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_7107897
_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            'C160.5 H257 Cu31 N64 O35 S'
_chemical_formula_weight         5645.10
_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                103.685(3)
_cell_angle_beta                 94.975(3)
_cell_angle_gamma                110.593(3)
_cell_formula_units_Z            2
_cell_length_a                   20.4153(9)
_cell_length_b                   22.9100(11)
_cell_length_c                   25.8662(12)
_cell_measurement_reflns_used    9302
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.23
_cell_volume                     10809.7(9)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            206783
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    3.062
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4784
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5726
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.168
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2404
_refine_ls_number_reflns         38159
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      2.849
_refine_ls_R_factor_all          0.1667
_refine_ls_R_factor_gt           0.1332
_refine_ls_shift/su_max          0.774
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.4289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4066
_refine_ls_wR_factor_ref         0.4150
_reflns_number_gt                27784
_reflns_number_total             38159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32074f.txt
_cod_data_source_block           Bu4N-2
_cod_original_sg_symbol_H-M      'P-1 '
_cod_original_formula_sum        'C160.50 H257 Cu31 N64 O35 S'
_cod_database_code               7107897