Cation–π interaction: a case for macrocycle–cation π-interaction by its ureidoarene counteranion
Arnal-Herault, Carole; Barboiu, Mihail; Petit, Eddy; Michau, Mathieu; van der Lee, Arie; New Journal of Chemistry 29 (2005) 1535–; doi:10.1039/b509240j

data_7051561
_publ_section_title
;
 Cation--\p interaction: a case for macrocycle--cation \p-interaction
 by its ureidoarene counteranion
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1535
_journal_paper_doi               10.1039/b509240j
_journal_volume                  29
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C12 H24 I K O6, C15 H12 N3 O'
_chemical_formula_sum            'C27 H37 I K N3 O7'
_chemical_formula_weight         681.61
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-04-12
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7154(9)
_cell_length_b                   10.7550(10)
_cell_length_c                   32.742(3)
_cell_measurement_reflns_used    5348
_cell_measurement_temperature    173
_cell_measurement_theta_max      18
_cell_measurement_theta_min      2
_cell_volume                     3069.0(5)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR2002 (Burla et al, 2003)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.134
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            59415
_diffrn_reflns_theta_full        30.743
_diffrn_reflns_theta_max         32.361
_diffrn_reflns_theta_min         2.991
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count '30 frames'
_diffrn_standards_interval_time  '1 hour'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_T_max  0.5762
_exptl_absorpt_correction_T_min  0.5420
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.83
_refine_ls_abs_structure_details 'Flack, 5841 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.12(2)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9194
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000826
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
-101. 175. -171. 89.9 -48.4
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0387
_refine_ls_wR_factor_gt          0.0299
_refine_ls_wR_factor_ref         0.0299
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              48
_reflns_limit_l_min              0
_reflns_number_gt                4266
_reflns_number_total             10107
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          3.158(3)
_oxford_structure_analysis_title vdlee51
_cod_data_source_file            b509240j.txt
_cod_data_source_block           CRYSTALS_cif_
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      'P 21 21 21 '
_cod_original_formula_sum        'C27 H37 I1 K1 N3 O7'
_cod_database_code               7051561