Many Metals Make the Cut: Quaternary Rare-Earth Germanides RE4M2InGe4 (M = Fe, Co, Ni, Ru, Rh, Ir) and RE4RhInGe4 Derived from Excision of Slabs in RE2InGe2.
Oliynyk, Anton O.; Stoyko, Stanislav S.; Mar, Arthur; Inorganic chemistry 54 (2015) 2780–2792; doi:10.1021/ic502955h

data_4342582
_publ_section_title
;
 Many Metals Make the Cut: Quaternary Rare-Earth Germanides RE4M2InGe4 (M
 = Fe, Co, Ni, Ru, Rh, Ir) and RE4RhInGe4 Derived from Excision of Slabs
 in RE2InGe2.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2780
_journal_page_last               2792
_journal_paper_doi               10.1021/ic502955h
_journal_volume                  54
_journal_year                    2015
_chemical_formula_structural     'Pr4 Fe2 In Ge4'
_chemical_formula_sum            'Fe2 Ge4 In Pr4'
_chemical_formula_weight         1080.52
_chemical_name_common
'praseodymium iron indium germanide (4/2/1/4)'
_chemical_name_systematic
'praseodymium iron indium germanide (4/2/1/4)'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 106.8770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.0089(12)
_cell_length_b                   4.3242(3)
_cell_length_c                   7.2282(5)
_cell_measurement_reflns_used    1984
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.03
_cell_measurement_theta_min      4.90
_cell_volume                     478.83(6)
_computing_cell_refinement       'Bruker SAINT 8.27B (Bruker, 2011)'
_computing_data_collection       'Bruker APEX 2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT 8.27B'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3440
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.240
_diffrn_reflns_theta_min         2.659
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    37.479
_exptl_absorpt_correction_T_max  0.4345
_exptl_absorpt_correction_T_min  0.2636
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL (Sheldrick, 2013)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    7.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.188
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.345
_refine_ls_extinction_coef       0.00078(6)
_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   1.006
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         1000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0154P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0370
_refine_ls_wR_factor_ref         0.0390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                847
_reflns_number_total             1000
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502955h_si_002.cif
_cod_data_source_block           Pr4Fe2InGe4
_cod_depositor_comments
'Adding full bibliography for 4342570--4342590.cif.'
_cod_database_code               4342582
_shelx_estimated_absorpt_t_min   0.228
_shelx_estimated_absorpt_t_max   0.399
_shelxl_version_number           2013-4
_shelx_res_checksum              64888
_shelx_hkl_checksum              17404