Methanolysis and Phenolysis Routes to Fe6, Fe8, and Fe10 Complexes and Their Magnetic Properties: A New Type of Fe8 Ferric Wheel
Cristina Cañada-Vilalta; Ted A. O'Brien; Maren Pink; Ernest R. Davidson; George Christou; Inorganic Chemistry 42 (2003) 7819–7829; doi:10.1021/ic034706g

data_4312613
_publ_section_title
;
 Methanolysis and Phenolysis Routes to Fe6, Fe8, and Fe10 Complexes and
 Their Magnetic Properties: A New Type of Fe8 Ferric Wheel
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7819
_journal_page_last               7829
_journal_paper_doi               10.1021/ic034706g
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C132 H104 Fe8 O36, 3 (C H Cl3), H2 O'
_chemical_formula_sum            'C135 H109 Cl9 Fe8 O37'
_chemical_formula_weight         3089.07
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.780(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3295(17)
_cell_length_b                   21.096(3)
_cell_length_c                   25.189(3)
_cell_measurement_reflns_used    3570
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      2.47
_cell_volume                     6958.1(16)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'XTEL (local library)'
_computing_publication_material  'XCIF (Bruker, 1999), XTEL (local library)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Alatomare et al., 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
'0.30 degree frames measured for 60 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       \w-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  0.1834
_diffrn_reflns_av_sigmaI/netI    0.2134
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35370
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.9791
_exptl_absorpt_correction_T_min  0.9015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing (1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.599
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         12328
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1899
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1229P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2613
_reflns_number_gt                5880
_reflns_number_total             12328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034706gsi20030918_111705_3.cif
_cod_data_source_block           02085
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_cell_volume        6958.2(16)
_cod_database_code               4312613