#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/46/2004602.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_2004602
loop_
_publ_author_name
'Tortelier, J.'
'Gougeon, P.'
_publ_section_title
;
 La₂LiMoO₆
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              500
_journal_page_last               502
_journal_paper_doi               10.1107/S010827019501153X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'La2 Li Mo O6'
_chemical_formula_weight         476.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90.260(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.590(1)
_cell_length_b                   5.6932(8)
_cell_length_c                   7.878(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.6
_cell_measurement_theta_min      5.2
_cell_volume                     250.71(9)
_computing_cell_refinement       'CAD 4 Software'
_computing_data_collection       'CAD 4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution
;
MULTAN 11/82 (Main, Fiske, Hull, Lessinger, Germain, Declercq & Woolfson,
1982)
;
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1792
_diffrn_reflns_theta_max         40
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    19.178
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.314
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.50
_refine_diff_density_min         -3.11
_refine_ls_extinction_coef       9.6E-7(2)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   0.764
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1519
_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          1519
_reflns_number_total             1519
_reflns_observed_criterion       I>0\s(I)
_cod_data_source_file            du1142.cif
_cod_data_source_block           du1142a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '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        250.72(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004602
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Li 0.0 0.0 0.0 0.36(8)
Mo 0.500 0.500 0.0 0.422(4)
La 0.99084(3) 0.55103(3) 0.75150(2) 0.660(2)
O(1) 0.7139(4) 0.8069(4) 0.5420(3) 0.69(3)
O(2) 0.9154(5) 0.0205(5) 0.2589(3) 0.82(3)
O(3) 0.6917(4) 0.7817(4) 0.9534(3) 0.77(3)
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
O(1) Mo O(2) 89.80(10) yes
O(1) Mo O(3) 88.90(10) yes
O(2) Mo O(3) 89.80(10) yes
O(1) Li O(2) 88.70(10) yes
O(1) Li O(3) 89.92(9) yes
O(2) Li O(3) 89.20(10) yes
Mo O(1) Li 151.90(10) yes
Mo O(2) Li 152.20(10) yes
Mo O(3) Li 151.10(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo O(1) 1.970(2) yes
Mo O(2) 1.959(2) yes
Mo O(3) 1.965(2) yes
Li O(1) 2.142(2) yes
Li O(2) 2.099(2) yes
Li O(3) 2.155(2) yes
La O(1) 2.430(2) yes
La O(2) 2.409(3) yes
La O(2) 2.496(3) yes
La O(3) 2.446(2) yes
La O(1) 2.687(2) yes
La O(1) 2.724(2) yes
La O(3) 2.660(2) yes
La O(3) 2.776(2) yes
