Folding of a Supramolecular Framework Based on a Tetrametallic Clip Driven by π-π Interactions
Tomohiro Agou; Manuel Sébastian; Christophe Lescop; Régis Réau; Inorganic Chemistry 50 (2011) 3183–3185; doi:10.1021/ic200268c

data_4324927
_publ_section_title
;
 Folding of a Supramolecular Framework Based on a Tetrametallic Clip
 Driven by \p-\p Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3183
_journal_page_last               3185
_journal_paper_doi               10.1021/ic200268c
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C55 H52 B2 Cl10 Cu2 F8 N4 P3'
_chemical_formula_sum            'C55 H52 B2 Cl10 Cu2 F8 N4 P3'
_chemical_formula_weight         1517.12
_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                73.033(5)
_cell_angle_beta                 90.042(5)
_cell_angle_gamma                86.256(5)
_cell_formula_units_Z            2
_cell_length_a                   12.849(2)
_cell_length_b                   12.981(2)
_cell_length_c                   20.113(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      1.06
_cell_volume                     3201.1(9)
_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-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       none
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48036
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       block
_exptl_crystal_F_000             1530
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.368
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.0067(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         13137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0940P)^2^+7.6088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1702
_reflns_number_gt                11247
_reflns_number_total             13137
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200268c_si_002_2.cif
_cod_data_source_block           compound_4
_cod_original_cell_volume        3201.2(9)
_cod_database_code               4324927