Syntheses and Structures of Sc2Nb4-xSn5, YNb6Sn6, and ErNb6Sn5: Exploratory Studies in Ternary Rare-Earth Niobium Stannides
Cheng-Yang Yue; Xiao-Wu Lei; Inorganic Chemistry 51 (2012) 2461–2471; doi:10.1021/ic202414h

data_4328405
_publ_contact_author_address
;
   Department of Chemistry and Chemical Engineering,
   Jining University,
   Qufu, Shandong, 273155, China
;
_publ_contact_author_email       leixw@fjirsm.ac.cn
_publ_contact_author_name
;
Xiao-Wu Lei 
;
_publ_section_title
;
 Syntheses and Structures of Sc2Nb4-xSn5, YNb6Sn6, and ErNb6Sn5:
 Exploratory Studies in Ternary Rare-Earth Niobium Stannides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2461
_journal_page_last               2471
_journal_paper_doi               10.1021/ic202414h
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Nb6 Sn6 Y'
_chemical_formula_weight         1358.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           191
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m 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                120.00
_cell_formula_units_Z            1
_cell_length_a                   5.7498(6)
_cell_length_b                   5.7498(6)
_cell_length_c                   9.5003(15)
_cell_measurement_temperature    293(2)
_cell_volume                     272.00(6)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2119
_diffrn_reflns_theta_full        27.36
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    24.757
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.2902
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'silvery white'
_exptl_crystal_density_diffrn    8.294
_exptl_crystal_description       Prism
_exptl_crystal_F_000             585
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         1.446
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       0.0176(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   1.013
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0156
_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^)+(0.0155P)^2^+0.1895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0333
_refine_ls_wR_factor_ref         0.0341
_reflns_number_gt                150
_reflns_number_total             165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202414h_si_002_3.cif
_cod_data_source_block           YNb6Sn6
_cod_database_code               4328405