Two new hexanuclear iron(III) complexes with S = 5 ground states
Cristina Cañada-Vilalta; Evan Rumberger; Euan K. Brechin; Wolfgang Wernsdorfer; Kirsten Folting; Ernest R. Davidson; David N. Hendrickson; George Christou; J. Chem. Soc., Dalton Trans.  (2002) 4005–4010; doi:10.1039/b204903a

data_7011845
_publ_section_title
;
 Two new hexanuclear iron(III) complexes with S&#x00A0;= 5 ground
 states
;
_journal_issue                   21
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              4005
_journal_page_last               4010
_journal_paper_doi               10.1039/b204903a
_journal_year                    2002
_chemical_formula_moiety         'C64 H106 N2 O26, 2(C H Cl3); 2(H2 O)'
_chemical_formula_sum            'C66 H112 Cl6 Fe6 N2 O28'
_chemical_formula_weight         1929.41
_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                113.656(8)
_cell_angle_beta                 112.117(8)
_cell_angle_gamma                87.550(9)
_cell_formula_units_Z            1
_cell_length_a                   13.968(2)
_cell_length_b                   14.434(2)
_cell_length_c                   13.567(2)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    112
_cell_measurement_theta_max      15.28
_cell_measurement_theta_min      11.85
_cell_volume                     2302.1(6)
_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      112
_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  0.028
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16298
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.0741
_diffrn_reflns_theta_min         3.03583
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.1626
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            'birefringent red/yellow'
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.01
_refine_diff_density_min         -0.37
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.00000035(10)
_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   1.1253
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         8153
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.0762
_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         0.0471
_reflns_number_gt                6588
_reflns_number_total             8153
_reflns_threshold_expression     F>3.0\s(F)
_cod_data_source_file            b204903a.txt
_cod_data_source_block           MSC98113
_cod_original_cell_volume        2302.1(7)
_cod_database_code               7011845