Intermetallic Compounds with Near Zintl Phase Behavior: RE2Zn3Ge6 (RE = La, Ce, Pr, Nd) Grown from Liquid Indium
James R. Salvador; Daniel Bilc; Jeffrey R. Gour; Subhendra D. Mahanti; Mercouri G. Kanatzidis; Inorganic Chemistry 44 (2005) 8670–8679; doi:10.1021/ic050941i

data_4310071
_publ_section_title
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Intermetallic Compounds with Near Zintl Phase Behavior: RE2Zn3Ge6 (RE =
La, Ce, Pr, Nd) Grown from Liquid Indium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8670
_journal_page_last               8679
_journal_paper_doi               10.1021/ic050941i
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Ce2 Ge6 Zn3'
_chemical_formula_weight         911.89
_chemical_name_common            Ce2Zn3Ge6
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c 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            4
_cell_length_a                   5.9503(5)
_cell_length_b                   24.761(2)
_cell_length_c                   5.9477(5)
_cell_measurement_temperature    293(2)
_cell_volume                     876.31(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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4141
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    38.370
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   emperical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.748
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.372
_refine_ls_extinction_coef       0.0043(2)
_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   1.343
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.343
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0297P)^2^+18.7636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                594
_reflns_number_total             612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050941isi20050610_100740.cif
_cod_data_source_block           cezngem
_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               4310071