Synthesis and properties of FeIII and CoIII complexes: structures of [(L2)Fe(N3)3], [(L2)2Fe2(�-O)(�-O2CMe)2][ClO4]2�2H2O and [(L2)2Co2(�-OH)2(�-O2CMe)][ClO4]3�MeCN [L2 = methyl[2-(2-pyridyl)ethyl](2-pyridylmethyl)amine]Electronic supplementary information (ESI) available: Fig. S1?S3 discussed in the text. See http://www.rsc.org/suppdata/dt/b3/b305470e/
Mukherjee, Jhumpa; Balamurugan, V.; Gupta, Rajeev; Mukherjee, Rabindranath; Dalton Transactions  (2003) 3686–; doi:10.1039/b305470e

data_7013194
_publ_section_title
;
 Synthesis and properties of FeIII and CoIII complexes: structures of
 [(L2)Fe(N3)3],
 [(L2)2Fe2(&#xFFFD;-O)(&#xFFFD;-O2CMe)2][ClO4]2&#xFFFD;2H2O and
 [(L2)2Co2(&#xFFFD;-OH)2(&#xFFFD;-O2CMe)][ClO4]3&#xFFFD;MeCN [L2 =
 methyl[2-(2-pyridyl)ethyl](2-pyridylmethyl)amine]Electronic
 supplementary information (ESI) available: Fig. S1?S3 discussed in the
 text. See http://www.rsc.org/suppdata/dt/b3/b305470e/
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3686
_journal_paper_doi               10.1039/b305470e
_journal_year                    2003
_chemical_formula_moiety         'C32 H40 N6 FE O5, 2[Cl O4], 2[H2 O]'
_chemical_formula_sum            'C32 H44 Cl2 Fe2 N6 O15'
_chemical_formula_weight         935.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P -2bc 2a'
_symmetry_space_group_name_H-M   'P 21 n b'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.453(6)
_cell_length_b                   17.69(2)
_cell_length_c                   18.692(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_volume                     4448(6)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, et. al. 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CAD4 mach'
_diffrn_measurement_method       'non-profiled omega/2theta 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  0.2699
_diffrn_reflns_av_sigmaI/netI    0.1771
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11418
_diffrn_reflns_theta_full        22.55
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         1.87
_diffrn_standards_interval_count 90
_diffrn_standards_interval_time  'one hour'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Brownish-orange
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2969
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.2369
_refine_ls_R_factor_gt           0.1010
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1725P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2328
_refine_ls_wR_factor_ref         0.3235
_reflns_number_gt                1237
_reflns_number_total             2969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305470e.txt
_cod_data_source_block           melfe1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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        4449(7)
_cod_original_sg_symbol_H-M      P2(1)nb
_cod_database_code               7013194