A centred, elongated "ferric tetrahedron" with an S= 15/2 spin ground state.
Tabernor, James; Jones, Leigh F.; Heath, Sarah L.; Muryn, Chris; Aromi, Guillem; Ribas, Joan; Brechin, Euan K.; Collison, David; Dalton transactions (Cambridge, England : 2003)  (2004) 975–976; doi:10.1039/b403041a

data_7014198
_publ_section_title
;
 A centred, elongated "ferric tetrahedron" with an S= 15/2 spin ground
 state.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              975
_journal_page_last               976
_journal_paper_doi               10.1039/b403041a
_journal_year                    2004
_chemical_formula_sum            'C45 H60.6 Cl5 Fe5 N18 O11.8'
_chemical_formula_weight         1499.01
_chemical_name_common            Fe5Bta
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                61.43(2)
_cell_angle_beta                 65.86(2)
_cell_angle_gamma                69.39(2)
_cell_formula_units_Z            1
_cell_length_a                   12.123(3)
_cell_length_b                   12.614(3)
_cell_length_c                   12.944(3)
_cell_measurement_reflns_used    1027
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.0134
_cell_measurement_theta_min      3.0104
_cell_volume                     1555.8(7)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.12 beta (release 06.11.2003 CrysAlis171 VC++)
(compiled Nov  6 2003,09:43:27)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.12 beta (release 06.11.2003 CrysAlis171 VC++)
(compiled Nov  6 2003,09:43:27)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.12 beta (release 06.11.2003 CrysAlis171 VC++)
(compiled Nov  6 2003,09:43:27)
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11664
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.86
_exptl_absorpt_coefficient_mu    1.42349
_exptl_absorpt_correction_T_max  0.81311
_exptl_absorpt_correction_T_min  0.53566
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             766
_exptl_crystal_size_max          0.33071
_exptl_crystal_size_mid          0.19056
_exptl_crystal_size_min          0.06441
_refine_diff_density_max         1.141
_refine_diff_density_min         -.925
_refine_diff_density_rms         .149
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_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     755
_refine_ls_number_reflns         8191
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0706P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                5909
_reflns_number_total             8191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403041a.txt
_cod_data_source_block           oekb14d
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1555.9(6)
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C45 H60.60 Cl5 Fe5 N18 O11.80'
_cod_database_code               7014198