Planar Symmetry Incompatibility in Ru-Sn-Zn Pseudo-Decagonal Approximants Composed of Novel Pentagonal Antiprisms
Ding-Bang Xiong; Norihiko L. Okamoto; Haruyuki Inui; Inorganic Chemistry 50 (2011) 827–835; doi:10.1021/ic101720m

data_4324347
_publ_section_title
;
 Planar Symmetry Incompatibility in Ru-Sn-Zn Pseudo-Decagonal Approximants
 Composed of Novel Pentagonal Antiprisms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              827
_journal_page_last               835
_journal_paper_doi               10.1021/ic101720m
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Ru2 Sn2 Zn3'
_chemical_formula_weight         635.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   8.2219(16)
_cell_length_b                   4.1925(8)
_cell_length_c                   13.625(3)
_cell_measurement_reflns_used    118
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      7.4
_cell_volume                     469.66(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3785
_diffrn_reflns_theta_full        29.89
_diffrn_reflns_theta_max         29.89
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    31.579
_exptl_absorpt_correction_T_max  0.0638
_exptl_absorpt_correction_T_min  0.0266
_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    8.989
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.327
_refine_diff_density_min         -2.362
_refine_diff_density_rms         0.517
_refine_ls_extinction_coef       0.0044(5)
_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   1.193
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0503P)^2^+2.8741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                703
_reflns_number_total             732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101720m_si_002_1.cif
_cod_data_source_block           Ru2Sn2Zn3
_cod_original_cell_volume        469.67(16)
_cod_database_code               4324347