Crystal and electronic structures of La~2~LiGe~6{-~<i>x</i>} (<i>x</i> = 0.21) and La~2~LiGe~4~Si~2~
Stetskiv, Andrij; Misztal, Renata; Pavlyuk, Volodymyr; Acta Crystallographica Section C 68 (2012) i60–i64; doi:10.1107/S0108270112031526

data_2018564
_publ_section_title
;
 Crystal and electronic structures of La~2~LiGe~6{-~<i>x</i>} (<i>x</i> =
 0.21) and La~2~LiGe~4~Si~2~
;
_journal_coeditor_code           FN3108
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i60
_journal_page_last               i64
_journal_paper_doi               10.1107/S0108270112031526
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'La2 Li Ge5.79'
_chemical_formula_moiety         'Ge11.58 La4, 2(Li)'
_chemical_formula_sum            'Ge11.58 La4 Li2'
_chemical_formula_weight         1410.11
_chemical_name_systematic
;
dilanthanum lithium hexagermanide
;
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_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            1
_cell_length_a                   4.18710(10)
_cell_length_b                   21.1132(6)
_cell_length_c                   4.39120(10)
_cell_measurement_reflns_used    289
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.86
_cell_volume                     388.196(17)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Xcalibur3 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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1770
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         3.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    32.732
_exptl_absorpt_correction_T_max  0.528
_exptl_absorpt_correction_T_min  0.015
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    6.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             605.2
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.976
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+14.9101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                289
_reflns_number_total             290
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3108.cif
_cod_data_source_block           I
_cod_database_code               2018564