Li~3~Al(MoO~4~)~3~, a lyonsite molybdate
Bugaris, Daniel E.; Loye, Hans-Conrad zur; Acta Crystallographica Section C 68 (2012) i34–i36; doi:10.1107/S0108270112020513

data_2018502
_publ_section_title
;
 Li~3~Al(MoO~4~)~3~, a lyonsite molybdate
;
_journal_coeditor_code           KU3069
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i34
_journal_page_last               i36
_journal_paper_doi               10.1107/S0108270112020513
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Li3 Al (Mo O4)3'
_chemical_formula_moiety         'Al Mo3 O12, 3(Li)'
_chemical_formula_sum            'Al Li3 Mo3 O12'
_chemical_formula_weight         527.62
_chemical_name_systematic
;
Trilithium aluminium trimolybdate(VI)
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.0372(10)
_cell_length_b                   10.320(2)
_cell_length_c                   17.272(4)
_cell_measurement_reflns_used    4199
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      32.13
_cell_measurement_theta_min      2.30
_cell_volume                     897.9(3)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2012)'
_computing_publication_material  'SHELXTL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14109
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.13
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    4.289
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6612
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.074
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.763
_refine_ls_extinction_coef       0.00156(18)
_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   1.119
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1606
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0235P)^2^+0.5382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0475
_reflns_number_gt                1414
_reflns_number_total             1606
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3069.cif
_cod_data_source_block           I
_cod_original_cell_volume        897.8(3)
_cod_database_code               2018502
_cod_database_fobs_code          2018502