Surface Modification of Al30 Keggin-Type Polyaluminum Molecular Clusters
Samangi Abeysinghe; Daniel K. Unruh; Tori Z. Forbes; Inorganic Chemistry 52 (2013) 5991–5999; doi:10.1021/ic400321k

data_4334893
_publ_contact_author_address
;Department of Chemistry
W374 Chemistry Building
The University of Iowa
Iowa City, IA 52242-1294
USA
;
_publ_contact_author_fax         1-319-335-1270
_publ_contact_author_name        'Forbes, Tori M.'
_publ_contact_author_phone       1-319-384-1320
_publ_section_title
;
 Surface Modification of Al30 Keggin-Type Polyaluminum Molecular Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5991
_journal_page_last               5999
_journal_paper_doi               10.1021/ic400321k
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C48 H34 Al32 Cl4 N2 O132.5 S10'
_chemical_formula_weight         4084.52
_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             2011-11-28T16:00:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.312(6)
_cell_angle_beta                 105.266(6)
_cell_angle_gamma                106.516(6)
_cell_formula_units_Z            1
_cell_length_a                   13.952(2)
_cell_length_b                   16.319(3)
_cell_length_c                   23.056(4)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.28
_cell_volume                     4805.1(14)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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     0.0268
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16894
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         0.92
_exptl_absorpt_coefficient_mu    0.422
_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            colorless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       blocky
_exptl_crystal_F_000             2038
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.095
_refine_diff_density_max         1.659
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1056
_refine_ls_number_reflns         16894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2813
_refine_ls_wR_factor_ref         0.3022
_reflns_number_gt                12671
_reflns_number_total             16894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400321k_si_002.cif
_cod_data_source_block           finalal32
_cod_original_cell_volume        4805.1(15)
_cod_original_formula_sum        'C48 H34 Al32 Cl4 N2 O132.50 S10'
_cod_database_code               4334893