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_7051560
_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, H2 O'
_chemical_formula_sum            'C12 H26 I K O7'
_chemical_formula_weight         448.34
_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             05-04-13
_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                   8.230(3)
_cell_length_b                   12.890(7)
_cell_length_c                   17.337(7)
_cell_measurement_reflns_used    1640
_cell_measurement_temperature    120
_cell_measurement_theta_max      21
_cell_measurement_theta_min      3
_cell_volume                     1839.2(14)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_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      120
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         20.747
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_diffrn_standards_number         0
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_exptl_absorpt_correction_T_min  0.7416
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       prism
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_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
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_refine_diff_density_min         -5.83
_refine_ls_abs_structure_details 'Flack, 436 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.09(6)
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4541
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_refine_ls_shift/su_max          0.000292
_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:
3.16 0.902 2.44
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0777
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0769
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                4541
_reflns_number_total             4977
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.4481(15)
_oxford_structure_analysis_title 'mdbm24 in P 21 21 21'
_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        'C12 H26 I1 K1 O7'
_cod_database_code               7051560