Facile Synthesis of the Tridecameric Al13 Nanocluster Al13(μ3-OH)6(μ2-OH)18(H2O)24(NO3)15
Jason T. Gatlin; Zachary L. Mensinger; Lev N. Zakharov; David MacInnes; Darren W. Johnson; Inorganic Chemistry 47 (2008) 1267–1269; doi:10.1021/ic7020808

data_4304554
_publ_section_title
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Facile Synthesis of the Tridecameric Al13 Nanocluster
Al13(\m3-OH)6(\m2-OH)18(H2O)24(NO3)15
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1267
_journal_page_last               1269
_journal_paper_doi               10.1021/ic7020808
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Al13 H90 N15 O102'
_chemical_formula_weight         2283.61
_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                77.6010(10)
_cell_angle_beta                 74.0590(10)
_cell_angle_gamma                87.6480(10)
_cell_formula_units_Z            1
_cell_length_a                   12.8256(8)
_cell_length_b                   13.1667(8)
_cell_length_c                   13.4201(8)
_cell_measurement_reflns_used    8070
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.27
_cell_volume                     2127.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22455
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9682
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+1.3943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                7790
_reflns_number_total             9682
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7020808-file002.cif
_cod_data_source_block           jtg27
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_formula_sum        'H90 Al13 N15 O102'
_cod_database_code               4304554