LiFe(MoO~4~)~2~, LiGa(MoO~4~)~2~ and Li~3~Ga(MoO~4~)~3~
A. van der Lee; M. Beaurain; P. Armand; Acta Crystallographica Section C 64 (2008) i1–i4; doi:10.1107/S0108270107061975

data_2016394
_publ_section_title
;
 LiFe(MoO~4~)~2~, LiGa(MoO~4~)~2~ and Li~3~Ga(MoO~4~)~3~
;
_journal_coeditor_code           IZ3035
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i1
_journal_page_last               i4
_journal_paper_doi               10.1107/S0108270107061975
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Li3 Ga (Mo O4)3'
_chemical_formula_moiety         'Ga1 Li3 Mo3 O12'
_chemical_formula_sum            'Ga Li3 Mo3 O12'
_chemical_formula_weight         570.51
_chemical_name_systematic
;
trilithium gallium trimolybdate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.04022(13)
_cell_length_b                   10.4054(3)
_cell_length_c                   17.4541(5)
_cell_measurement_reflns_used    12240
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.3350
_cell_measurement_theta_min      3.0369
_cell_volume                     915.39(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics
;
CAMERON (Watkin <i>et al.</i>,  1996) and DrawXtl (Finger <i>et al.</i>,
2007)
;
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8.4205
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device       'Oxford Diffraction Xcalibur'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17688
_diffrn_reflns_theta_full        30.474
_diffrn_reflns_theta_max         32.419
_diffrn_reflns_theta_min         3.917
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count '50 frames'
_diffrn_standards_number         '2 frames'
_exptl_absorpt_coefficient_mu    6.997
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2007);
empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm]
;
_exptl_crystal_colour            red-pink
_exptl_crystal_density_diffrn    4.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048.266
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.35
_refine_diff_density_min         -3.02
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1353
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1610
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001557
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = Modified Sheldrick, w = 1/[\s^2^(F^2^) + (0.05P)^2^ + 1.63P],
where P = [max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0850
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                1353
_reflns_number_total             1610
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz3035.cif
_cod_data_source_block           III
_cod_original_formula_sum        'Ga1 Li3 Mo3 O12'
_cod_database_code               2016394
_cod_database_fobs_code          2016394