Synthesis, crystal structures and chemical bonding of RE~5{-~<i>x</i>}Li~<i>x~</i>Ge~4~ (RE = Nd, Sm and Gd; <i>x</i> \σimeq 1) with the orthorhombic Gd~5~Si~4~ type
Suen, Nian-Tzu; You, Tae-Soo; Bobev, Svilen; Acta Crystallographica Section C 69 (2013) 1–4; doi:10.1107/S0108270112050032

data_2018753
_publ_section_title
;
 Synthesis, crystal structures and chemical bonding of
 RE~5{-~<i>x</i>}Li~<i>x~</i>Ge~4~ (RE = Nd, Sm and Gd; <i>x</i> \\simeq
 1) with the orthorhombic Gd~5~Si~4~ type
;
_journal_coeditor_code           FN3120
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1
_journal_page_last               4
_journal_paper_doi               10.1107/S0108270112050032
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Nd3.97 Li1.03 Ge4'
_chemical_formula_sum            'Ge4 Li1.03 Nd3.97'
_chemical_formula_weight         870.14
_chemical_name_systematic
;
Tetraneodymium lithium tetragermanide
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3649(12)
_cell_length_b                   15.092(2)
_cell_length_c                   7.9406(13)
_cell_measurement_reflns_used    387
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.02
_cell_measurement_theta_min      5.14
_cell_volume                     882.6(2)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.1239
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10856
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    36.229
_exptl_absorpt_correction_T_max  0.5311
_exptl_absorpt_correction_T_min  0.4095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1477
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.688
_refine_diff_density_min         -2.157
_refine_ls_extinction_coef       0.00024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008b)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         1094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0075P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                823
_reflns_number_total             1094
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3120.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     '-p 2ac 2n'
_cod_database_code               2018753
_cod_database_fobs_code          2018753