Crystal structure and chemical bonding of novel Li-containing polar intermetallic compound La11Li12Ge16
Jung, Yaho; Nam, Gnu; Jeon, Jieun; Kim, Youngjo; You, Tae-Soo; Journal of Solid State Chemistry 196 (2012) 543–549; doi:10.1016/j.jssc.2012.07.034

data_1562912
_publ_section_title
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 Crystal structure and chemical bonding of novel Li-containing polar
 intermetallic compound La11Li12Ge16
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              543
_journal_page_last               549
_journal_paper_doi               10.1016/j.jssc.2012.07.034
_journal_volume                  196
_journal_year                    2012
_chemical_formula_moiety         'La11 Li12 Ge16'
_chemical_formula_sum            'Ge16 La11 Li12'
_chemical_formula_weight         2772.73
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_atom_sites_solution_hydrogens   .
_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            2
_cell_length_a                   4.5244(4)
_cell_length_b                   6.9932(6)
_cell_length_c                   53.043(5)
_cell_measurement_reflns_used    1989
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.10
_cell_measurement_theta_min      3.07
_cell_volume                     1678.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_number            5106
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    27.708
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    5.487
_exptl_crystal_density_meas      5.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2350
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.149
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       0.000309(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   1.085
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+7.1558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                1164
_reflns_number_total             1358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-196-543.cif
_cod_data_source_block           La11Li12Ge16
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      Immm
_cod_original_formula_sum        'La11 Li12 Ge16'
_cod_database_code               1562912