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_5000338
_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_sum            'C12 H20 Cl4 Fe N4 O4'
_chemical_formula_weight         481.973
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 90.12(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.343(9)
_cell_length_b                   17.631(11)
_cell_length_c                   14.465(9)
_cell_measurement_reflns_used    53
_cell_measurement_temperature    104.
_cell_measurement_theta_max      10.21
_cell_measurement_theta_min      7.74
_cell_volume                     3658(4)
_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    MULTAN78
_diffrn_ambient_temperature      104.
_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  0.084
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3348
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         24.9933
_diffrn_reflns_theta_min         3.35702
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.7165
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            red/green?
_exptl_crystal_density_diffrn    0.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated octahedron'
_exptl_crystal_F_000             984
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.74
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.00000021(4)
_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   2.322
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2575
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.0036
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                2302
_reflns_number_total             3211
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_data_source_file            b004925p.txt
_cod_data_source_block           MSC98140
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C12 H20 Cl4 Fe1 N4 O4'
_cod_database_code               5000338