Transmembrane anion transport mediated by halogen-bond donors.
Jentzsch, Andreas Vargas; Emery, Daniel; Mareda, Jiri; Nayak, Susanta K; Metrangolo, Pierangelo; Resnati, Giuseppe; Sakai, Naomi; Matile, Stefan; Nature Communications 3 (2012) 905–; doi:10.1038/ncomms1902

data_1509249
_publ_contact_author_email
;pierangelo.metrangolo@polimi.it,
giuseppe.resnati@polimi.it, stefan.matile@unige.ch
;
_publ_contact_author_name
'Pierangelo Metrangolo, Giuseppe Resnati, Stefan Matile'
_publ_section_title
;
 Transmembrane anion transport mediated by halogen-bond donors.
;
_publ_section_title_footnote
;
;
_journal_name_full               'Nature Communications'
_journal_page_first              905
_journal_paper_doi               10.1038/ncomms1902
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C12 H28 Cl K O8'
_chemical_formula_sum            'C12 H28 Cl K O8'
_chemical_formula_weight         374.88
_chemical_name_common            18-crown-6-KCl-dihydrate
_chemical_name_systematic
;
 1,4,7,10,13,16-hexaoxacyclooctadecane potassiumchloride,dihydrate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 92.886(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7820(5)
_cell_length_b                   14.9830(6)
_cell_length_c                   12.1152(6)
_cell_measurement_reflns_used    430
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      0.98
_cell_volume                     1773.40(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15157
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.9716
_exptl_absorpt_correction_T_min  0.9095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+1.5089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                2746
_reflns_number_total             3614
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ncomms1902-s4.cif
_cod_data_source_block           18-crown-KCl-2H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

2019-04-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C24 H52 Cl2 K2 O16'
_cod_original_formula_weight         745.76
_cod_original_formula_moiety         'C12 H28 Cl K O8, C12 H24 Cl K O8'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               1509249