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_4324348
_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            'Ru4.15 Sn4.96 Zn5.85'
_chemical_formula_weight         1391.21
_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                   8.3394(17)
_cell_length_b                   4.2914(9)
_cell_length_c                   28.864(6)
_cell_measurement_reflns_used    142
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      5.8
_cell_volume                     1033.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            12656
_diffrn_reflns_theta_full        33.01
_diffrn_reflns_theta_max         33.01
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    30.856
_exptl_absorpt_correction_T_max  0.0751
_exptl_absorpt_correction_T_min  0.0218
_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    8.946
_exptl_crystal_F_000             2425
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.695
_refine_diff_density_min         -3.425
_refine_diff_density_rms         0.551
_refine_ls_extinction_coef       0.00060(8)
_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   1.052
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0614P)^2^+4.1600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                1669
_reflns_number_total             2169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101720m_si_002_2.cif
_cod_data_source_block           Ru4.15Sn4.96Zn5.85
_cod_database_code               4324348