"Squaring the Circle": Molecular Squares and Rectangles from Chelate-Induced Structural Transformations of Known Fe10 and New Fe12 Ferric Wheels
Theocharis C. Stamatatos; Alexander G. Christou; Candace M. Jones; Brian J. O'Callaghan; Khalil A. Abboud; Ted A. O'Brien; George Christou; Journal of the American Chemical Society 129 (2007) 9840–9841; doi:10.1021/ja073236c

data_4109772
_publ_section_title
;
 "Squaring the Circle": Molecular Squares and Rectangles from
 Chelate-Induced Structural Transformations of Known Fe10 and New Fe12
 Ferric Wheels
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9840
_journal_page_last               9841
_journal_paper_doi               10.1021/ja073236c
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C11 H1.07 Cl Fe N0.29 O'
_chemical_formula_weight         244.49
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                81.343(2)
_cell_angle_beta                 77.927(2)
_cell_angle_gamma                75.815(2)
_cell_formula_units_Z            14
_cell_length_a                   12.6962(16)
_cell_length_b                   17.318(2)
_cell_length_c                   18.741(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3885.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_av_sigmaI/netI    0.1532
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19782
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.561
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             1681
_refine_diff_density_max         1.737
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.846
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         13228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.846
_refine_ls_R_factor_all          0.2864
_refine_ls_R_factor_gt           0.1728
_refine_ls_shift/su_max          0.610
_refine_ls_shift/su_mean         0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3894
_refine_ls_wR_factor_ref         0.4325
_reflns_number_gt                5436
_reflns_number_total             13228
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja073236csi20070507_053418.cif
_cod_data_source_block           st105
_cod_database_code               4109772