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_1517191
_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            'C161 H363 N48 Ni16 O146 S8'
_chemical_formula_weight         6503.81
_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_measurement_theta_min      0.75092
_cell_volume                     28385.8(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_k_min       -42
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_diffrn_reflns_limit_l_min       -48
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.580
_diffrn_reflns_theta_min         3.316
_exptl_absorpt_coefficient_mu    2.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75092
_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            green
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       prism
_exptl_crystal_F_000             13636
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
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_refine_diff_density_min         -2.358
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         55711
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1124P)^2^+130.1946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                46658
_reflns_number_total             55711
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc01973c2.cif
_cod_data_source_block           exp_5778
_cod_depositor_comments
'Adding full bibliography for 1517188--1517192.cif.'
_cod_database_code               1517191
_shelxl_version_number           2013-4
_shelx_res_checksum              93513