A mixed indium‒iron lithium diphosphate, In~0.51~Fe~0.49~LiP~2~O~7~
Zouihri, Hafid; Saadi, Mohamed; Jaber, Boujemaa; El Ammari, Lehcen; Acta Crystallographica Section E 67 (2011) i27–; doi:10.1107/S1600536811009111

data_2229585
_publ_section_title
;
 A mixed indium--iron lithium diphosphate, In~0.51~Fe~0.49~LiP~2~O~7~
;
_journal_coeditor_code           BR2162
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i27
_journal_paper_doi               10.1107/S1600536811009111
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'In0.51 Fe0.49 Li P2 O7'
_chemical_formula_structural     'In0.51 Fe0.49 Li P2 O7'
_chemical_formula_sum            'Fe0.49 In0.51 Li O7 P2'
_chemical_formula_weight         267.10
_chemical_name_systematic
;
indium iron lithium diphosphate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.650(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.8698(2)
_cell_length_b                   8.2761(4)
_cell_length_c                   6.9980(3)
_cell_measurement_reflns_used    276
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.1
_cell_measurement_theta_min      2.4
_cell_volume                     265.62(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia,1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker X8 APEXII CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            13153
_diffrn_reflns_theta_full        45.03
_diffrn_reflns_theta_max         45.03
_diffrn_reflns_theta_min         3.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.248
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             254
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.547
_refine_ls_abs_structure_details 'Flack (1983), 1965 Friedel pairs'
_refine_ls_abs_structure_Flack   0.021(6)
_refine_ls_extinction_coef       0.0116(11)
_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   1.040
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         4262
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0137
_refine_ls_R_factor_gt           0.0134
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0043P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0317
_refine_ls_wR_factor_ref         0.0318
_reflns_number_gt                4200
_reflns_number_total             4262
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2162.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2229585
_cod_database_fobs_code          2229585