Lanthanum iron trigermanide, LaFeGe~3~
Tkachuk, Andriy V.; Mar, Arthur; Acta Crystallographica Section E 61 (2005) i1–i2; doi:10.1107/S1600536804031253

data_2204979
_publ_section_title
;
 Lanthanum iron trigermanide, LaFeGe~3~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i1
_journal_page_last               i2
_journal_paper_doi               10.1107/S1600536804031253
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'La Fe Ge3'
_chemical_formula_structural     'La Fe Ge3'
_chemical_formula_sum            'Fe Ge3 La'
_chemical_formula_weight         412.53
_chemical_name_common            'lanthanum iron trigermanide'
_chemical_name_systematic        'lanthanum iron trigermanide'
_space_group_IT_number           107
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4 -2'
_symmetry_space_group_name_H-M   'I 4 m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.3660(5)
_cell_length_b                   4.3660(5)
_cell_length_c                   9.9726(10)
_cell_measurement_reflns_used    889
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.90
_cell_measurement_theta_min      5.10
_cell_volume                     190.10(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Platform/SMART 1000 CCD'
_diffrn_measurement_method       '\w scans (0.2\%)'
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1248
_diffrn_reflns_theta_full        32.90
_diffrn_reflns_theta_max         32.90
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    37.907
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.084
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2001)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    7.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.953
_refine_diff_density_min         -1.984
_refine_ls_abs_structure_details 'Flack (1983), 117 Friedel pairs'
_refine_ls_abs_structure_Flack   0.58(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         248
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0523P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                244
_reflns_number_total             248
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6044.cif
_cod_data_source_block           I
_cod_database_code               2204979
_cod_database_fobs_code          2204979