Imide linked "4 + 4" macrocycles formed by condensation of isophthaloyl dichloride and tetra- or penta-fluoroaniline.
Evans, Louise S; Gale, Philip A; Chemical communications (Cambridge, England)  (2004) 1286–1287; doi:10.1039/b401614a

data_7102650
_publ_section_title
;
 Imide linked "4 + 4" macrocycles formed by condensation of
 isophthaloyl dichloride and tetra- or penta-fluoroaniline.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1286
_journal_page_last               1287
_journal_paper_doi               10.1039/b401614a
_journal_year                    2004
_chemical_formula_sum            'C57.5 H17.5 Cl4.5 F20 N4 O8'
_chemical_formula_weight         1431.78
_chemical_name_common            'Compound 1'
_chemical_name_systematic
;
Compound 1
;
_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                 98.010(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.6087(5)
_cell_length_b                   31.9021(15)
_cell_length_c                   24.1559(10)
_cell_measurement_reflns_used    79978
_cell_measurement_temperature    393(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.91
_cell_volume                     11148.0(8)
_computing_cell_refinement
'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft 1998)'
_computing_data_collection       'DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft 1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      393(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD Area Detector'
_diffrn_measurement_method       '\f and \w scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0824
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15228
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.8384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             5688
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.431
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         7955
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          11.250
_refine_ls_shift/su_mean         0.202
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1805P)^2^+85.6986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2357
_refine_ls_wR_factor_ref         0.2759
_reflns_number_gt                4883
_reflns_number_total             7955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b401614a.txt
_cod_data_source_block           s92
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C57.50 H17.50 Cl4.50 F20 N4 O8'
_cod_database_code               7102650