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_1563028
_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
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_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         Tm4Sb2Se11.68
_chemical_formula_sum            'Sb2 Se11.68 Tm4'
_chemical_formula_weight         1841.47
_chemical_name_common            'Thulium Antimony Selenide'
_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            2
_cell_length_a                   13.126(2)
_cell_length_b                   5.6233(10)
_cell_length_c                   12.499(2)
_cell_measurement_temperature    296(2)
_cell_volume                     922.6(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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4693
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    45.027
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    6.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1558
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.108
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0344P)^2^+13.4794P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                920
_reflns_number_total             1105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-187-264.cif
_cod_data_source_block           Tm4Sb2Se11.68
_cod_depositor_comments
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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_cell_volume        922.5(3)
_cod_original_sg_symbol_H-M      pnnm
_cod_database_code               1563028