Structure of La~5~Mo~32~O~54~ containing <i>trans</i> bicapped Mo~8~ octahedral clusters and tricluster Mo~7~‒Mo~10~‒Mo~7~ chain fragments
Gall, P.; Toupet, L.; Gougeon, P.; Acta Crystallographica Section C 49 (1993) 1580–1584; doi:10.1107/S0108270193001532

data_2001364
_publ_section_title
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 Structure of La~5~Mo~32~O~54~ containing <i>trans</i> bicapped Mo~8~
 octahedral clusters and tricluster Mo~7~--Mo~10~--Mo~7~ chain
 fragments
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1580
_journal_page_last               1584
_journal_paper_doi               10.1107/S0108270193001532
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'La5 Mo32 O54'
_chemical_formula_weight         4628.60
_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                 105.14(7)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.1760(10)
_cell_length_b                   9.1471(5)
_cell_length_c                   22.910(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      30
_cell_measurement_theta_min      9
_cell_volume                     2058.5(8)
_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       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6637
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        -0.1
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.37
_exptl_absorpt_correction_T_max  1.1609
_exptl_absorpt_correction_T_min  0.9093
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    7.467
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Irregular
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.43
_refine_diff_density_min         -0.59
_refine_ls_extinction_coef       2.6E-8(1)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.260
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4316
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.04F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          4316
_reflns_number_total             5465
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            du1032.cif
_cod_data_source_block           du1032_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 4F~o~^2^/[\s^2^(F~o~^2^) +
(0.04F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + (0.04F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        2058.6(4)
_cod_database_code               2001364