Selective total encapsulation of the sulfate anion by neutral nano-jars
Isurika R. Fernando; Stuart A. Surmann; Alexander A. Urech; Alexander M. Poulsen; Gellert Mezei; Chem.Commun. 48 (2012) 6860–; doi:10.1039/c2cc32074f

data_7107896
_publ_section_title
;
 Selective total encapsulation of the sulfate anion by neutral nano-jars
;
_journal_name_full               Chem.Commun.
_journal_page_first              6860
_journal_paper_doi               10.1039/c2cc32074f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C158 H232 Cu28 N58 O32 S'
_chemical_formula_weight         5267.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.5790(10)
_cell_angle_beta                 100.9640(10)
_cell_angle_gamma                116.4300(10)
_cell_formula_units_Z            2
_cell_length_a                   20.4917(3)
_cell_length_b                   20.7379(3)
_cell_length_c                   28.6519(6)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.23
_cell_volume                     10258.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            462322
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    2.919
_exptl_absorpt_correction_T_max  0.6854
_exptl_absorpt_correction_T_min  0.3231
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5340
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.695
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2492
_refine_ls_number_reflns         48814
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                34873
_reflns_number_total             48814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32074f.txt
_cod_data_source_block           Bu4N-1
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7107896