#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/87/7028735.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_7028735
loop_
_publ_author_name
'Vega-Castillo, Jesús E'
'Ravella, Uday K.'
'Corbel, Gwenaël'
'Lacorre, Philippe'
'Caneiro, Alberto'
_publ_section_title
;
 Thermodynamic stability of La2Mo2-yWyO9, La2Mo2-yWyO8.96+0.02y and
 La7Mo7(2-y)/2W7y/2O30 (y = 0, 0.5 and 1.0).
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2661
_journal_page_last               2669
_journal_paper_doi               10.1039/c3dt52174e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'La7 Mo5.25 W1.75 O30'
_chemical_formula_sum            'La7 Mo5.25 O30 W1.75'
_chemical_formula_weight         2277.7
_chemical_name_systematic        La7Mo5.25W1.75O30
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            3
_cell_length_a                   17.02529(3)
_cell_length_b                   17.02529(3)
_cell_length_c                   6.87490(2)
_cell_measurement_temperature    293
_cell_volume                     1725.782(7)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  PANalytical
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'X-ray tube'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.575
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.008356
_pd_meas_2theta_range_max        129.99271
_pd_meas_2theta_range_min        9.00618
_pd_meas_number_of_points        14480
_pd_proc_2theta_range_inc        0.008356
_pd_proc_2theta_range_max        129.8812
_pd_proc_2theta_range_min        8.8947
_pd_proc_ls_background_function  Background
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     T-C-H
_pd_proc_ls_prof_R_factor        4.2971
_pd_proc_ls_prof_wR_expected     3.9406
_pd_proc_ls_prof_wR_factor       5.6391
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     28
_refine_ls_number_reflns         1360
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.6888
_cod_data_source_file            c3dt52174e.txt
_cod_data_source_block           La7Mo5.25W1.75O30
_cod_original_cell_volume        1725.783(7)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'La7 Mo5.25 W1.75 O30 '
_cod_database_code               7028735
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       16.8754
_pd_proc_ls_prof_cwr_factor      14.3651
_pd_proc_ls_prof_cwr_expected    10.0384
_pd_proc_ls_prof_chi2            2.0478
_pd_proc_ls_prof_echi2           2.1151
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
La1 0.00000 0.00000 0.00000 0.0002(10) 1.00000 Uiso La
Mo1 0.00000 0.00000 0.50000 0.0031(3) 0.74999 Uiso Mo
W1 0.00000 0.00000 0.50000 0.0031(3) 0.25001 Uiso W
La2 0.77784(9) -0.01804(13) 0.3361(4) 0.0122(4) 0.99998 Uiso La
Mo2 0.19969(8) 0.01421(11) 0.1653(4) 0.0031(3) 0.74999 Uiso Mo
W2 0.19969(8) 0.01421(11) 0.1653(4) 0.0031(3) 0.25000 Uiso W
O1 0.2492(7) 0.1008(10) 0.3489(18) 0.0012(13) 0.99998 Uiso O
O2 0.2974(10) 0.0449(10) 0.0081(18) 0.0012(13) 0.99998 Uiso O
O3 0.1788(7) 0.1226(7) 0.0453(19) 0.0012(13) 0.99998 Uiso O
O4 0.2006(9) -0.0821(9) 0.3211(15) 0.0012(13) 0.99998 Uiso O
O5 0.0378(7) 0.1087(7) 0.3291(19) 0.0012(13) 0.99998 Uiso O
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
la 20.57800 2.94817 19.59900 0.24448 11.37270 18.77260 3.28719 133.12399
2.14678 -1.71600 9.03600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
mo 3.70250 0.27720 17.23560 1.09580 12.88760 11.00400 3.74290 61.65840 4.38750
-0.19100 2.73500
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
w 29.08180 1.72029 15.43000 9.22590 14.43270 0.32170 5.11982 57.05600 9.88750
-6.04800 5.57700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
La1 O3 O3 180 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
La1 O3 2.7141 n
loop_
_geom_contact_publ_flag
n
loop_
_geom_hbond_publ_flag
n
loop_
_geom_torsion_publ_flag
n
