Hexanuclear Fe(iii) complexes and their thermal decomposition into an undecanuclear species
Sañudo, E. C.; Font-Bardia, M.; Solans, X.; Laye, R. H.; New Journal of Chemistry 35 (2011) 842–; doi:10.1039/c0nj00621a

data_7052600
_publ_section_title
;
 Hexanuclear Fe(iii) complexes and their thermal decomposition into an
 undecanuclear species
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              842
_journal_paper_doi               10.1039/c0nj00621a
_journal_volume                  35
_journal_year                    2011
_chemical_formula_moiety         'C90 H94 Fe6 N2 O26, C H2 Cl2'
_chemical_formula_sum            'C91 H98 Cl2 Fe6 N2 O26'
_chemical_formula_weight         2041.71
_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                62.05(2)
_cell_angle_beta                 79.37(3)
_cell_angle_gamma                86.90(3)
_cell_formula_units_Z            1
_cell_length_a                   13.542(8)
_cell_length_b                   14.271(6)
_cell_length_c                   14.801(6)
_cell_measurement_reflns_used    1587
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     2482(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.875
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24639
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  0.5
_exptl_absorpt_correction_T_min  0.5
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         12640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0318P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                7284
_reflns_number_total             12640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00621a.txt
_cod_data_source_block           cslm73b_complex4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052600