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_4324928
_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         'C124 H100 B0 Cl0 Cu4 F0 N8 P6'
_chemical_formula_sum            'C124 H100 B0 Cl0 Cu4 F0 N8 P6'
_chemical_formula_weight         2142.10
_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                97.301(2)
_cell_angle_beta                 98.417(2)
_cell_angle_gamma                105.936(2)
_cell_formula_units_Z            2
_cell_length_a                   15.367(4)
_cell_length_b                   18.717(4)
_cell_length_c                   27.879(7)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      1.53
_cell_volume                     7509(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  none
_diffrn_measurement_method       CCD
_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  0.1732
_diffrn_reflns_av_sigmaI/netI    0.5118
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            73746
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.947
_exptl_crystal_description       plate
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.229
_refine_diff_density_min         -1.020
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         30290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.2622
_refine_ls_R_factor_gt           0.1327
_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^)+(0.1488P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3239
_refine_ls_wR_factor_ref         0.3571
_reflns_number_gt                7146
_reflns_number_total             30290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200268c_si_002_3.cif
_cod_data_source_block           compond_6
_cod_database_code               4324928