Transport of Alkali Halides through a Liquid Organic Membrane Containing a Ditopic Salt-Binding Receptor
Joseph M. Mahoney; Gayathri U. Nawaratna; Alicia M. Beatty; Peter J. Duggan; Bradley D. Smith; Inorganic Chemistry 43 (2004) 5902–5907; doi:10.1021/ic0494859

data_4311613
_publ_section_title
;
 Transport of Alkali Halides through a Liquid Organic Membrane Containing
 a Ditopic Salt-Binding Receptor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5902
_journal_page_last               5907
_journal_paper_doi               10.1021/ic0494859
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C39.2 H52.4 Br K N4 O7.25'
_chemical_formula_weight         814.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.992(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.685(6)
_cell_length_b                   13.290(4)
_cell_length_c                   27.755(7)
_cell_measurement_temperature    170(2)
_cell_volume                     8119(4)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.2222
_diffrn_reflns_av_sigmaI/netI    0.2459
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53537
_diffrn_reflns_theta_full        22.79
_diffrn_reflns_theta_max         22.79
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             3421
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     882
_refine_ls_number_reflns         10991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1925
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.343
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                4152
_reflns_number_total             10991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0494859si20040421_094024_2.cif
_cod_data_source_block           compound_1_KBr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        8120(4)
_cod_original_formula_sum        'C39.20 H52.40 Br K N4 O7.25'
_cod_database_code               4311613