Design Principles for the Optimization of Guest Binding in Aromatic-Paneled Fe(II)4L6 Cages.
Ronson, Tanya K.; Meng, Wenjing; Nitschke, Jonathan R.; Journal of the American Chemical Society 139 (2017) 9698–9707; doi:10.1021/jacs.7b05202

data_4126267
_publ_section_title
;
 Design Principles for the Optimization of Guest Binding in
 Aromatic-Paneled Fe(II)4L6 Cages.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9698
_journal_page_last               9707
_journal_paper_doi               10.1021/jacs.7b05202
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'C228 H156 Fe4 N24, P F6, 8(C2 F6 N O4 S2), 0.5(C2 H3 N)'
_chemical_formula_sum            'C243 H157.5 F48 Fe4 N31.5 O28 P S14'
_chemical_formula_weight         5581.71
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   80.9755(12)
_cell_length_b                   80.9755(12)
_cell_length_c                   30.8130(7)
_cell_measurement_reflns_used    52346
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.6470
_cell_measurement_theta_min      1.4620
_cell_volume                     174973(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'GDA 8.44; generic data acquisition software'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_area_resol_mean 0
_diffrn_detector_type            'Dectris Pilatus 2M'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Fixed \c 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       '\f rotation with 0.2 degree frames'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_k_min       -66
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            114823
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        16.682
_diffrn_reflns_theta_max         16.682
_diffrn_reflns_theta_min         1.462
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.5247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.953
_exptl_crystal_description       block
_exptl_crystal_F_000             51030
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.382
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2961
_refine_ls_number_reflns         23382
_refine_ls_number_restraints     7654
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.1851
_refine_ls_R_factor_gt           0.1574
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+400.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3924
_refine_ls_wR_factor_ref         0.4215
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15659
_reflns_number_total             23382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b05202_si_007.cif
_cod_data_source_block           tkr111_sq
_cod_depositor_comments
'Adding full bibliography for 4126266--4126308.cif.'
_cod_original_cell_volume        174973(7)
_cod_original_formula_sum        'C243 H157.50 F48 Fe4 N31.50 O28 P S14'
_cod_database_code               4126267
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.997
_shelx_res_checksum              20705
_shelx_hkl_checksum              99581
_shelx_fab_checksum              78536