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_5000336
_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            'C22 H20 B2 F8 N4'
_chemical_formula_weight         514.037
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                95.73(10)
_cell_angle_beta                 105.82(11)
_cell_angle_gamma                90.06(5)
_cell_formula_units_Z            1
_cell_length_a                   9.341(7)
_cell_length_b                   11.460(14)
_cell_length_c                   5.383(6)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    173.
_cell_measurement_theta_max      10.47
_cell_measurement_theta_min      9.73
_cell_volume                     551.4(11)
_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      173.
_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  0.097
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4434
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         24.9983
_diffrn_reflns_theta_min         3.57475
_diffrn_standards_decay_%        19.8
_diffrn_standards_interval_count 500
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.1394
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             262
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.47
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.000011(3)
_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   1.6417
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         866
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.078
_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         0.0719
_reflns_number_gt                1016
_reflns_number_total             1943
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_data_source_file            b004925p.txt
_cod_data_source_block           MSC98127
_cod_database_code               5000336