Molecular [(Fe3)-(Fe3)] and [(Fe4)-(Fe4)] Coordination Cluster Pairs as Single or Composite Arrays
E. Carolina Sañudo; Jorge Salinas Uber; Alba Pons Balagué; Olivier Roubeau; Guillem Aromí; Inorganic Chemistry 51 (2012) 8441–8446; doi:10.1021/ic300995g

data_4329920
_publ_section_title
;
 Molecular [(Fe3)-(Fe3)] and [(Fe4)-(Fe4)] Coordination Cluster Pairs as
 Single or Composite Arrays
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8441
_journal_page_last               8446
_journal_paper_doi               10.1021/ic300995g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'C142 H104 Fe8 N4 O42, C130 H96 Fe6 N2 O36, 8(C H Cl3), 4(H2 O)'
_chemical_formula_sum            'C280 H216 Cl24 Fe14 N6 O82'
_chemical_formula_weight         6609.29
_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                117.5220(10)
_cell_angle_beta                 93.717(2)
_cell_angle_gamma                91.867(2)
_cell_formula_units_Z            1
_cell_length_a                   20.151(2)
_cell_length_b                   20.915(2)
_cell_length_c                   22.034(3)
_cell_measurement_reflns_used    5700
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.80
_cell_measurement_theta_min      3.76
_cell_volume                     8197.6(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  APEXII
_diffrn_measurement_method       '0.3 \% \w-scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.78480
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32703
_diffrn_reflns_theta_full        22.63
_diffrn_reflns_theta_max         22.63
_diffrn_reflns_theta_min         3.60
_diffrn_source                   'Daresbury SRS station 16.2SMX'
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_description       block
_exptl_crystal_F_000             3366
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1846
_refine_ls_number_reflns         15589
_refine_ls_number_restraints     380
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1715P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2591
_reflns_number_gt                9393
_reflns_number_total             15589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300995g_si_005.cif
_cod_data_source_block           cs1142
_cod_original_cell_volume        8197.4(16)
_cod_database_code               4329920