Supramolecular metallacycles with a 'pseudo double-paracyclophane' structure based on flexible π-conjugated linkers.
Shen, W.; El Sayed Moussa, M.; Yao, Y.; Lescop, C.; Chemical communications (Cambridge, England) 51 (2015) 11560–11563; doi:10.1039/c5cc03778f

data_7117453
_publ_section_title
;
 Supramolecular metallacycles with a 'pseudo double-paracyclophane'
 structure based on flexible \p-conjugated linkers.
;
_journal_issue                   58
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11560
_journal_page_last               11563
_journal_paper_doi               10.1039/c5cc03778f
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C146 H128 B4 Cl12 Cu4 F16 N12 P4'
_chemical_formula_sum            'C146 H128 B4 Cl12 Cu4 F16 N12 P4'
_chemical_formula_weight         3201.28
_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
_audit_update_record
;
2012-08-31 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                101.562(4)
_cell_angle_beta                 105.589(4)
_cell_angle_gamma                101.967(4)
_cell_formula_units_Z            1
_cell_length_a                   13.887(2)
_cell_length_b                   15.375(2)
_cell_length_c                   18.799(2)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      1.17
_cell_volume                     3639.7(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36995
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.794
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       0.0093(7)
_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   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         14600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0672
_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^)+(0.0998P)^2^+3.4269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1992
_reflns_number_gt                9708
_reflns_number_total             14600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc03778f2.cif
_cod_data_source_block           yy22benztrpl_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117453