Redetermination of the structure of LaMo~5~O~8~ by single-crystal X-ray diffraction
Gall, P.; Gougeon, P.; Acta Crystallographica Section C 50 (1994) 1183–1185; doi:10.1107/S0108270194000624

data_2009947
_publ_section_title
;
 Redetermination of the structure of LaMo~5~O~8~ by single-crystal
 X-ray diffraction
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_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       \w-2\q
_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/[\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          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
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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