Self-Assembly and Redox Modulation of the Cavity Size of an Unusual Rectangular Iron Thiolate Aryldiisocyanide Metallocyclophane
Pei-Chin Lin; Hsing-Yin Chen; Po-Yu Chen; Ming-Hsi Chiang; Michael Y. Chiang; Ting-Shen Kuo; Sodio C. N. Hsu; Inorganic Chemistry 50 (2011) 10825–10834; doi:10.1021/ic201380k

data_4326661
_publ_section_title
;
 Self-Assembly and Redox Modulation of the Cavity Size of an Unusual
 Rectangular Iron Thiolate Aryldiisocyanide Metallocyclophane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10825
_journal_page_last               10834
_journal_paper_doi               10.1021/ic201380k
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C52 H60 B4 F16 Fe4 N8 S4'
_chemical_formula_sum            'C52 H60 B4 F16 Fe4 N8 S4'
_chemical_formula_weight         1495.96
_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                89.470(4)
_cell_angle_beta                 88.841(4)
_cell_angle_gamma                72.603(3)
_cell_formula_units_Z            1
_cell_length_a                   9.9319(5)
_cell_length_b                   10.0189(6)
_cell_length_c                   16.4568(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1562.32(15)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w scans'
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0780
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10478
_diffrn_reflns_theta_full        24.90
_diffrn_reflns_theta_max         24.90
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.9454
_exptl_absorpt_correction_T_min  0.8133
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.587
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5255
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+3.3796P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1846
_reflns_number_gt                3793
_reflns_number_total             5255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201380k_si_002_3.cif
_cod_data_source_block           4(4+)
_cod_original_cell_volume        1562.33(15)
_cod_database_code               4326661