Strained aromatic oligoamide macrocycles as new molecular clips.
Jiang, Hua; Léger, Jean-Michel; Guionneau, Philippe; Huc, Ivan; Organic letters 6 (2004) 2985–2988; doi:10.1021/ol0488643

data_1507040
_publ_section_title
;
 Strained aromatic oligoamide macrocycles as new molecular clips.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              2985
_journal_page_last               2988
_journal_paper_doi               10.1021/ol0488643
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C118 H117 Cl N16 O18'
_chemical_formula_weight         2082.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   33.0300(10)
_cell_length_b                   33.0300(10)
_cell_length_c                   56.600(3)
_cell_measurement_temperature    296(2)
_cell_volume                     53477(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1334
_diffrn_reflns_av_sigmaI/netI    0.1323
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            33781
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.9802
_exptl_absorpt_correction_type   'semi-empirical method scalepack'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             19656
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1380
_refine_ls_number_reflns         11018
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.2166
_refine_ls_R_factor_gt           0.1258
_refine_ls_shift/su_max          3.495
_refine_ls_shift/su_mean         0.160
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2707P)^2^+212.6874P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3308
_refine_ls_wR_factor_ref         0.4137
_reflns_number_gt                5426
_reflns_number_total             11018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol0488643si20040616_042552.cif
_cod_data_source_block           hj97b
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               1507040