Magnetostructural Correlation for High-Nuclearity Iron(III)/Oxo Complexes and Application to Fe5, Fe6, and Fe8 Clusters.
Mitchell, Kylie J.; Abboud, Khalil A.; Christou, George; Inorganic chemistry 55 (2016) 6597–6608; doi:10.1021/acs.inorgchem.6b00769

data_4347912
_publ_section_title
;
 Magnetostructural Correlation for High-Nuclearity Iron(III)/Oxo Complexes
 and Application to Fe5, Fe6, and Fe8 Clusters.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6597
_journal_page_last               6608
_journal_paper_doi               10.1021/acs.inorgchem.6b00769
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C108 H80 N4 O30 Fe8, 4(C1H2Cl2)'
_chemical_formula_sum            'C112 H88 Cl8 Fe8 N4 O30'
_chemical_formula_weight         2700.26
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2013-10-24 # Formatted by publCIF

;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.037(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.2729(11)
_cell_length_b                   16.5506(10)
_cell_length_c                   19.4689(12)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     5531.5(6)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Triumph'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            71417
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.32
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.9525
_exptl_absorpt_correction_T_min  0.8054
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.376
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         12718
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0686P)^2^+0.3918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                8655
_reflns_number_total             12718
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic6b00769_si_001.cif
_cod_data_source_block           kjm4
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4347912