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_4310070
_publ_section_title
;
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            'Ge6 La2 Zn3'
_chemical_formula_weight         908.48
_chemical_name_common            La2Zn3Ge6
_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                   5.9691(9)
_cell_length_b                   24.987(4)
_cell_length_c                   5.9579(9)
_cell_measurement_temperature    293(2)
_cell_volume                     888.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4233
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    37.208
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   emperical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.704
_refine_diff_density_min         -1.800
_refine_diff_density_rms         0.361
_refine_ls_extinction_coef       0.00122(11)
_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     36
_refine_ls_number_reflns         591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0393P)^2^+8.4635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                563
_reflns_number_total             591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050941isi20050610_100724.cif
_cod_data_source_block           lazngem
_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               4310070