A New Cylindrical, Six-Membered Iron(III) Inclusion Cluster Consisting of Three Oxo-Bridged Diiron Subunits Linked by Carboxylate Bridges
Thorsten Schneppensieper; Günter Liehr; Rudi van Eldik; Jürgen Ensling; Philipp Gütlich; Inorganic Chemistry 39 (2000) 5565–5568; doi:10.1021/ic000108f

data_4321581
_publ_contact_author_address
;
 Institut f\"ur Anorganische Chemie
  Friedrich-Alexander-Universit\"at Erlangen-N\"urnberg
  Egerlandstr. 1
  D-91058 Erlangen
  Germany
;
_publ_contact_author_email       vaneldik@chemie.uni-erlangen.de
_publ_contact_author_fax         +49-9131-8527387
_publ_contact_author_name        'Prof. Dr. Dr. Rudi van Eldik'
_publ_contact_author_phone       +49-9131-8527350
_publ_section_title
;
 A New Cylindrical, Six-Membered Iron(III) Inclusion Cluster Consisting of
 Three Oxo-Bridged Diiron Subunits Linked by Carboxylate Bridges
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5565
_journal_page_last               5568
_journal_paper_doi               10.1021/ic000108f
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety
'6(C42 H60 Fe6 N6 Na O33), 6(Cl O4), 36(H2O), 12(H2O), 36(H2O)'
_chemical_formula_sum            'C42 H88 Cl Fe6 N6 Na O51'
_chemical_formula_weight         1886.70
_chemical_name_common            Hexa-Iron(III)-inclusion-cluster
_chemical_name_systematic
;
  (Na(12-MC(Fe(III)N(COO)-3)2(my-O)3)(ClO4)14(H2O)
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   14.146(5)
_cell_length_b                   14.146(5)
_cell_length_c                   65.690(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200(8)
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      14
_cell_volume                     11384(6)
_computing_cell_refinement       'ENRAF-Nonius CAD4-Argus'
_computing_data_collection       'ENRAF-Nonius CAD4-Argus'
_computing_data_reduction        'ENRAF-Nonius Maxus'
_computing_molecular_graphics    'Platon (Spek, 1998)'
_computing_publication_material  'Platon (Spek, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(8)
_diffrn_measured_fraction_theta_full 0.293
_diffrn_measured_fraction_theta_max 0.293
_diffrn_measurement_device_type  'ENRAF-Nonius CAD4-Mach3'
_diffrn_measurement_method       Omega-2theta-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            11414
_diffrn_reflns_theta_full        23.91
_diffrn_reflns_theta_max         23.96
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  .83
_exptl_absorpt_correction_T_min  .57
_exptl_absorpt_correction_type   Psi-scans
_exptl_absorpt_process_details
;
 ENRAF-Nonius-CAD4-version of PSI and EAC programs after
 North, A.C.T., Phillips, D.C. & Mathews, F.S. (1968).
  Acta Cryst. A24, 351-359.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5856
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .15
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         1981
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.752
_refine_ls_shift/su_mean         0.073
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'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          0.1349
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                3197
_reflns_number_total             3954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000108f_1.cif
_cod_data_source_block           Hexa-Iron(III)-inclusion-cluster
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               4321581