A hexanuclear iron(iii) complex of a hexadentate fully conjugated diimine ligand derived from 1,4-diformyl-2,3-dihydroxybenzene
Feltham, Humphrey L. C.; Larsen, David S.; Brooker, Sally; New Journal of Chemistry 33 (2009) 2001–; doi:10.1039/b9nj00347a

data_7051754
_publ_section_title
;
 A hexanuclear iron(iii) complex of a hexadentate fully conjugated
 diimine ligand derived from 1,4-diformyl-2,3-dihydroxybenzene
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2001
_journal_paper_doi               10.1039/b9nj00347a
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C104.5 H108 Fe6 N10 O32.5'
_chemical_formula_weight         2359.11
_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                74.707(7)
_cell_angle_beta                 80.588(7)
_cell_angle_gamma                75.863(7)
_cell_formula_units_Z            2
_cell_length_a                   16.940(4)
_cell_length_b                   17.775(5)
_cell_length_c                   19.317(5)
_cell_measurement_reflns_used    6512
_cell_measurement_temperature    92(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.20
_cell_volume                     5410(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      92(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker Kappa Apex II area detector'
_diffrn_measurement_method       '\f and \w 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  0.1504
_diffrn_reflns_av_sigmaI/netI    0.1942
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48640
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.9498
_exptl_absorpt_correction_T_min  0.7229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2442
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.548
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1389
_refine_ls_number_reflns         17749
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.2340
_refine_ls_R_factor_gt           0.1570
_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^)+(0.0920P)^2^+90.4977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3179
_refine_ls_wR_factor_ref         0.3556
_reflns_number_gt                10931
_reflns_number_total             17749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00347a.txt
_cod_data_source_block           hf84b
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C104.50 H108 Fe6 N10 O32.50'
_cod_database_code               7051754