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_2016392
_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          'Li Fe (Mo O4)2'
_chemical_formula_moiety         'Fe1 Li1 Mo2 O8'
_chemical_formula_sum            'Fe Li Mo2 O8'
_chemical_formula_weight         382.66
_chemical_name_systematic
;
lithium iron dimolybdate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.806(3)
_cell_angle_beta                 110.315(3)
_cell_angle_gamma                105.3850(15)
_cell_formula_units_Z            2
_cell_length_a                   6.7592(2)
_cell_length_b                   7.1773(2)
_cell_length_c                   7.2398(2)
_cell_measurement_reflns_used    4835
_cell_measurement_temperature    173
_cell_measurement_theta_max      32.2220
_cell_measurement_theta_min      2.9539
_cell_volume                     315.376(17)
_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      173
_diffrn_detector_area_resol_mean 8.4205
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device       Xcalibur-I
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-I'
_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     0.7107
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.0076
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5166
_diffrn_reflns_theta_full        29.084
_diffrn_reflns_theta_max         32.315
_diffrn_reflns_theta_min         2.964
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count '50 frames'
_diffrn_standards_number         '2 frames'
_exptl_absorpt_coefficient_mu    6.185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41964
_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            brown-yellow
_exptl_crystal_density_diffrn    4.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1979
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2007
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0136
_refine_ls_shift/su_max          0.001177
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = Modified Sheldrick, w = 1/[\s^2^(F^2^) + (0.01P)^2^ + 0.66P],
where P = [max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0347
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0347
_reflns_number_gt                1966
_reflns_number_total             1977
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz3035.cif
_cod_data_source_block           I
_cod_original_formula_sum        'Fe1 Li1 Mo2 O8'
_cod_database_code               2016392
_cod_database_fobs_code          2016392