Octanuclear Aluminum(III) and Iron(III) Phosphonate Cages Encapsulating Two NaI Ions
Zi-Yi Du; Yu-Hui Sun; Qing-Yan Liu; Yong-Rong Xie; He-Rui Wen; Inorganic Chemistry 48 (2009) 7015–7017; doi:10.1021/ic901130a

data_4302886
_publ_contact_author_address
;
 College of Chemistry and Life Science,
 Gannan Normal University,
 Ganzhou, Jiangxi 341000, P. R. China
;
_publ_contact_author_email       ziyidu@gmail.com
_publ_contact_author_fax         +86-797-8393670
_publ_contact_author_name        'Dr. Zi-Yi Du'
_publ_contact_author_phone       +86-797-8393670
_publ_section_title
;
Octanuclear Aluminum(III) and Iron(III) Phosphonate Cages Encapsulating Two
NaI Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7015
_journal_page_last               7017
_journal_paper_doi               10.1021/ic901130a
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C36 H162 Fe8 N12 Na2 O100 P24'
_chemical_formula_weight         3599.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.453(2)
_cell_length_b                   24.453(2)
_cell_length_c                   24.453(2)
_cell_measurement_temperature    296(2)
_cell_volume                     14622(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61008
_diffrn_reflns_theta_full        21.57
_diffrn_reflns_theta_max         21.57
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedron-like
_exptl_crystal_F_000             7408
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1015P)^2^+56.3516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                2327
_reflns_number_total             2820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901130a_si_002_1.cif
_cod_data_source_block           2
_cod_database_code               4302886