Crystal structure of the new A 2 SnTa 6 X 18 (A = K, Rb, Cs; X = Cl, Br) cluster compounds
Lemoine, P.; Wilmet, M.; Malaman, B.; Paofai, S.; Dumait, N.; Cordier, S.; Journal of Solid State Chemistry 257 (2018) 72–79; doi:10.1016/j.jssc.2017.09.027

data_1561319
_publ_section_title
;
 Crystal structure of the new A 2 SnTa 6 X 18 (A = K, Rb, Cs; X = Cl, Br)
 cluster compounds
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              72
_journal_page_last               79
_journal_paper_doi               10.1016/j.jssc.2017.09.027
_journal_volume                  257
_journal_year                    2018
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'Br18 K2 Sn Ta6'
_chemical_formula_sum            'Br18 K2 Sn Ta6'
_chemical_formula_weight         2720.97
_chemical_name_systematic        'K2 Sn Ta6 Br18'
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.7497(12)
_cell_length_b                   9.7497(12)
_cell_length_c                   27.0453(32)
_cell_measurement_reflns_used    1551
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8208
_cell_measurement_theta_min      2.2591
_cell_measurement_wavelength     0.71073
_cell_volume                     2226.4(5)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2014)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    "'SIR97 (Altomare et al., 1999)'"
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'APEXII, Bruker'
_diffrn_measurement_method       'CCD rotation images'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            10810
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.944
_diffrn_reflns_theta_min         2.259
_exptl_absorpt_coefficient_mu    47.352
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.5913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3468
_exptl_crystal_size_max          0.022
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.450
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.354
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         1451
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0517
_reflns_number_gt                1057
_reflns_number_total             1451
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2019-257-72.cif
_cod_data_source_block           K2SNTA6BR18
_cod_original_cell_volume        2226.4(6)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1561319
_shelx_res_checksum              9218