Magnesium Substitutions in Rare-Earth Metal Germanides with the Orthorhombic Gd5Si4-type Structure. Synthesis, Crystal Chemistry, and Magnetic Properties of RE5-xMgxGe4 (RE= Gd-Tm, Lu, and Y)
Paul H. Tobash; Svilen Bobev; Joe D. Thompson; John L. Sarrao; Inorganic Chemistry 48 (2009) 6641–6651; doi:10.1021/ic900616c

data_4302697
_publ_section_title
;
Magnesium Substitutions in Rare-Earth Metal Germanides with the
Orthorhombic Gd5Si4-type Structure. Synthesis, Crystal Chemistry, and
Magnetic Properties of RE5-xMgxGe4 (RE= Gd-Tm, Lu, and Y)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6641
_journal_page_last               6651
_journal_paper_doi               10.1021/ic900616c
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         3.41(Er),4(Ge),1.59(Mg)
_chemical_formula_sum            'Er3.41 Ge4 Mg1.59'
_chemical_formula_weight         899.37
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_audit_update_record
;
2008-12-22 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0214(5)
_cell_length_b                   14.3063(10)
_cell_length_c                   7.6350(5)
_cell_measurement_reflns_used    989
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.85
_cell_volume                     766.94(9)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0248
_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            9729
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    52.348
_exptl_absorpt_correction_T_max  0.2132
_exptl_absorpt_correction_T_min  0.1632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    7.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0215
_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^)+(0.0208P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0460
_reflns_number_gt                871
_reflns_number_total             989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900616c_si_002_10.cif
_cod_data_source_block           Er341
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4302697