Complex Alloys Containing Double-Mackay Clusters and (Sb1-δZnδ)24 Snub Cubes Filled with Highly Disordered Zinc Aggregates: Synthesis, Structures, and Physical Properties of Ruthenium Zinc Antimonides
Ding-Bang Xiong; Yufeng Zhao; Walter Schnelle; Norihiko L. Okamoto; Haruyuki Inui; Inorganic Chemistry 49 (2010) 10788–10797; doi:10.1021/ic101804m

data_4317206
_publ_section_title
;
 Complex Alloys Containing Double-Mackay Clusters and (Sb1-\dZn\d)24 Snub
 Cubes Filled with Highly Disordered Zinc Aggregates: Synthesis,
 Structures, and Physical Properties of Ruthenium Zinc Antimonides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10788
_journal_page_last               10797
_journal_paper_doi               10.1021/ic101804m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'Ru13 Sb6.29 Zn91.56'
_chemical_formula_weight         8064.69
_chemical_name_systematic
; 
 Ruthenium zinc antimonide 
;
_space_group_IT_number           226
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4a 2 3'
_symmetry_space_group_name_H-M   'F m -3 c'
_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                   24.307(3)
_cell_length_b                   24.307(3)
_cell_length_c                   24.307(3)
_cell_measurement_temperature    293(2)
_cell_volume                     14361(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36349
_diffrn_reflns_theta_full        33.00
_diffrn_reflns_theta_max         33.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    34.841
_exptl_absorpt_correction_T_max  0.1933
_exptl_absorpt_correction_T_min  0.0663
_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    7.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             29116
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.985
_refine_diff_density_min         -2.480
_refine_diff_density_rms         0.555
_refine_ls_extinction_coef       0.000027(4)
_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   1.085
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0591
_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^)+(0.1009P)^2^+1331.2112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1696
_reflns_number_gt                936
_reflns_number_total             1215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101804m_si_002_3.cif
_cod_data_source_block           Ru13Sb6.29Zn91.56_CC
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        14362(3)
_cod_database_code               4317206