Le Aromatic Oligoamide Macrocycles with Drastically Changed Behavior
Xiangxiang Wu; Guoxing Liang; Gang Ji; Hoong-Kun Fun; Lan He; Bing Gong; Chem.Commun. 48 (2012) 2228–; doi:10.1039/c2cc16912f

data_7107372
_publ_section_title
;
 Le Aromatic Oligoamide Macrocycles with Drastically Changed Behavior
;
_journal_name_full               Chem.Commun.
_journal_page_first              2228
_journal_paper_doi               10.1039/c2cc16912f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C85.5 H116 N6 O24'
_chemical_formula_weight         1611.89
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 120.999(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.4547(10)
_cell_length_b                   25.7172(7)
_cell_length_c                   26.8169(9)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      57.50
_cell_measurement_theta_min      2.37
_cell_volume                     18594.6(11)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            124790
_diffrn_reflns_theta_full        60.13
_diffrn_reflns_theta_max         60.13
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.9148
_exptl_absorpt_correction_T_min  0.8779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6904
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.131
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       0.0026(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   1.968
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1079
_refine_ls_number_reflns         13676
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      1.977
_refine_ls_R_factor_all          0.1824
_refine_ls_R_factor_gt           0.1536
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4448
_refine_ls_wR_factor_ref         0.4703
_reflns_number_gt                9413
_reflns_number_total             13676
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2cc16912f.txt
_cod_data_source_block           4
_cod_original_cell_volume        18594.6(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7107372