Horning-crown macrocycles: novel hybrids of calixarenes and crown ethers.
Higham, Luke T.; Kreher, Ulf P.; Raston, Colin L.; Scott, Janet L.; Strauss, Christopher R.; Organic letters 6 (2004) 3261–3264; doi:10.1021/ol048921s

data_1507043
_publ_section_title
;
 Horning-crown macrocycles: novel hybrids of calixarenes and crown ethers.
;
_journal_issue                   19
_journal_name_full               'Organic letters'
_journal_page_first              3261
_journal_page_last               3264
_journal_paper_doi               10.1021/ol048921s
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         '(C44 H40 O6)2 (C6 H7 N)4.5'
_chemical_formula_sum            'C115 H112.5 N4.5 O12'
_chemical_formula_weight         1749.60
_chemical_name_systematic
; 
3,4:9,10:18,19:24,25-Tetrabenzo-5,8,20,23-tetraoxa-tricyclo[25.3.1.112,16]dotriaconta-1(30),3,9,12,14,16(32),18,24,27(31),28-decaene-31,32-diol aniline solvate
;
_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                71.9750(10)
_cell_angle_beta                 75.6760(10)
_cell_angle_gamma                72.6580(10)
_cell_formula_units_Z            2
_cell_length_a                   15.8459(2)
_cell_length_b                   16.8743(3)
_cell_length_c                   19.5577(4)
_cell_measurement_temperature    123(2)
_cell_volume                     4676.92(14)
_computing_cell_refinement       'Nonius collect'
_computing_data_collection       'Nonius collect'
_computing_data_reduction        'Nonius collect'
_computing_molecular_graphics    X-Seed
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2021
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22554
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1205
_refine_ls_number_reflns         22554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.2074
_refine_ls_R_factor_gt           0.0681
_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^)+(0.0851P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1850
_reflns_number_gt                9438
_reflns_number_total             22554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol048921ssi20040809_091408.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C115 H112.50 N4.50 O12'
_cod_database_code               1507043