Fully and Partially Li-Stuffed Diamond Polytypes with Ag-Ge Structures: Li2AgGe and Li2.53AgGe2.
Henze, Alexander; Hlukhyy, Viktor; Fässler, Thomas F; Inorganic chemistry 54 (2015) 1152–1158; doi:10.1021/ic5025263

data_4341948
_publ_section_title
;
 Fully and Partially Li-Stuffed Diamond Polytypes with Ag-Ge Structures:
 Li2AgGe and Li2.53AgGe2.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1152
_journal_page_last               1158
_journal_paper_doi               10.1021/ic5025263
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Ag20 Ge40 Li50.55'
_chemical_formula_weight         5411.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   9.7606(2)
_cell_length_b                   9.7606(2)
_cell_length_c                   18.4399(8)
_cell_measurement_reflns_used    8126
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      39.2368
_cell_measurement_theta_min      2.9454
_cell_volume                     1756.76(9)
_computing_cell_refinement       'WinXPOW (Stoe, 2003)'
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
;
_computing_molecular_graphics    'DIAMOND 3.2 (Brandenburg)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
'Oxford Diffraction Xcalibur3 diffractometer, CCD detector'  
;
_diffrn_measurement_method       '\w and \p scans'
_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  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34366
_diffrn_reflns_theta_full        32.49
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    22.229
_exptl_absorpt_correction_T_max  0.1276
_exptl_absorpt_correction_T_min  0.0396
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            'metallic silver'
_exptl_crystal_density_diffrn    5.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.069
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       0.000238(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.427
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.427
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0088P)^2^+26.1805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                1270
_reflns_number_total             1587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5025263_si_002.cif
_cod_data_source_block           Li2,53AgGe2
_cod_depositor_comments
'Adding full bibliography for 4341947--4341948.cif.'
_cod_original_sg_symbol_H-M      I41/a
_cod_database_code               4341948