Contaminant adsorption on nanoscale particles: structural and theoretical characterization of cu(2+) bonding on the surface of keggin-type polyaluminum (al30) molecular species.
Abeysinghe, Samangi; Corum, Katie W.; Neff, Diane L.; Mason, Sara E.; Forbes, Tori Z.; Langmuir : the ACS journal of surfaces and colloids 29 (2013) 14124–14134; doi:10.1021/la402736t

data_4508610
_publ_section_title
;
 Contaminant adsorption on nanoscale particles: structural and theoretical
 characterization of cu(2+) bonding on the surface of keggin-type
 polyaluminum (al30) molecular species.
;
_journal_issue                   46
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              14124
_journal_page_last               14134
_journal_paper_doi               10.1021/la402736t
_journal_volume                  29
_journal_year                    2013
_chemical_formula_sum            'C90 H50 Al30 Cu2 O184 S18'
_chemical_formula_weight         5588.86
_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_date             2012-02-06T11:19:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                73.966(10)
_cell_angle_beta                 80.078(10)
_cell_angle_gamma                62.392(9)
_cell_formula_units_Z            1
_cell_length_a                   18.323(5)
_cell_length_b                   18.469(5)
_cell_length_c                   24.985(8)
_cell_measurement_temperature    210(2)
_cell_volume                     7191(4)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CrystalMaker v2.5.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            135761
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             2798
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.095
_refine_diff_density_max         2.141
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1303
_refine_ls_number_reflns         25292
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1847P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2456
_refine_ls_wR_factor_ref         0.2634
_reflns_number_gt                17669
_reflns_number_total             25292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            la402736t_si_002.cif
_cod_data_source_block           sam-sr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508610