Hopping-Mediated Anion Transport through a Mannitol-Based Rosette Ion Channel.
Saha, Tanmoy; Dasari, Sathish; Tewari, Debanjan; Prathap, Annamalai; Sureshan, Kana M.; Bera, Amal K.; Mukherjee, Arnab; Talukdar, Pinaki; Journal of the American Chemical Society 136 (2014) 14128–; doi:10.1021/ja506278z

data_4122657
_publ_section_title
;
 Hopping-Mediated Anion Transport through a Mannitol-Based Rosette Ion
 Channel.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14128
_journal_paper_doi               10.1021/ja506278z
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C18 H30 O6'
_chemical_formula_sum            'C18 H30 O6'
_chemical_formula_weight         342.42
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 113.084(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.660(2)
_cell_length_b                   5.4890(7)
_cell_length_c                   16.9869(18)
_cell_measurement_reflns_used    1444
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.59
_cell_measurement_theta_min      2.82
_cell_volume                     1857.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0389
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_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7410
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.9821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.413
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     219
_refine_ls_number_reflns         3101
_refine_ls_number_restraints     1
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_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1372P)^2^+0.6226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.2309
_reflns_number_gt                2043
_reflns_number_total             3101
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja506278z_si_002.cif
_cod_data_source_block           0042_300712_kms_man1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4122657--4122658.cif.
;
_cod_original_sg_symbol_Hall     'C 2y  '
_cod_original_sg_symbol_H-M      'C2   '
_cod_database_code               4122657