Stable supramolecular dimer of self-complementary benzo-18-crown-6 with a pendant protonated amino armElectronic supplementary information (ESI) available: synthetic procedures, NMR and X-ray diffraction data. See http://www.rsc.org/suppdata/cc/b2/b209235b/
Kryatova, Olga P.; Kryatov, Sergey V.; Staples, Richard J.; Rybak-Akimova, Elena V.; Chemical Communications  (2002) 3014–; doi:10.1039/b209235b

data_7114178
_publ_section_title
;
 Stable supramolecular dimer of self-complementary benzo-18-crown-6 with a
 pendant protonated amino armElectronic supplementary information (ESI)
 available: synthetic procedures, NMR and X-ray diffraction data. See
 http://www.rsc.org/suppdata/cc/b2/b209235b/
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              3014
_journal_paper_doi               10.1039/b209235b
_journal_year                    2002
_chemical_formula_sum            'C17.5 H30 F6 N O6.5 P'
_chemical_formula_weight         503.39
_chemical_name_systematic
; 
? 
;
_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                 110.589(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.348(6)
_cell_length_b                   7.9883(18)
_cell_length_c                   24.881(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4530.2(19)
_computing_cell_refinement       'SMART (BRUKER, V5.054, 1998)'
_computing_data_collection       'ASTRO (BRUKER, V5.007, 1997)'
_computing_data_reduction        'SAINT (BRUKER, V6.01, 1999)'
_computing_molecular_graphics    'SHELXTL (BRUKER, 1998, V5.1)'
_computing_publication_material  'XCIF (Sheldrick and BRUKER, 1997, V5.1)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_method       '\w, 0.3 deg'
_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  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12246
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.942203
_exptl_absorpt_correction_T_min  0.576481
_exptl_absorpt_correction_type   'Semi-empirical, SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1782
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1386P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2493
_refine_ls_wR_factor_ref         0.2847
_reflns_number_gt                1812
_reflns_number_total             3991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209235b.txt
_cod_data_source_block           era20t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        4530.3(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C17.50 H30 F6 N O6.50 P'
_cod_database_code               7114178