New [4.4]Cyclophanes: Molecular Parallelograms, Triangles, Rhombuses, Pentagons, and Supramolecular Constructions
Niculina Bogdan; Eric Condamine; Loïc Toupet; Yvan Ramondenc; Elena Bogdan; Ion Grosu; Journal of Organic Chemistry 73 (2008) 5831–5838; doi:10.1021/jo8006489

data_4023574
_publ_section_title
;
 New [4.4]Cyclophanes: Molecular Parallelograms, Triangles,
 Rhombuses, Pentagons, and Supramolecular Constructions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5831
_journal_page_last               5838
_journal_paper_doi               10.1021/jo8006489
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C28 H32 O8'
_chemical_formula_weight         496.54
_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                71.677(3)
_cell_angle_beta                 84.771(3)
_cell_angle_gamma                67.218(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1893(9)
_cell_length_b                   10.8210(10)
_cell_length_c                   14.4460(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1256.49(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.588
_diffrn_measured_fraction_theta_max 0.588
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8715
_diffrn_reflns_theta_full        34.05
_diffrn_reflns_theta_max         34.05
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.096
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0764P)^2^+0.1194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                4513
_reflns_number_total             6049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8006489-File003.cif
_cod_data_source_block           nbm6f1
_cod_database_code               4023574