Formation of dimers of inclusion cryptand/paraquat complexes driven by dipole?dipole and face-to-face ?-stacking interactions
Huang, Feihe; Zhou, Liang; Jones, Jason W.; Gibson, Harry W.; Ashraf-Khorassani, Mehdi; Chemical Communications  (2004) 2670–2671; doi:10.1039/b411234b

data_7111468
_publ_section_title
;
 Formation of dimers of inclusion cryptand/paraquat complexes driven by
 dipole?dipole and face-to-face ?-stacking interactions
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2670
_journal_page_last               2671
_journal_paper_doi               10.1039/b411234b
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C59 H67 F12 N3 O18 P2 '
_chemical_formula_sum            'C59 H67 F12 N3 O18 P2'
_chemical_formula_weight         1396.11
_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
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                102.397(8)
_cell_angle_beta                 93.336(8)
_cell_angle_gamma                110.76(1)
_cell_formula_units_Z            2
_cell_length_a                   13.2363(15)
_cell_length_b                   16.1803(16)
_cell_length_c                   16.5673(15)
_cell_measurement_reflns_used    16414
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     3205.2(6)
_computing_cell_refinement       'Crysalis (Oxford Diffraction)'
_computing_data_collection       'Crysalis (Oxford Diffraction)'
_computing_data_reduction        'Crysalis (Oxford Diffraction)'
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Oxford Diffraction Sapphire2 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.06
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35061
_diffrn_reflns_theta_full        27.718
_diffrn_reflns_theta_max         29.965
_diffrn_reflns_theta_min         2.545
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             1448.000
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.32
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0343
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         10613
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0946
_refine_ls_shift/su_max          0.000204
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method = Prince modified Chebychev polynomial, (Watkin, 1994)
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

468. 378. 287.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1243
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1197
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              21
_reflns_limit_k_min              -22
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                10613
_reflns_number_total             16428
_reflns_threshold_expression     I>1.00u(I)
_cod_data_source_file            b411234bsup1.cif
_cod_data_source_block           hfh94/hfh62
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3205.1(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C59 H67 F12 N3 O18 P2 '
_cod_database_code               7111468