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_7117451
_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         'C172 H140 B0 Cl0 Cu4 F0 N12 P4'
_chemical_formula_sum            'C172 H140 B0 Cl0 Cu4 F0 N12 P4'
_chemical_formula_weight         2753.00
_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
_audit_update_record
;
2012-08-31 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                107.871(4)
_cell_angle_beta                 104.457(4)
_cell_angle_gamma                97.386(4)
_cell_formula_units_Z            1
_cell_length_a                   15.705(2)
_cell_length_b                   17.816(2)
_cell_length_c                   21.535(2)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      1.04
_cell_volume                     5413.8(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.1744
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45854
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.04
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.0028(3)
_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   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         21982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0843
_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^)+(0.1103P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
_refine_ls_wR_factor_ref         0.2346
_reflns_number_gt                9948
_reflns_number_total             21982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc03778f2.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117451