2:2 Fe(III):ligand and "adamantane core" 4:2 Fe(III):ligand (hydr)oxo complexes of an acyclic ditopic ligand.
Ghiladi, Morten; Larsen, Frank B.; McKenzie, Christine J.; Sotofte, Inger; Tuchagues, Jean-Pierre; Dalton transactions (Cambridge, England : 2003)  (2005) 1687–1692; doi:10.1039/b418430k

data_7008166
_publ_section_title
;
 2:2 Fe(III):ligand and "adamantane core" 4:2 Fe(III):ligand (hydr)oxo
 complexes of an acyclic ditopic ligand.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1687
_journal_page_last               1692
_journal_paper_doi               10.1039/b418430k
_journal_year                    2005
_chemical_formula_moiety
;
C72 H80 Fe4 N12 O6, 4(Cl O4), 4(C H4 O)
;
_chemical_formula_sum            'C76 H96 Cl4 Fe4 N12 O26'
_chemical_formula_weight         1958.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.457(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.991(5)
_cell_length_b                   25.140(7)
_cell_length_c                   20.922(6)
_cell_measurement_reflns_used    11279
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.07
_cell_measurement_theta_min      2.41
_cell_volume                     8396(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'X-Seed (L- J- Barbour)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
;
\w rotation scans with narrow
frames
;
_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  0.1422
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35889
_diffrn_reflns_theta_full        23.46
_diffrn_reflns_theta_max         23.46
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.8973
_exptl_absorpt_correction_T_min  0.8323
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP 1995'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         6098
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0904
_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^)+(0.0908P)^2^+96.9920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2234
_refine_ls_wR_factor_ref         0.2360
_reflns_number_gt                4598
_reflns_number_total             6098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b418430k.txt
_cod_data_source_block           frank2m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        8395(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7008166