One-step syntheses of very large cage-type molecules from aromatic sub-unitsElectronic supplementary data (ESI) available: analytical and spectroscopic data for compounds 3‒5 and 8. See http://www.rsc.org/suppdata/cc/b1/b108124c/
Colquhoun, Howard M.; Arico, Fabio; Williams, David J.; Chemical Communications  (2001) 2574–; doi:10.1039/b108124c

data_7114821
_publ_section_title
;
 One-step syntheses of very large cage-type molecules from aromatic
 sub-unitsElectronic supplementary data (ESI) available: analytical and
 spectroscopic data for compounds 3--5 and 8. See
 http://www.rsc.org/suppdata/cc/b1/b108124c/
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2574
_journal_paper_doi               10.1039/b108124c
_journal_year                    2001
_chemical_formula_moiety         'C99 H66 O6 F18  .0.75(DCM)'
_chemical_formula_sum            'C99.75 H67.5 Cl1.5 F18 O6'
_chemical_formula_weight         1757.21
_chemical_name_systematic
;
?
;
_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
_cell_angle_alpha                97.044(15)
_cell_angle_beta                 109.610(13)
_cell_angle_gamma                112.31(2)
_cell_formula_units_Z            2
_cell_length_a                   14.291(3)
_cell_length_b                   17.673(4)
_cell_length_c                   20.181(3)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      10.76
_cell_volume                     4255.2(18)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0913
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11998
_diffrn_reflns_theta_max         57.20
_diffrn_reflns_theta_min         2.43
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       shards
_exptl_crystal_F_000             1803
_exptl_crystal_size_max          .87
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .06
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.00021(8)
_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_all   1.056
_refine_ls_goodness_of_fit_obs   1.255
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         9444
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.092
_refine_ls_restrained_S_obs      1.255
_refine_ls_R_factor_all          0.1633
_refine_ls_R_factor_obs          0.0773
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2196
_refine_ls_wR_factor_obs         0.1662
_reflns_number_observed          5472
_reflns_number_total             11444
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b108124c.txt
_cod_data_source_block           Compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4255.3(14)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C99.75 H67.50 Cl1.50 F18 O6'
_cod_database_code               7114821