Dinuclear and hexanuclear iron(III) carboxylate clusters with a bis(bipyridine) ligand: supramolecular aggregation of [Fe~2~O~2~] units to give a [Fe~6~O~6~] 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) 3640–3648; doi:10.1039/b004925p

data_5000348
_publ_section_title
;
 Dinuclear and hexanuclear iron(III) carboxylate clusters with a
 bis(bipyridine) ligand: supramolecular aggregation of [Fe~2~O~2~]
 units to give a [Fe~6~O~6~] ladder structure
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3640
_journal_page_last               3648
_journal_paper_doi               10.1039/b004925p
_journal_year                    2000
_chemical_formula_moiety         'C87 H71 Fe6 N12 O14 3+, 3(Cl 1-), 19(H2 O1 )'
_chemical_formula_sum            'C87 H111 Cl3 Fe6 N12 O33'
_chemical_formula_weight         2294.34
_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_secondary   difmap
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                102.498(7)
_cell_angle_beta                 95.013(8)
_cell_angle_gamma                101.045(8)
_cell_formula_units_Z            2
_cell_length_a                   18.272(3)
_cell_length_b                   20.688(3)
_cell_length_c                   15.284(2)
_cell_measurement_reflns_used    128
_cell_measurement_temperature    105
_cell_measurement_theta_max      15.27
_cell_measurement_theta_min      10.98
_cell_volume                     5485.9(14)
_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    DIRDIF-96
_diffrn_ambient_temperature      105
_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  0.036
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22929
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.0649
_diffrn_reflns_theta_min         3.03271
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.9234
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.51
_refine_diff_density_min         -0.84
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.00000032(5)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   2.2981
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1247
_refine_ls_number_reflns         11187
_refine_ls_R_factor_gt           0.0945
_refine_ls_shift/su_max          1.1936
_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         0.1034
_reflns_number_gt                11187
_reflns_number_total             19353
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b004925p.txt
_cod_data_source_block           MSC99001
_cod_original_cell_volume        5486.0(20)
_cod_database_code               5000348
_atom_sites_location_primary     DIRDIF-96