Chiral Hexanuclear Ferric Wheels
John Fielden; Manfred Speldrich; Claire Besson; Paul Kögerler; Inorganic Chemistry 51 (2012) 2734–2736; doi:10.1021/ic300042q

data_4328599
_publ_contact_author_address
;
Institut fuer Anorganische Chemie, RWTH Aachen University, D-52074, Aachen, 
Germany.
;
_publ_contact_author_email       paul.koegerler@ac.rwth-aachen.de
_publ_contact_author_name        'Paul Koegerler'
_publ_section_title
;
 Chiral Hexanuclear Ferric Wheels
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2734
_journal_page_last               2736
_journal_paper_doi               10.1021/ic300042q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'C72 H102 Cl6 Fe6 N6 O12, 9(C4 H8 O), 2(C H2 Cl2)'
_chemical_formula_sum            'C110 H178 Cl10 Fe6 N6 O21'
_chemical_formula_weight         2610.18
_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
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2010-04-16 # Formatted by publCIF
;
_cell_angle_alpha                63.96(3)
_cell_angle_beta                 81.05(3)
_cell_angle_gamma                68.75(3)
_cell_formula_units_Z            1
_cell_length_a                   12.948(3)
_cell_length_b                   16.650(3)
_cell_length_c                   17.224(3)
_cell_measurement_reflns_used    14086
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.3677
_cell_measurement_theta_min      2.9272
_cell_volume                     3109.4(15)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4623
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24531
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       block
_exptl_crystal_F_000             1374
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         12693
_refine_ls_number_restraints     177
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1175P)^2^+1.1975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                10222
_reflns_number_total             12693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300042q_si_002.cif
_cod_data_source_block           jfj6
_cod_original_cell_volume        3109.5(15)
_cod_database_code               4328599