Synthesis, structure and magnetic properties of two mixed-valence icosanuclear nanocages.
Wang, Hui; Xu, Xiaoling; Jiang, Yimin; Yao, Pengfei; Li, Bo; Zou, Huahong; Zhou, Jinglin; Chen, Zilu; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15141–15147; doi:10.1039/c8dt03444c

data_7047738
_publ_section_title
;
 Synthesis, structure and magnetic properties of two mixed-valence
 icosanuclear nanocages.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15141
_journal_page_last               15147
_journal_paper_doi               10.1039/c8dt03444c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C48 H48 Co20 N72 O24 S24, O8 S2, C H4 O, 6(C3 H7 N O), 3(H2 O)'
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_space_group_name_Hall           '-P 2ac 2ab 3'
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_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2018-08-24 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_diffrn_reflns_av_unetI/netI     0.0210
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
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_exptl_crystal_density_diffrn    1.701
_exptl_crystal_description       block
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_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0607
_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^)+(0.0997P)^2^+107.3862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.2070
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3979
_reflns_number_total             5325
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03444c2.cif
_cod_data_source_block           C20
_cod_depositor_comments
'Adding full bibliography for 7047738--7047739.cif.'
_cod_original_cell_volume        18289.3(3)
_cod_database_code               7047738
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.557
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_shelx_res_checksum              52497