Tm~2.22~Co~6~Sn~20~ and TmLi~2~Co~6~Sn~20~ stannides as disordered derivatives of the Cr~23~C~6~ structure type
Stetskiv, Andrij; Rozdzynska-Kielbik, Beata; Pavlyuk, Volodymyr; Acta Crystallographica Section C 69 (2013) 683–688; doi:10.1107/S0108270113014492

data_2019038
_publ_section_title
;
 Tm~2.22~Co~6~Sn~20~ and TmLi~2~Co~6~Sn~20~ stannides as disordered
 derivatives of the Cr~23~C~6~ structure type
;
_journal_coeditor_code           KU3095
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              683
_journal_page_last               688
_journal_paper_doi               10.1107/S0108270113014492
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Tm2.22 Co6 Sn20'
_chemical_formula_moiety         'Co6 Sn20 Tm2.22'
_chemical_formula_sum            'Co6 Sn20 Tm2.22'
_chemical_formula_weight         3102.13
_chemical_name_systematic
;
Dithulium hexacobalt icosastannide
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5365(7)
_cell_length_b                   13.5365(7)
_cell_length_c                   13.5365(7)
_cell_measurement_reflns_used    3055
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      4.26
_cell_volume                     2480.4(2)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Oxford Xcalibur3 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3055
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         4.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    31.413
_exptl_absorpt_correction_T_max  0.312
_exptl_absorpt_correction_T_min  0.196
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    8.325
_exptl_crystal_density_meas      8.29(5)
_exptl_crystal_density_method    volumetric
_exptl_crystal_description       prism
_exptl_crystal_F_000             5259.6
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.515
_refine_diff_density_min         -2.189
_refine_ls_extinction_coef       0.000030(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0579P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0813
_reflns_number_gt                152
_reflns_number_total             184
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3095.cif
_cod_data_source_block           I
_cod_database_code               2019038
_cod_database_fobs_code          2019038