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_4329918
_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         'C154 H128 Fe8 N4 O42, 4(C H Cl3)'
_chemical_formula_sum            'C158 H132 Cl12 Fe8 N4 O42'
_chemical_formula_weight         3630.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.284(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.3941(6)
_cell_length_b                   27.2076(10)
_cell_length_c                   19.6672(6)
_cell_measurement_reflns_used    1980
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      21.645
_cell_measurement_theta_min      2.5
_cell_volume                     7775.2(5)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15999
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2007/4
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       needle
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1185
_refine_ls_number_reflns         15999
_refine_ls_number_restraints     286
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.0646
_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^)+(0.0645P)^2^+30.9590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1863
_reflns_number_gt                9354
_reflns_number_total             15999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300995g_si_003.cif
_cod_data_source_block           cs3003new
_cod_database_code               4329918