Cation behavior at an artificial cell interface: binding distinguished by ion hydration energetics and size.
Merca, Alice; Bögge, Hartmut; Schmidtmann, Marc; Zhou, Yunshan; Haupt, Erhard T. K.; Sarker, M. Khaled; Hill, Craig L.; Müller, Achim; Chemical communications (Cambridge, England)  (2008) 948–950; doi:10.1039/b718260k

data_7113136
_publ_section_title
;
 Cation behavior at an artificial cell interface: binding distinguished by
 ion hydration energetics and size.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              948
_journal_page_last               950
_journal_paper_doi               10.1039/b718260k
_journal_year                    2008
_chemical_formula_sum            'Al19 H932 Mo132 N15 O928 S30'
_chemical_formula_weight         30136.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2007-04-02 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   45.511(2)
_cell_length_b                   46.365(2)
_cell_length_c                   45.951(2)
_cell_measurement_reflns_used    7579
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.18
_cell_volume                     96962(7)
_computing_cell_refinement       'SAINT (Bruker AXS, 2001)'
_computing_data_collection       'SMART (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT (Bruker AXS, 2001)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS SMART 1K'
_diffrn_measurement_method       omega-scan
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            290029
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             58928
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.603
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4113
_refine_ls_number_reflns         105031
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+800.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                74506
_reflns_number_total             105031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718260k.txt
_cod_data_source_block           kringe
_cod_original_cell_volume        96961(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'H932 Al19 Mo132 N15 O928 S30'
_cod_database_code               7113136