Molecular Supertetrahedron Decorated with Exposed Sulfonate Groups Built from Mixed-Valence Tetranuclear Fe33+Fe2+(μ3-O)(μ3-SO4)3(-CO2)3 Clusters
Ioanna Papadaki; Christos D. Malliakas; Thomas Bakas; Pantelis N. Trikalitis; Inorganic Chemistry 48 (2009) 9968–9970; doi:10.1021/ic901145d

data_4303459
_publ_contact_author_address
;    
Department of Chemistry
University of Crete
Voutes 71003, Heraklion
Greece
;
_publ_contact_author_email       ptrikal@chemistry.uoc.gr
_publ_contact_author_name        'Professor Pantelis N. Trikalitis'
_publ_section_title
;
Molecular Supertetrahedron Decorated with Exposed Sulfonate Groups Built
from Mixed-Valence Tetranuclear Fe33+Fe2+(\m3-O)(\m3-SO4)3(-CO2)3 Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9968
_journal_page_last               9970
_journal_paper_doi               10.1021/ic901145d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C144 H192 Fe16 N24 O136 S24'
_chemical_formula_weight         6098.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   26.6256(12)
_cell_length_b                   26.6256(12)
_cell_length_c                   174.496(16)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.34
_cell_measurement_theta_min      0.53
_cell_volume                     107131(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  APEX2
_diffrn_radiation_monochromator  diamond
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.41328
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_diffrn_reflns_av_sigmaI/netI    0.1498
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       223
_diffrn_reflns_limit_l_min       -211
_diffrn_reflns_number            102693
_diffrn_reflns_theta_full        16.34
_diffrn_reflns_theta_max         16.34
_diffrn_reflns_theta_min         0.53
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_correction_T_min  0.5807
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelogram
_exptl_crystal_F_000             37344
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.246
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         27584
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1686
_refine_ls_R_factor_gt           0.1102
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2721
_refine_ls_wR_factor_ref         0.2921
_reflns_number_gt                9242
_reflns_number_total             27584
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901145d_si_002.cif
_cod_data_source_block           MOP-UoC
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4303459