The heterocubane [TerSnAs]<sub>4</sub>.
Hinz, Alexander; Goicoechea, Jose M.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8879–8883; doi:10.1039/c8dt01993b

data_7046685
_publ_section_title
;
 The heterocubane [TerSnAs]<sub>4</sub>.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8879
_journal_page_last               8883
_journal_paper_doi               10.1039/c8dt01993b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C96 H100 As4 Sn4, 1.5(C7 H8)'
_chemical_formula_sum            'C106.5 H112 As4 Sn4'
_chemical_formula_weight         2166.39
_chemical_name_systematic
;
 [As4Sn4(Ter)4]*1.5tol
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-04-27 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                81.922(2)
_cell_angle_beta                 85.928(2)
_cell_angle_gamma                71.265(2)
_cell_formula_units_Z            2
_cell_length_a                   14.1569(3)
_cell_length_b                   14.5547(3)
_cell_length_c                   24.0923(5)
_cell_measurement_reflns_used    24901
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.9498
_cell_measurement_theta_min      3.2288
_cell_volume                     4652.75(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4102
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            53723
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.141
_diffrn_reflns_theta_min         3.231
_exptl_absorpt_coefficient_mu    10.368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       block
_exptl_crystal_F_000             2166
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.373
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1193
_refine_ls_number_reflns         19219
_refine_ls_number_restraints     444
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+8.6826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17451
_reflns_number_total             19219
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01993b2.cif
_cod_data_source_block           AH388B
_cod_depositor_comments
'Adding full bibliography for 7046685--7046689.cif.'
_cod_original_formula_sum        'C106.50 H112 As4 Sn4'
_cod_database_code               7046685
_shelx_estimated_absorpt_t_min   0.257
_shelx_estimated_absorpt_t_max   0.491
_shelxl_version_number           2013-4
_shelx_res_checksum              45211