Synthesis, crystal structure and some physical properties of RuZn3.
Allio, Céline; Harbrecht, Bernd; Dalton transactions (Cambridge, England : 2003)  (2006) 5352–5356; doi:10.1039/b609434a

data_7007706
_publ_section_title
;
 Synthesis, crystal structure and some physical properties of RuZn3.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5352
_journal_page_last               5356
_journal_paper_doi               10.1039/b609434a
_journal_year                    2006
_chemical_formula_moiety         'Ru Zn3'
_chemical_formula_sum            'Ru Zn3'
_chemical_formula_weight         297.18
_chemical_melting_point          1373(2)
_chemical_name_common            'Ru4 Zn12'
_chemical_name_systematic
;
Ru4 Zn12
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m 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                   3.7682(3)
_cell_length_b                   3.7682(3)
_cell_length_c                   15.5478(13)
_cell_measurement_reflns_used    153
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.62
_cell_measurement_theta_min      10.31
_cell_volume                     220.77(3)
_computing_cell_refinement       'IPDS software'
_computing_data_collection       'IPDS (Stoe & Cie)'
_computing_data_reduction        'IPDS software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'IPDS II (Stoe & Cie)'
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2401
_diffrn_reflns_theta_full        32.82
_diffrn_reflns_theta_max         32.82
_diffrn_reflns_theta_min         5.25
_exptl_absorpt_coefficient_mu    38.448
_exptl_absorpt_correction_T_max  0.3940
_exptl_absorpt_correction_T_min  0.2094
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    8.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-shaped
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.903
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0180
_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                141
_reflns_number_total             153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609434a.txt
_cod_data_source_block           RuZn3
_cod_database_code               7007706