Sn4−δB12Se12[Qx], Q = Se, Te, a B12 Cluster Tunnel Framework Hosting Neutral Chalcogen Chains
Chica, Daniel G.; Spanopoulos, Ioannis; Hao, Shiqiang; Wolverton, Chris; Kanatzidis, Mercouri G.; Chemistry of Materials  (2021) –; doi:10.1021/acs.chemmater.0c04503

data_4003878
_publ_section_title
;
 Sn4&#x2212;\dB12Se12[Qx], Q = Se, Te, a B12 Cluster Tunnel Framework
 Hosting Neutral Chalcogen Chains
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c04503
_journal_year                    2021
_chemical_formula_moiety         'B12 Se12 Sn4, Se3.793'
_chemical_formula_sum            'B12 Se15.8 Sn4'
_chemical_formula_weight         1851.45
_space_group_crystal_system      hexagonal
_space_group_IT_number           182
_space_group_name_Hall           'P 6c 2c'
_space_group_name_H-M_alt        'P 63 2 2'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.5927(7)
_cell_length_b                   13.5927(7)
_cell_length_c                   9.8167(5)
_cell_measurement_reflns_used    6608
_cell_measurement_temperature    292.98
_cell_measurement_theta_max      32.91
_cell_measurement_theta_min      3.00
_cell_volume                     1570.75(14)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      292.98
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16287
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.984
_diffrn_reflns_theta_min         2.702
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.445
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4573
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.915
_exptl_crystal_description       rod
_exptl_crystal_F_000             1594
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.021(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0140P)^2^+0.3017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0378
_reflns_Friedel_coverage         0.624
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1458
_reflns_number_total             1546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm0c04503_si_004.cif
_cod_data_source_block           Sn4B12B12(Se3,8)
_cod_original_cell_volume        1570.75(18)
_cod_original_formula_sum        'B12 Se15.80 Sn4'
_cod_database_code               4003878
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.979(14)
 0.021(14)
2. Uiso/Uaniso restraints and constraints
Uiso(Se3) = Uiso(Se4) = Uiso(Se5) = Uiso(Se6) = Uiso(Se7) = Uiso(Se8) =
Uiso(Se9) = Uiso(Se10) = Uiso(Se11) = Uiso(Se12)
;
_shelx_res_checksum              31267
_shelx_hkl_checksum              21483
_olex2_submission_special_instructions 'No special instructions were received'