-M      P-3c1
_cod_database_code               4339948
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, 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
La1 La 0.3333 -0.3333 0.24253(3) 0.01023(18) Uani 1 3 d S
Te1 Te 0.00070(6) -0.63240(7) 0.414979(18) 0.01383(16) Uani 1 1 d .
W1 W 0.0000 0.0000 0.27560(4) 0.0101(2) Uani 0.50 3 d SP
O1 O -0.3333 -0.6667 0.4020(4) 0.0186(16) Uani 1 3 d S
O2 O 0.0964(7) -0.3307(7) 0.4394(2) 0.0242(10) Uani 1 1 d .
O3 O 0.0327(7) -0.5726(8) 0.3240(2) 0.0214(10) Uani 1 1 d .
O4 O 0.0000 -0.2407(9) 0.2500 0.0222(14) Uani 1 2 d S
O5 O 0.0000 0.0000 0.3651(6) 0.011(3) Uani 0.50 3 d SP
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'
La La -0.2871 2.4523 '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
O3 La1 O3 81.88(15) 3_655 .
O3 La1 O3 81.88(15) 3_655 2_545
O3 La1 O3 81.88(15) . 2_545
O3 La1 O3 128.76(8) 3_655 6
O3 La1 O3 71.41(16) . 6
O3 La1 O3 133.54(6) 2_545 6
O3 La1 O3 71.41(16) 3_655 4_655
O3 La1 O3 133.54(6) . 4_655
O3 La1 O3 128.76(8) 2_545 4_655
O3 La1 O3 96.49(11) 6 4_655
O3 La1 O3 133.54(6) 3_655 5_545
O3 La1 O3 128.76(8) . 5_545
O3 La1 O3 71.41(16) 2_545 5_545
O3 La1 O3 96.49(11) 6 5_545
O3 La1 O3 96.49(11) 4_655 5_545
O3 La1 O4 64.94(12) 3_655 .
O3 La1 O4 66.10(12) . .
O3 La1 O4 135.95(10) 2_545 .
O3 La1 O4 64.39(12) 6 .
O3 La1 O4 68.28(13) 4_655 .
O3 La1 O4 152.60(9) 5_545 .
O3 La1 O4 66.10(12) 3_655 3_655
O3 La1 O4 135.95(10) . 3_655
O3 La1 O4 64.94(13) 2_545 3_655
O3 La1 O4 152.60(9) 6 3_655
O3 La1 O4 64.39(12) 4_655 3_655
O3 La1 O4 68.28(13) 5_545 3_655
O4 La1 O4 119.689(3) . 3_655
O3 La1 O4 135.95(10) 3_655 2_545
O3 La1 O4 64.94(12) . 2_545
O3 La1 O4 66.10(12) 2_545 2_545
O3 La1 O4 68.28(13) 6 2_545
O3 La1 O4 152.60(9) 4_655 2_545
O3 La1 O4 64.39(12) 5_545 2_545
O4 La1 O4 119.689(3) . 2_545
O4 La1 O4 119.689(3) 3_655 2_545
O3 La1 O1 130.83(10) 3_655 4_655
O3 La1 O1 130.83(10) . 4_655
O3 La1 O1 130.83(10) 2_545 4_655
O3 La1 O1 59.48(9) 6 4_655
O3 La1 O1 59.48(9) 4_655 4_655
O3 La1 O1 59.48(9) 5_545 4_655
O4 La1 O1 93.213(13) . 4_655
O4 La1 O1 93.213(13) 3_655 4_655
O4 La1 O1 93.213(13) 2_545 4_655
O3 La1 La1 40.25(10) 3_655 4_655
O3 La1 La1 121.27(11) . 4_655
O3 La1 La1 95.54(10) 2_545 4_655
O3 La1 La1 130.75(10) 6 4_655
O3 La1 La1 37.92(9) 4_655 4_655
O3 La1 La1 104.52(10) 5_545 4_655
O4 La1 La1 77.87(9) . 4_655
O4 La1 La1 41.85(9) 3_655 4_655
O4 La1 La1 160.44(9) 2_545 4_655
O1 La1 La1 94.316(16) 4_655 4_655
O3 La1 La1 95.54(10) 3_655 4_545
O3 La1 La1 40.25(10) . 4_545
O3 La1 La1 121.27(11) 2_545 4_545
O3 La1 La1 37.92(9) 6 4_545
O3 La1 La1 104.52(10) 4_655 4_545
O3 La1 La1 130.75(10) 5_545 4_545
O4 La1 La1 41.85(9) . 4_545
O4 La1 La1 160.44(9) 3_655 4_545
O4 La1 La1 77.87(9) 2_545 4_545
O1 La1 La1 94.316(16) 4_655 4_545
La1 La1 La1 119.440(4) 4_655 4_545
O3 Te1 O2 94.2(2) . .
O3 Te1 O2 100.61(17) . 2_545
O2 Te1 O2 88.7(3) . 2_545
O3 Te1 O1 84.8(2) . .
O2 Te1 O1 85.45(15) . .
O2 Te1 O1 172.3(2) 2_545 .
W1 W1 O4 72.76(7) 4 2
W1 W1 O4 72.76(6) 4 3
O4 W1 O4 111.61(6) 2 3
W1 W1 O4 72.76(6) 4 .
O4 W1 O4 111.61(6) 2 .
O4 W1 O4 111.61(6) 3 .
W1 W1 O5 180.000(2) 4 .
O4 W1 O5 107.24(6) 2 .
O4 W1 O5 107.24(6) 3 .
O4 W1 O5 107.24(6) . .
Te1 O1 Te1 118.62(8) . 3_545
Te1 O1 Te1 118.62(8) . 2_445
Te1 O1 Te1 118.62(8) 3_545 2_445
Te1 O1 La1 96.8(2) . 4_545
Te1 O1 La1 96.8(2) 3_545 4_545
Te1 O1 La1 96.8(2) 2_445 4_545
Te1 O2 Te1 137.5(2) . 3_655
Te1 O3 La1 139.0(2) . .
Te1 O3 La1 116.81(17) . 4_545
La1 O3 La1 101.82(14) . 4_545
W1 O4 W1 34.48(13) . 4
W1 O4 La1 130.83(8) . .
W1 O4 La1 128.36(7) 4 .
W1 O4 La1 128.36(7) . 4_545
W1 O4 La1 130.83(8) 4 4_545
La1 O4 La1 96.29(19) . 4_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O3 2.487(4) 3_655
La1 O3 2.487(4) .
La1 O3 2.487(4) 2_545
La1 O3 2.615(4) 6
La1 O3 2.615(4) 4_655
La1 O3 2.615(4) 5_545
La1 O4 2.659(4) .
La1 O4 2.659(4) 3_655
La1 O4 2.659(4) 2_545
La1 O1 2.884(8) 4_655
La1 La1 3.9612(2) 4_655
La1 La1 3.9612(2) 4_545
Te1 O3 1.850(4) .
Te1 O2 1.891(4) .
Te1 O2 2.140(4) 2_545
Te1 O1 2.1930(10) .
W1 W1 1.0219(16) 4
W1 O4 1.724(6) 2
W1 O4 1.724(6) 3
W1 O4 1.724(6) .
W1 O5 1.786(12) .
O1 Te1 2.1930(10) 3_545
O1 Te1 2.1930(10) 2_445
O1 La1 2.884(8) 4_545
O2 Te1 2.140(4) 3_655
O3 La1 2.615(4) 4_545
O4 W1 1.724(6) 4
O4 La1 2.659(4) 4_545
