#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/99/2009947.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009947
loop_
_publ_author_name
'Gall, P.'
'Gougeon, P.'
_publ_section_title
;
 Redetermination of the structure of LaMo₅O₈ by single-crystal
 X-ray diffraction
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1183
_journal_page_last               1185
_journal_paper_doi               10.1107/S0108270194000624
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'La Mo5 O8'
_chemical_formula_weight         746.61
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 109.064(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.5710(10)
_cell_length_b                   9.0862(7)
_cell_length_c                   9.9160(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      34.6
_cell_measurement_theta_min      14.3
_cell_volume                     644.73(12)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3136
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        -0.1
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.75
_exptl_absorpt_correction_T_max  1.1191
_exptl_absorpt_correction_T_min  0.9360
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    7.691
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.82
_refine_diff_density_min         -0.81
_refine_ls_extinction_coef       1.024E-6(4)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   0.971
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2383
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[σ²(Fₒ) +0.0004Fₒ² + 1] (Killean & Lawrence, 1969)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.033
_reflns_number_observed          2383
_reflns_number_total             2712
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            du1072.cif
_cod_data_source_block           du1072_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~)
+0.0004F~o~^2^ + 1] (Killean & Lawrence, 1969)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(F~o~) +0.0004F~o~^2^ + 1]
(Killean & Lawrence, 1969)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        644.80(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'La1 Mo5 O8'
_cod_database_code               2009947
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
La .26116(3) .50420(3) .54004(2)
Mo(1) .60479(5) -.11487(4) .48630(4)
Mo(2) .38294(5) -.11760(4) .67700(4)
Mo(3) .17316(5) -.12698(4) .38316(3)
Mo(4) .80851(5) -.12966(4) .29787(3)
Mo(5) -.00274(4) -.12239(4) .58649(3)
O(1) .3973(4) .0060(4) .8483(3)
O(2) -.0013(4) -.2223(3) .9331(3)
O(3) -.0125(4) .0017(4) .2310(3)
O(4) .3922(4) -.2492(4) .0130(3)
O(5) .7947(4) -.2427(4) .1152(3)
O(6) .2001(4) -.2412(4) .2094(3)
O(7) .6049(4) -.2360(4) .8286(3)
O(8) .3844(4) -.0069(5) .3286(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo(1) Mo(2) 2.6816(5) yes
Mo(1) Mo(4) 2.7876(5) yes
Mo(1) Mo(5) 2.8094(5) yes
Mo(1) Mo(3) 2.8124(5) yes
Mo(1) Mo(1)* 2.6890(7) yes
Mo(1) Mo(2)* 2.9108(5) yes
Mo(1) Mo(3)* 3.0911(5) yes
Mo(2) Mo(5) 2.7609(5) yes
Mo(2) Mo(4) 2.7288(5) yes
Mo(2) Mo(3) 2.8279(5) yes
Mo(3) Mo(4) 2.6102(5) yes
Mo(3) Mo(5) 2.6727(5) yes
Mo(3) Mo(5) 2.7558(5) yes
Mo(4) Mo(5) 2.7505(5) yes
Mo(4) Mo(5) 2.7605(5) yes
Mo(5) Mo(5) 2.8172(7) yes
Mo(1) O(5) 2.043(3) yes
Mo(1) O(7) 2.069(3) yes
Mo(1) O(4) 2.113(3) yes
Mo(1) O(8) 2.119(3) yes
Mo(1) O(8) 2.122(3) yes
Mo(2) O(6) 1.990(3) yes
Mo(2) O(1) 2.009(3) yes
Mo(2) O(4) 2.046(3) yes
Mo(2) O(8) 2.110(3) yes
Mo(2) O(7) 2.142(3) yes
Mo(3) O(3) 2.058(3) yes
Mo(3) O(2) 2.072(3) yes
Mo(3) O(4) 2.067(3) yes
Mo(3) O(6) 2.077(3) yes
Mo(3) O(8) 2.146(3) yes
Mo(4) O(3) 2.070(3) yes
Mo(4) O(7) 2.066(3) yes
Mo(4) O(1) 2.078(3) yes
Mo(4) O(5) 2.055(3) yes
Mo(4) O(2) 2.103(3) yes
Mo(5) O(5) 2.055(3) yes
Mo(5) O(6) 2.039(3) yes
Mo(5) O(2) 2.077(3) yes
Mo(5) O(3) 2.086(3) yes
La O(1) 2.443(3) yes
La O(1) 2.458(3) yes
La O(4) 2.487(3) yes
La O(7) 2.574(3) yes
La O(5) 2.676(3) yes
La O(8) 2.704(3) yes
La O(3) 2.732(3) yes
La O(2) 2.761(3) yes
La O(6) 2.860(3) yes
La O(2) 2.919(3) yes
La O(3) 3.232(3) yes
