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_4334894
_publ_contact_author_address
;Department of Chemistry
W374 Chemsitry 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            'C74 H46 Al32 N4 O146 S10 Zn2'
_chemical_formula_weight         4641.85
_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             2012-02-03T09:36:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                82.821(19)
_cell_angle_beta                 70.598(17)
_cell_angle_gamma                65.362(18)
_cell_formula_units_Z            1
_cell_length_a                   16.733(7)
_cell_length_b                   18.034(10)
_cell_length_c                   21.925(11)
_cell_measurement_reflns_used    8430
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.22
_cell_volume                     5672(5)
_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 v2.5.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD phi and omega 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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            81209
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.530
_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    1.359
_exptl_crystal_description       blocky
_exptl_crystal_F_000             2322
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.098
_refine_diff_density_max         2.026
_refine_diff_density_min         -2.609
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1227
_refine_ls_number_reflns         22035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1677P)^2^+1.6280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2234
_refine_ls_wR_factor_ref         0.2364
_reflns_number_gt                17370
_reflns_number_total             22035
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400321k_si_003.cif
_cod_data_source_block           squeeze
_cod_database_code               4334894