REMGa3Ge and RE3Ni3Ga8Ge3 (M = Ni, Co; RE = Rare-Earth Element): New Intermetallics Synthesized in Liquid Gallium. X-ray, Electron, and Neutron Structure Determination and Magnetism
Marina A. Zhuravleva; Robert J. Pcionek; Xiaoping Wang; Arthur J. Schultz; Mercouri G. Kanatzidis; Inorganic Chemistry 42 (2003) 6412–6424; doi:10.1021/ic0341892

data_4314342
_publ_section_title
;
 REMGa3Ge and RE3Ni3Ga8Ge3 (M = Ni, Co; RE = Rare-Earth Element): New
 Intermetallics Synthesized in Liquid Gallium. X-ray, Electron, and
 Neutron Structure Determination and Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6412
_journal_page_last               6424
_journal_paper_doi               10.1021/ic0341892
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Ga8 Gd3 Ge3 Ni2.79'
_chemical_formula_weight         1411.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_atom_sites_solution_hydrogens   geom
_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            1
_cell_length_a                   4.1809(18)
_cell_length_b                   4.1809(18)
_cell_length_c                   17.035(11)
_cell_measurement_temperature    571(2)
_cell_volume                     297.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_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  0.0850
_diffrn_reflns_av_sigmaI/netI    0.0400
_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       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3830
_diffrn_reflns_theta_full        33.27
_diffrn_reflns_theta_max         33.27
_diffrn_reflns_theta_min         11.02
_exptl_absorpt_coefficient_mu    45.870
_exptl_crystal_density_diffrn    7.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             614
_refine_diff_density_max         2.744
_refine_diff_density_min         -4.546
_refine_diff_density_rms         0.512
_refine_ls_extinction_coef       0.070(5)
_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   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.933
_refine_ls_shift/su_mean         0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0909
_reflns_number_gt                318
_reflns_number_total             391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0341892si20030729_022830_1.cif
_cod_data_source_block           4
_cod_database_code               4314342