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_4310639
_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 Ni Yb'
_chemical_formula_weight         376.93
_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                   4.0935(6)
_cell_length_b                   8.4277(13)
_cell_length_c                   15.751(2)
_cell_measurement_temperature    293(2)
_cell_volume                     543.39(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2432
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    62.466
_exptl_crystal_density_diffrn    9.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_refine_diff_density_max         7.009
_refine_diff_density_min         -4.913
_refine_diff_density_rms         1.405
_refine_ls_extinction_coef       0.0055(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   1.183
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0745P)^2^+3.7140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1033
_reflns_number_gt                359
_reflns_number_total             377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035303jsi20031111_122754_3.cif
_cod_data_source_block           ybnige2m
_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        543.40(14)
_cod_database_code               4310639