Aggregation of dinuclear {Fe2hpdta} units to form polynuclear oxy/hydroxy-bridged Fe(III) coordination complexes.
Schmitt, Wolfgang; Zhang, Lei; Anson, Christopher E.; Powell, Annie K.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 10279–10285; doi:10.1039/c0dt00655f

data_7026743
_publ_section_title
;
 Aggregation of dinuclear {Fe2hpdta} units to form polynuclear
 oxy/hydroxy-bridged Fe(III) coordination complexes.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10279
_journal_page_last               10285
_journal_paper_doi               10.1039/c0dt00655f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C68 H116 Fe18 N36 O82'
_chemical_formula_weight         3755.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                64.4540(10)
_cell_angle_beta                 81.699(2)
_cell_angle_gamma                87.770(2)
_cell_formula_units_Z            2
_cell_length_a                   17.0895(13)
_cell_length_b                   23.847(2)
_cell_length_c                   24.049(2)
_cell_measurement_temperature    200(2)
_cell_volume                     8747.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.1787
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36718
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2000)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unsymmetrical
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.098
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1842
_refine_ls_number_reflns         30833
_refine_ls_number_restraints     233
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1157P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2355
_reflns_number_gt                13706
_reflns_number_total             30833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00655f.txt
_cod_data_source_block           a
_cod_original_cell_volume        8746.9(12)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7026743