New Family of Ferric Spin Clusters Incorporating Redox-Activeortho-Dioxolene Ligands
Yanyan Mulyana; Ayman Nafady; Arindam Mukherjee; Roland Bircher; Boujemaa Moubaraki; Keith S. Murray; Alan M. Bond; Brendan F. Abrahams; Colette Boskovic; Inorganic Chemistry 48 (2009) 7765–7781; doi:10.1021/ic900729d

data_4302936
_publ_section_title
;
New Family of Ferric Spin Clusters Incorporating
Redox-Activeortho-Dioxolene Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7765
_journal_page_last               7781
_journal_paper_doi               10.1021/ic900729d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C92 H100 Cl8 Fe4 N4 O12'
_chemical_formula_weight         1960.76
_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                70.60(3)
_cell_angle_beta                 84.28(3)
_cell_angle_gamma                77.13(3)
_cell_formula_units_Z            2
_cell_length_a                   13.718(3)
_cell_length_b                   15.525(3)
_cell_length_c                   23.129(5)
_cell_measurement_temperature    295(2)
_cell_volume                     4527.7(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.1540
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23091
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.9131
_exptl_absorpt_correction_T_min  0.6970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         15247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0781
_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^)+(0.0854P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1967
_reflns_number_gt                8433
_reflns_number_total             15247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900729d_si_001_3.cif
_cod_data_source_block           compound_4
_cod_original_cell_volume        4527.7(16)
_cod_database_code               4302936