High-Fidelity Stereochemical Memory in a FeII4L4 Tetrahedral Capsule
Ana M. Castilla; Naoki Ousaka; Rana A. Bilbeisi; Elisa Valeri; Tanya K. Ronson; Jonathan R. Nitschke; Journal of the American Chemical Society 135 (2013) 17999–18006; doi:10.1021/ja410117q

data_4121243
_publ_section_title
;
 High-Fidelity Stereochemical Memory in a FeII4L4 Tetrahedral Capsule
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17999
_journal_page_last               18006
_journal_paper_doi               10.1021/ja410117q
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C192 H240 Fe4 N24, 8(C F3 O3 S)'
_chemical_formula_sum            'C200 H240 F24 Fe4 N24 O24 S8'
_chemical_formula_weight         4300.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   23.3227(3)
_cell_length_b                   23.3227(3)
_cell_length_c                   25.7815(4)
_cell_measurement_reflns_used    12861
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      58.7684
_cell_measurement_theta_min      3.4257
_cell_volume                     12145.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) x-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36714
_diffrn_reflns_theta_full        58.84
_diffrn_reflns_theta_max         58.84
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    3.183
_exptl_absorpt_correction_T_max  1.394
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       Block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         11495
_refine_ls_number_restraints     645
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1588P)^2^+9.1761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2196
_refine_ls_wR_factor_ref         0.2259
_reflns_number_gt                10390
_reflns_number_total             11495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja410117q_si_002.cif
_cod_data_source_block           amc5173
_cod_original_sg_symbol_Hall     ' P 3 2" '
_cod_database_code               4121243