Ru9Zn7Sb8: A Structure with a 2 x 2 x 2 Supercell of the Half-Heusler Phase
Ding-Bang Xiong; Yufeng Zhao; Norihiko L. Okamoto; Clemens Pietzonka; Takeshi Waki; Haruyuki Inui; Inorganic Chemistry 49 (2010) 10536–10542; doi:10.1021/ic1015669

data_4317047
_publ_section_title
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 Ru9Zn7Sb8: A Structure with a 2 x 2 x 2 Supercell of the Half-Heusler
 Phase
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10536
_journal_page_last               10542
_journal_paper_doi               10.1021/ic1015669
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Ru9 Sb8 Zn7'
_chemical_formula_weight         2341.22
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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                   11.9062(14)
_cell_length_b                   11.9062(14)
_cell_length_c                   11.9062(14)
_cell_measurement_reflns_used    123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      6.5
_cell_volume                     1687.8(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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0106
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6026
_diffrn_reflns_theta_full        32.95
_diffrn_reflns_theta_max         32.95
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    30.037
_exptl_absorpt_correction_T_max  0.0753
_exptl_absorpt_correction_T_min  0.0290
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'X-RED (1.02)-Data Reduction Program. Stoe & Cie., Darmstadt (Germany), 2001'
_exptl_crystal_density_diffrn    9.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.231
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       0.00046(3)
_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   1.520
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.520
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0095P)^2^+89.7839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                201
_reflns_number_total             202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1015669_si_002.cif
_cod_data_source_block           Ru9Zn7Sb8
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4317047