Two new ternary lanthanide antimony chalcogenides: Yb4Sb2S11.25 and Tm4Sb2Se11.68 containing chalcogenide Q2− and dichalcogenide (Q2)2− anions
Babo, Jean-Marie; Albrecht-Schmitt, Thomas E.; Journal of Solid State Chemistry 187 (2012) 264–268; doi:10.1016/j.jssc.2012.01.020

data_1563029
_publ_section_title
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 Two new ternary lanthanide antimony chalcogenides: Yb4Sb2S11.25 and
 Tm4Sb2Se11.68 containing chalcogenide Q2&#x2212; and dichalcogenide
 (Q2)2&#x2212; anions
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              264
_journal_page_last               268
_journal_paper_doi               10.1016/j.jssc.2012.01.020
_journal_volume                  187
_journal_year                    2012
_chemical_formula_moiety         Yb4Sb2S11.25
_chemical_formula_sum            'S2.81 Sb0.5 Yb'
_chemical_formula_weight         324.08
_chemical_name_common            'Ytterbium Antimony Sulfide'
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n 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            8
_cell_length_a                   12.4455(3)
_cell_length_b                   5.34120(10)
_cell_length_c                   12.0579(3)
_cell_measurement_temperature    296(2)
_cell_volume                     801.54(3)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12330
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    27.848
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    5.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1123
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.045
_refine_diff_density_max         0.981
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.231
_refine_ls_extinction_coef       0.00106(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   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         967
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0180
_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^)+(0.0131P)^2^+1.2657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0368
_refine_ls_wR_factor_ref         0.0398
_reflns_number_gt                820
_reflns_number_total             967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-187-264.cif
_cod_data_source_block           Yb4Sb2S11.25
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'N/A' was changed to '?' --
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      pnnm
_cod_original_formula_sum        'S2.81 Sb0.50 Yb'
_cod_database_code               1563029