Dinuclear and hexanuclear iron(III) carboxylate clusters with a bis(bipyridine) ligand: supramolecular aggregation of [Fe2O2] units to give a [Fe6O6] ladder structure †
Seddon, Elisa J.; Yoo, Jae; Folting, Kirsten; Huffman, John C.; Hendrickson, David N.; Christou, George; Journal of the Chemical Society, Dalton Transactions  (2000) 3640–; doi:10.1039/b004925p

data_5000330
_publ_section_title
;
 Dinuclear and hexanuclear iron(III) carboxylate clusters with a
 bis(bipyridine) ligand: supramolecular aggregation of [Fe2O2] units to
 give a [Fe6O6] ladder structure&#x200A;&#x2020;
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3640
_journal_paper_doi               10.1039/b004925p
_journal_year                    2000
_chemical_formula_moiety         'C36 H28 Cl2 Fe2 N4 O5, 2.5(C2 H3 N)'
_chemical_formula_sum            'C41 H35.5 Cl2 Fe2 N6.5 O5'
_chemical_formula_weight         881.87
_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
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                92.36(3)
_cell_angle_beta                 105.11(3)
_cell_angle_gamma                74.40(3)
_cell_formula_units_Z            2
_cell_length_a                   11.459(6)
_cell_length_b                   16.457(8)
_cell_length_c                   11.376(6)
_cell_measurement_reflns_used    66
_cell_measurement_temperature    108
_cell_measurement_theta_max      15.84
_cell_measurement_theta_min      11.18
_cell_volume                     1993.9(18)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      108
_diffrn_crystal_treatment
;
     The sample consisted of transparent green crystals in the
mother liquor of MeCN.  The crystals had formed by cooling the
solution in the freezer and had a tendency to redissolve in the
mother liquor when warmed to room temperature.  The first two data
collection attempts came to a premature end due to ice problems. A
third crystal was not diffracting well and finally a triangular
shaped crystal was selected and mounted using a nylon loop and a
lot of silicone grease.
;
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16730
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.1048
_diffrn_reflns_theta_min         3.01717
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.9139
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.56
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.00000046(9)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.0395
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         7057
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.0027
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0457
_reflns_number_gt                5457
_reflns_number_total             7057
_reflns_threshold_expression     F>3.0\s(F)
_cod_data_source_file            b004925p.txt
_cod_data_source_block           MSC98075
_cod_database_code               5000330