A new core topology in hexanuclear iron(III) carboxylate chemistry: [Fe6O3(O2CMe)9(OEt)2(bpy)2](ClO4) †
Seddon, Elisa J.; Huffman, John C.; Christou, George; Journal of the Chemical Society, Dalton Transactions  (2000) 4446–; doi:10.1039/b006150f

data_7010117
_publ_section_title
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 A new core topology in hexanuclear iron(III) carboxylate chemistry:
 [Fe6O3(O2CMe)9(OEt)2(bpy)2](ClO4)&#x200A;&#x2020;
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_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4446
_journal_paper_doi               10.1039/b006150f
_journal_year                    2000
_chemical_formula_sum            'C43 H59 Cl Fe6 N4 O29'
_chemical_formula_weight         1466.49
_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                65.921(6)
_cell_angle_beta                 81.485(5)
_cell_angle_gamma                76.398(5)
_cell_formula_units_Z            2
_cell_length_a                   11.5235(12)
_cell_length_b                   15.8652(16)
_cell_length_c                   17.0294(19)
_cell_measurement_temperature    107.
_cell_volume                     2758.0(5)
_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      107.
_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  0.04
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19976
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         27.6029
_diffrn_reflns_theta_min         3.556
_exptl_absorpt_coefficient_mu    1.6787
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cleaved fragment'
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.48
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.00000041(2)
_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   1.5993
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         80980
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.0029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.04F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0353
_reflns_number_gt                8576
_reflns_number_total             12507
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_data_source_file            b006150f.txt
_cod_data_source_block           MSC99057
_cod_original_formula_sum        'C43 H59 Cl1 Fe6 N4 O29'
_cod_database_code               7010117