Cation ordering in the double tungstate LiFe(WO~4~)~2~
Albino, Marjorie; Pechev, Stanislav; Veber, Philippe; Velazquez, Matias; Josse, Michael; Acta Crystallographica Section C 68 (2012) i7–i8; doi:10.1107/S0108270111053832

data_2018370
_publ_section_title
;
 Cation ordering in the double tungstate LiFe(WO~4~)~2~
;
_journal_coeditor_code           FA3264
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i7
_journal_page_last               i8
_journal_paper_doi               10.1107/S0108270111053832
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Li Fe (W O4)2'
_chemical_formula_sum            'Fe Li O8 W2'
_chemical_formula_weight         558.46
_chemical_name_systematic
;
lithium iron tungstate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.597(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2884(3)
_cell_length_b                   11.4181(3)
_cell_length_c                   4.90180(10)
_cell_measurement_reflns_used    6452
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.032
_cell_measurement_theta_min      2.91
_cell_volume                     519.84(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans, and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11306
_diffrn_reflns_theta_full        31.99
_diffrn_reflns_theta_max         31.99
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    46.901
_exptl_absorpt_correction_T_max  0.6299
_exptl_absorpt_correction_T_min  0.0895
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
a grid of  8 x  8 x 52 =  3328 sampling points
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    7.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.667
_refine_diff_density_min         -2.571
_refine_ls_extinction_coef       0.0091(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   1.119
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         906
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0165P)^2^+1.2747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0413
_reflns_number_gt                827
_reflns_number_total             906
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3264.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2018370
_cod_database_fobs_code          2018370