The lanthanum(III) molybdate(VI) La~4~Mo~7~O~27~
van der Wolf, Benjamin; Held, Peter; Becker, Petra; Acta Crystallographica Section E 65 (2009) i59–; doi:10.1107/S1600536809026415

data_2222913
_publ_section_title
;
 The lanthanum(III) molybdate(VI) La~4~Mo~7~O~27~
;
_journal_coeditor_code           WM2242
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i59
_journal_paper_doi               10.1107/S1600536809026415
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'La4 Mo7 O27'
_chemical_formula_structural     'La4 (Mo7 O27)'
_chemical_formula_sum            'La4 Mo7 O27'
_chemical_formula_weight         1659.22
_chemical_name_common
;
Lanthanum molybdate oxide
;
_chemical_name_systematic
;
Lanthanum molybdate oxide
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 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                   14.1443(14)
_cell_length_b                   7.2931(4)
_cell_length_c                   22.9916(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      20.76
_cell_volume                     2371.7(3)
_computing_cell_refinement       'MACH3 (Enraf--Nonius, 1993)'
_computing_data_collection       'MACH3 (Enraf--Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Nonius MACH3'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0423
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_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            17773
_diffrn_reflns_theta_full        30.44
_diffrn_reflns_theta_max         30.44
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        -4.1
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.706
_exptl_absorpt_correction_T_max  0.9988
_exptl_absorpt_correction_T_min  0.8412
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.268
_refine_diff_density_min         -1.347
_refine_ls_abs_structure_details 'Flack (1983), 3515 Friedel pairs'
_refine_ls_abs_structure_Flack   0.039(14)
_refine_ls_extinction_coef       0.00021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         7202
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0282
_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^)+(0.04P)^2^+3.1563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                6225
_reflns_number_total             7202
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2242.cif
_cod_data_source_block           I
_cod_database_code               2222913
_cod_database_fobs_code          2222913