Li18Na2Ge17-A Compound Demonstrating Cation Effects on Cluster Shapes and Crystal Packing in Ternary Zintl Phases.
Scherf, Lavinia M.; Zeilinger, Michael; Fässler, Thomas F; Inorganic chemistry 53 (2014) 2096–2101; doi:10.1021/ic4027046

data_4337286
_publ_section_title
;
 Li18Na2Ge17-A Compound Demonstrating Cation Effects on Cluster Shapes and
 Crystal Packing in Ternary Zintl Phases.
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_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2096
_journal_page_last               2101
_journal_paper_doi               10.1021/ic4027046
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '(Ge12), (Ge4), (Ge), 18(Li), 2(Na)'
_chemical_formula_sum            'Ge17 Li18 Na2'
_chemical_formula_weight         1404.93
_chemical_name_common            'Lithium Sodium Germanide'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           157
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      157
_symmetry_space_group_name_Hall  'P 3 -2'
_symmetry_space_group_name_H-M   'P 3 1 m'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   17.0905(4)
_cell_length_b                   17.0905(4)
_cell_length_c                   8.0783(2)
_cell_measurement_reflns_used    9426
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      33.0649
_cell_measurement_theta_min      2.3834
_cell_volume                     2043.43(8)
_computing_cell_refinement
' SAINT Version 7.56a, Bruker AXS Inc., Madison, Wisconsin, USA, 2008.'
_computing_data_collection
; APEX suite of crystallographic sotfware. APEX 2 Version 2008.4,
Bruker AXS Inc., Madison, Wisconsin, USA, 2008.
;
_computing_data_reduction
' SAINT Version 7.56a, Bruker AXS Inc., Madison, Wisconsin, USA, 2008.'
_computing_molecular_graphics    'Diamond 3.2i (Crystal Impact, 2012)'
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi- and omega-rotation'
_diffrn_radiation_monochromator  'MONTEL optic'
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            47961
_diffrn_reflns_theta_full        33.16
_diffrn_reflns_theta_max         33.16
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    18.459
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.3614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            'metallic black'
_exptl_crystal_density_diffrn    3.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(18)
_refine_ls_extinction_coef       0.00028(2)
_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   1.041
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         5466
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+0.9509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0420
_reflns_number_gt                5150
_reflns_number_total             5466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4027046_si_002.cif
_cod_data_source_block           Li18Na2Ge17
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_original_sg_symbol_H-M      P31m
_cod_database_code               4337286