Stabilization of New Forms of the Intermetallic Phases β-RENiGe2 (RE = Dy, Ho, Er, Tm, Yb, Lu) in Liquid Indium
J. R. Salvador; J. R. Gour; D. Bilc; S. D. Mahanti; M. G. Kanatzidis; Inorganic Chemistry 43 (2004) 1403–1410; doi:10.1021/ic035303j

data_4310641
_publ_section_title
;
 Stabilization of New Forms of the Intermetallic Phases \b-RENiGe2 (RE =
 Dy, Ho, Er, Tm, Yb, Lu) in Liquid Indium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1403
_journal_page_last               1410
_journal_paper_doi               10.1021/ic035303j
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Ge2 Lu Ni'
_chemical_formula_weight         378.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I 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            8
_cell_length_a                   4.0924(14)
_cell_length_b                   8.418(3)
_cell_length_c                   15.742(5)
_cell_measurement_temperature    293(2)
_cell_volume                     542.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2261
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         4.58
_exptl_absorpt_coefficient_mu    64.511
_exptl_absorpt_correction_type   Emperical
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    9.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         3.063
_refine_diff_density_min         -2.043
_refine_diff_density_rms         0.556
_refine_ls_extinction_coef       0.00224(15)
_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   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0605
_reflns_number_gt                405
_reflns_number_total             450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035303jsi20031111_122754_8.cif
_cod_data_source_block           lunige2m
_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_database_code               4310641
_cod_duplicate_entry 4310640