Self-assembly of a Si-based cage by the formation of 24 equivalent covalent bonds.
Holmes, Jessica L.; Abrahams, Brendan F.; Ahveninen, Anna; Boughton, Berin A.; Hudson, Timothy A.; Robson, Richard; Thinagaran, Dinaiz; Chemical communications (Cambridge, England) 54 (2018) 11877–11880; doi:10.1039/c8cc06405a

data_7122418
_publ_section_title
;
 Self-assembly of a Si-based cage by the formation of 24 equivalent
 covalent bonds.
;
_journal_issue                   84
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11877
_journal_page_last               11880
_journal_paper_doi               10.1039/c8cc06405a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C212 H298 Br2 N12 O40 Si6'
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_space_group_crystal_system      cubic
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_space_group_name_Hall           'F -4 2 3'
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_symmetry_space_group_name_Hall  'F -4 2 3'
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2017-09-21 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
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_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.990
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_diffrn_reflns_number            3975
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.841
_diffrn_reflns_theta_min         4.473
_diffrn_source                   'SuperNova (Cu) X-ray Source'
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       tetrahedron
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_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.554
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_refine_ls_abs_structure_details
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 Refined as an inversion twin.
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_refine_ls_abs_structure_Flack   0.42(10)
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_refine_ls_number_parameters     79
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_refine_ls_R_factor_all          0.0849
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1870P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2178
_refine_ls_wR_factor_ref         0.2300
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.996
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_reflns_number_gt                1276
_reflns_number_total             1510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc06405a2.cif
_cod_data_source_block           Si6ctc4
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '__diffrn_source' replaced with '_diffrn_source'.

Automatic conversion script
Id: cif_correct_tags 4968 2017-02-21 14:55:21Z antanas 

 Adding full bibliography for 7122418--7122419.cif.
;
_cod_original_cell_volume        21850.5(14)
_cod_database_code               7122418
_shelxl_version_number           2014/6
_shelx_res_checksum              56869
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