The mixed oxide MoVAlO~7~
Galy, Jean; Enjalbert, Renée; Rozier, Patrick; Millet, Patrice; Acta Crystallographica Section C 58 (2002) i6–i8; doi:10.1107/S010827010101767X

data_2012416
_publ_section_title
;
 The mixed oxide MoVAlO~7~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i6
_journal_page_last               i8
_journal_paper_doi               10.1107/S010827010101767X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Mo V Al O7'
_chemical_formula_moiety         'Mo V Al O7'
_chemical_formula_structural     'Mo V Al O7'
_chemical_formula_sum            'Al Mo O7 V'
_chemical_formula_weight         285.86
_chemical_name_systematic        'vanadium aluminium molybdate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(4)
_cell_angle_gamma                90.000(4)
_cell_formula_units_Z            4
_cell_length_a                   12.7360(2)
_cell_length_b                   5.3790(4)
_cell_length_c                   8.1660(6)
_cell_measurement_reflns_used    3861
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_cell_volume                     559.43(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL96
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device       'Nonius KappaCCDr'
_diffrn_measurement_method       '\y and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0665
_diffrn_reflns_av_sigmaI/netI    .0555
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3861
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         4.06
_exptl_absorpt_coefficient_mu    4.044
_exptl_absorpt_correction_T_max  .930
_exptl_absorpt_correction_T_min  .842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing (1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.394
_exptl_crystal_density_meas      3.38(2)
_exptl_crystal_density_method    'helium pycnometry'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             536
_exptl_crystal_size_max          .08
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .02
_refine_diff_density_max         1.164
_refine_diff_density_min         -2.755
_refine_ls_extinction_coef       .0061(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL96
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          .0486
_refine_ls_R_factor_gt           .0348
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0488P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0865
_refine_ls_wR_factor_ref         .0825
_reflns_number_gt                878
_reflns_number_total             1054
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1347.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Al1 Mo1 O7 V1'
_cod_database_code               2012416
_cod_database_fobs_code          2012416