Switching the Structure Type upon Ag Substitution: Synthesis and Crystal as well as Electronic Structures of Li12AgGe4.
Henze, Alexander; Fässler, Thomas F; Inorganic chemistry 55 (2016) 822–827; doi:10.1021/acs.inorgchem.5b02299

data_4344577
_publ_section_title
;
 Switching the Structure Type upon Ag Substitution: Synthesis and Crystal
 as well as Electronic Structures of Li12AgGe4.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              822
_journal_page_last               827
_journal_paper_doi               10.1021/acs.inorgchem.5b02299
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'Ag Ge4 Li12'
_chemical_formula_weight         481.51
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0420(2)
_cell_length_b                   15.1061(4)
_cell_length_c                   4.48670(10)
_cell_measurement_reflns_used    5167
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.6711
_cell_measurement_theta_min      3.6891
_cell_volume                     545.06(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type
;
'Oxford Diffraction Xcalibur3 diffractometer, CCD detector' 
;
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            9860
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.740
_diffrn_reflns_theta_min         3.701
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    12.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic silver'
_exptl_crystal_density_diffrn    2.934
_exptl_crystal_description       irregular
_exptl_crystal_F_000             422
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.255
_refine_ls_extinction_coef       0.0030(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0418P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                901
_reflns_number_total             1066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02299_si_002.cif
_cod_data_source_block           Li12AgGe4
_cod_database_code               4344577
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              59655
_shelx_hkl_checksum              67882