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_4329919
_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         'C140 H116 Fe6 N2 O36, 3(C H Cl3)'
_chemical_formula_sum            'C143 H119 Cl9 Fe6 N2 O36'
_chemical_formula_weight         3095.55
_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                109.537(4)
_cell_angle_beta                 102.182(4)
_cell_angle_gamma                100.760(4)
_cell_formula_units_Z            2
_cell_length_a                   16.209(2)
_cell_length_b                   21.766(2)
_cell_length_c                   22.642(2)
_cell_measurement_reflns_used    1983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.87
_cell_measurement_theta_min      2.41
_cell_volume                     7066.0(13)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'BRUKER APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi 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  0.1663
_diffrn_reflns_av_sigmaI/netI    0.1234
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            76934
_diffrn_reflns_theta_full        18.84
_diffrn_reflns_theta_max         18.85
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.848
_exptl_absorpt_correction_T_max  0.97
_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    1.455
_exptl_crystal_description       plate
_exptl_crystal_F_000             3176
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.314
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1737
_refine_ls_number_reflns         11134
_refine_ls_number_restraints     1334
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1865
_refine_ls_R_factor_gt           0.1333
_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^)+(0.1879P)^2^+140.9304P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3416
_refine_ls_wR_factor_ref         0.3747
_reflns_number_gt                6531
_reflns_number_total             11134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300995g_si_004.cif
_cod_data_source_block           cs3122
_cod_database_code               4329919