La~5~Mo~6~O~21~: a novel ternary reduced molybdenum oxide containing {Mo^IV^}~3~ clusters and isolated Mo^V^ centres
Gall, P.; Gougeon, P.; Acta Crystallographica Section C 61 (2005) i69–i70; doi:10.1107/S0108270105015386

data_2015027
_publ_section_title
;
 La~5~Mo~6~O~21~: a novel ternary reduced molybdenum oxide containing
 {Mo^IV^}~3~ clusters and isolated Mo^V^ centres
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i69
_journal_page_last               i70
_journal_paper_doi               10.1107/S0108270105015386
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'La5 Mo6 O21'
_chemical_formula_moiety         'La5 Mo6 O21'
_chemical_formula_sum            'La5 Mo6 O21'
_chemical_formula_weight         1606.19
_chemical_name_systematic
;
pentalanthanum hexamolybdenum henicosaoxide
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.71550(5)
_cell_length_b                   11.24290(10)
_cell_length_c                   25.2146(2)
_cell_measurement_reflns_used    48314
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.25
_cell_measurement_theta_min      1
_cell_volume                     1620.26(2)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans (\k = 0) + additional \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            34498
_diffrn_reflns_theta_full        40.25
_diffrn_reflns_theta_max         40.25
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    17.450
_exptl_absorpt_correction_T_max  0.6897
_exptl_absorpt_correction_T_min  0.1159
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(de Meulenaar & Tompa, 1965)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2820
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.026
_refine_diff_density_max         4.095
_refine_diff_density_min         -4.150
_refine_ls_abs_structure_details 'Flack (1983), 4271 Friedel pairs?'
_refine_ls_abs_structure_Flack   0.393(12)
_refine_ls_extinction_coef       0.00036(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         9991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+6.5608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                9029
_reflns_number_total             9991
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            iz1055.cif
_cod_data_source_block           I
_cod_database_code               2015027
_cod_database_fobs_code          2015027