Multinuclear Fe(III) Complexes with Polydentate Ligands of the Family of Dicarboxyimidazoles: Nuclearity- and Topology-Controlled Syntheses and Magneto-Structural Correlations
Panagiotis Angaridis; Jeff W. Kampf; Vincent L. Pecoraro; Inorganic Chemistry 44 (2005) 3626–3635; doi:10.1021/ic0481879

data_1100756
_publ_contact_author_address
;  Chemistry Department

   University of Michigan

   930 N.University

   Ann Arbor, MI 48109, USA

;
_publ_contact_author_email       vlpec@umich.edu
_publ_contact_author_fax         '(734) 936 7628'
_publ_contact_author_name        'Vincent. L. Pecoraro'
_publ_contact_author_phone       '(734) 763 1519'
_publ_section_title
;

Multinuclear Fe(III) Complexes with Polydentate Ligands of the Family of

Dicarboxyimidazoles: Nuclearity- and Topology-Controlled Syntheses and

Magneto-Structural Correlations

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3626
_journal_page_last               3635
_journal_paper_doi               10.1021/ic0481879
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety
'C72 H100 Fe2 N6 O8, 2.5(C2 H3 N), 1.5(C H2 Cl)'
_chemical_formula_sum            'C78.5 H110.5 Cl3 Fe2 N8.5 O8'
_chemical_formula_weight         1519.30
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_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                68.170(4)
_cell_angle_beta                 76.554(4)
_cell_angle_gamma                74.682(4)
_cell_formula_units_Z            2
_cell_length_a                   11.162(3)
_cell_length_b                   19.736(4)
_cell_length_c                   21.367(5)
_cell_measurement_reflns_used    8169
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.92
_cell_volume                     4166.6(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            83901
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.9425
_exptl_absorpt_correction_T_min  0.8101
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.108
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         20708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1010P)^2^+4.1268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1851
_reflns_number_gt                15988
_reflns_number_total             20708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0481879si20041222_050013_3.cif
_cod_data_source_block           compound2
_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        4166.7(16)
_cod_original_formula_sum        'C78.50 H110.50 Cl3 Fe2 N8.50 O8'
_cod_database_code               1100756