Closely Related Rare-Earth Metal Germanides RE2Li2Ge3andRE3Li4Ge4 (RE = La-Nd, Sm): Synthesis, Crystal Chemistry, and Magnetic Properties
Sheng-Ping Guo; Tae-Soo You; Svilen Bobev; Inorganic Chemistry 51 (2012) 3119–3129; doi:10.1021/ic202591j

data_4328550
_publ_section_title
;
 Closely Related Rare-Earth Metal Germanides RE2Li2Ge3andRE3Li4Ge4 (RE =
 La-Nd, Sm): Synthesis, Crystal Chemistry, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3119
_journal_page_last               3129
_journal_paper_doi               10.1021/ic202591j
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Nd2 Li2 Ge3'
_chemical_formula_sum            'Ge3 Li2 Nd2'
_chemical_formula_weight         520.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c 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                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.4222(7)
_cell_length_b                   18.658(3)
_cell_length_c                   6.8905(10)
_cell_measurement_reflns_used    3797
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.18
_cell_volume                     568.53(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3797
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    33.450
_exptl_absorpt_correction_T_max  0.1775
_exptl_absorpt_correction_T_min  0.1348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 2003) 
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    6.077
_exptl_crystal_description       irregular
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.190
_refine_diff_density_min         -2.484
_refine_diff_density_rms         0.622
_refine_ls_extinction_coef       0.0055(3)
_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   1.113
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         427
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0200
_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^)+(0.0275P)^2^+3.4462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                403
_reflns_number_total             427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202591j_Nd2Li2Ge3.cif
_cod_data_source_block           I
_cod_original_cell_volume        568.54(15)
_cod_database_code               4328550