Oxo-, Hydroxo-, and Peroxo-Bridged Fe(III) Phosphonate Cages
Sanjit Konar; Nattamai Bhuvanesh; Abraham Clearfield; Journal of the American Chemical Society 128 (2006) 9604–9605; doi:10.1021/ja063388s

data_4110787
_publ_section_title
;
 Oxo-, Hydroxo-, and Peroxo-Bridged Fe(III) Phosphonate Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9604
_journal_page_last               9605
_journal_paper_doi               10.1021/ja063388s
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C78 H119 Fe4 N8 O18 P3'
_chemical_formula_weight         1771.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 92.539(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.865(16)
_cell_length_b                   19.796(15)
_cell_length_c                   20.370(15)
_cell_measurement_temperature    110(2)
_cell_volume                     8808(11)
_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      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54939
_diffrn_reflns_theta_full        23.53
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    3.735
_exptl_absorpt_correction_type   'Bruker SADABS V2.10'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_description       Polygonal
_exptl_crystal_F_000             5229
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.203
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.610
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         13064
_refine_ls_number_restraints     599
_refine_ls_restrained_S_all      1.604
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.1045
_refine_ls_shift/su_max          3.409
_refine_ls_shift/su_mean         0.082
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3175
_refine_ls_wR_factor_ref         0.3506
_reflns_number_gt                10676
_reflns_number_total             13064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063388ssi20060515_052817.cif
_cod_data_source_block           4
_cod_database_code               4110787