2-Iodo-imidazolium receptor binds oxoanions via charge-assisted halogen bonding.
Cametti, Massimo; Raatikainen, Kari; Metrangolo, Pierangelo; Pilati, Tullio; Terraneo, Giancarlo; Resnati, Giuseppe; Organic & biomolecular chemistry 10 (2012) 1329–1333; doi:10.1039/c1ob06524f

data_7152159
_publ_section_title
;
 2-Iodo-imidazolium receptor binds oxoanions via charge-assisted halogen
 bonding.
;
_journal_issue                   7
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1329
_journal_page_last               1333
_journal_paper_doi               10.1039/c1ob06524f
_journal_volume                  10
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C20 H18 I N2, C3 H7 N O, H2 O4 P'
_chemical_formula_sum            'C23 H27 I N3 O5 P'
_chemical_formula_weight         583.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-05-11T15:48:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.086(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8192(13)
_cell_length_b                   16.3863(13)
_cell_length_c                   8.5845(6)
_cell_measurement_reflns_used    7911
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      21.0704
_cell_measurement_theta_min      2.4219
_cell_measurement_wavelength     0.71073
_cell_volume                     2365.9(3)
_computing_cell_refinement       'SAINT V7.56A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
'SUPERFLIP (L. Palatinus et al, J. Appl. Cryst, 2007)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.61962E-2
_diffrn_orient_matrix_UB_12      0.538596E-1
_diffrn_orient_matrix_UB_13      0.277607E-1
_diffrn_orient_matrix_UB_21      0.198443E-1
_diffrn_orient_matrix_UB_22      -0.276384E-1
_diffrn_orient_matrix_UB_23      0.520509E-1
_diffrn_orient_matrix_UB_31      0.114619
_diffrn_orient_matrix_UB_32      0.771275E-2
_diffrn_orient_matrix_UB_33      -0.741991E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29610
_diffrn_reflns_reduction_process
;
Scaled and merged with Sortav
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.21
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.375
_refine_diff_density_min         -2.143
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         29610
_refine_ls_number_restraints     175
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+24.7575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                22598
_reflns_number_total             29610
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1ob06524f.txt
_cod_data_source_block           kra004
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7152159