La~2~LiMoO~6~
Tortelier, J.; Gougeon, P.; Acta Crystallographica Section C 52 (1996) 500–502; doi:10.1107/S010827019501153X

data_2004602
_publ_section_title
;
 La~2~LiMoO~6~
;
_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       \q-2\q
_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/[\s^2^(F~o~)+0.0004F~o~^2^+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