SO42−anion directed hexagonal-prismatic cages via cooperative C‒H⋯O hydrogen bonds
Pang, Jiandong; Jiang, Feilong; Yuan, Daqiang; Zheng, Jun; Wu, Mingyan; Liu, Guoliang; Su, Kongzhao; Hong, Maochun; Chem. Sci. 5 (2014) 4163–; doi:10.1039/C4SC01973C

data_1517188
_publ_section_title
;
 SO42&#x2212;anion directed hexagonal-prismatic cages via cooperative
 C--H&#x22EF;O hydrogen bonds
;
_journal_issue                   11
_journal_name_full               'Chem. Sci.'
_journal_page_first              4163
_journal_paper_doi               10.1039/C4SC01973C
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C314 H589 N96 Ni32 O224 S11'
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_chemical_name_systematic
;
 ?
;
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_diffrn_reflns_av_unetI/netI     0.0918
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            bluish
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_exptl_crystal_description       plate
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_refine_ls_number_reflns         55850
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_refine_ls_R_factor_all          0.2198
_refine_ls_R_factor_gt           0.1773
_refine_ls_shift/su_max          0.180
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4747
_refine_ls_wR_factor_ref         0.5025
_reflns_Friedel_coverage         0.000
_reflns_number_gt                37230
_reflns_number_total             55850
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc01973c2.cif
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_cod_depositor_comments
'Adding full bibliography for 1517188--1517192.cif.'
_cod_original_cell_volume        26087.7(11)
_cod_database_code               1517188
_shelxl_version_number           2013-4
_shelx_res_checksum              95282