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_7026744
_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            'C45 H82 Fe5 N7 O34'
_chemical_formula_weight         1544.43
_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                75.873(8)
_cell_angle_beta                 70.197(8)
_cell_angle_gamma                78.956(8)
_cell_formula_units_Z            2
_cell_length_a                   12.8196(9)
_cell_length_b                   15.1458(10)
_cell_length_c                   18.8635(13)
_cell_measurement_temperature    293(2)
_cell_volume                     3317.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.1251
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21141
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1606
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.757
_refine_diff_density_min         -2.158
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         10997
_refine_ls_number_restraints     1791
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0681
_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^)+(0.0818P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                6443
_reflns_number_total             10997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00655f.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7026744