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_4302700
_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         'Ge4 Mg1.51 Y3.49'
_chemical_formula_sum            'Ge4 Mg1.51 Y3.49'
_chemical_formula_weight         637.53
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0854(19)
_cell_length_b                   14.465(4)
_cell_length_c                   7.718(2)
_cell_measurement_reflns_used    7609
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      2.8
_cell_volume                     791.0(4)
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7609
_diffrn_reflns_theta_full        26.21
_diffrn_reflns_theta_max         26.21
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    40.162
_exptl_absorpt_correction_T_max  0.2662
_exptl_absorpt_correction_T_min  0.2348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0172
_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^)+(0.0201P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0387
_refine_ls_wR_factor_ref         0.0395
_reflns_number_gt                771
_reflns_number_total             825
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900616c_si_002_13.cif
_cod_data_source_block           Y349
_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 
;
_cod_original_cell_volume        791.1(4)
_cod_database_code               4302700