V2Al5Ge5: first ternary intermetallic in the V-Al-Ge system accessible in liquid aluminium.
Wu, Xiuni; Bilc, Daniel; Mahanti, Subhendra D; Kanatzidis, Mercouri G; Chemical communications (Cambridge, England)  (2004) 1506–1507; doi:10.1039/b404035j

data_7102714
_publ_section_title
;
 V2Al5Ge5: first ternary intermetallic in the V-Al-Ge system accessible
 in liquid aluminium.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1506
_journal_page_last               1507
_journal_paper_doi               10.1039/b404035j
_journal_year                    2004
_chemical_formula_sum            'Al5 Ge5 V2'
_chemical_formula_weight         599.73
_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                   5.4072(10)
_cell_length_b                   12.978(2)
_cell_length_c                   11.362(2)
_cell_measurement_temperature    293(2)
_cell_volume                     797.4(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 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0965
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6346
_diffrn_reflns_theta_full        37.92
_diffrn_reflns_theta_max         37.92
_diffrn_reflns_theta_min         11.48
_exptl_absorpt_coefficient_mu    21.293
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'metallic luster'
_exptl_crystal_density_diffrn    4.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle crystal'
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          '0.22 mm'
_exptl_crystal_size_mid          '0.17 mm'
_exptl_crystal_size_min          '0.15 mm'
_refine_diff_density_max         2.207
_refine_diff_density_min         -1.843
_refine_diff_density_rms         0.473
_refine_ls_extinction_coef       0.0099(7)
_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   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0414P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                794
_reflns_number_total             1133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b404035j.txt
_cod_data_source_block           1xw142a3
_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_sg_symbol_H-M      Cmcm
_cod_database_code               7102714