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_1517190
_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            'C145 H234 N48 Ni16 O96 S8'
_chemical_formula_weight         5381.63
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 119.9980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   44.0087(6)
_cell_length_b                   20.5888(3)
_cell_length_c                   26.8381(3)
_cell_measurement_reflns_used    22130
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.0410
_cell_measurement_theta_min      3.9940
_cell_volume                     21060.1(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 5.2797
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41765
_diffrn_reflns_point_group_measured_fraction_full 0.613
_diffrn_reflns_point_group_measured_fraction_max 0.591
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.102
_diffrn_reflns_theta_min         3.320
_exptl_absorpt_coefficient_mu    3.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       prism
_exptl_crystal_F_000             11136
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.751
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details
;
 Flack x determined using 4037 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.002(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2820
_refine_ls_number_reflns         24909
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0960P)^2^+33.6616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1405
_reflns_Friedel_coverage         0.218
_reflns_Friedel_fraction_full    0.230
_reflns_Friedel_fraction_max     0.212
_reflns_number_gt                23413
_reflns_number_total             24909
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4sc01973c2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 1517188--1517192.cif.'
_cod_database_code               1517190
_shelxl_version_number           2013-4
_shelx_res_checksum              50374