Calixarene-facilitated transfer of alkali metal ions across the polarised liquid‒liquid interface
Wickens, Joanna; Dryfe, Robert A. W.; Mair, Francis S.; Pritchard, Robin G.; Hayes, Roy; Arrigan, Damien W. M.; New Journal of Chemistry 24 (2000) 149–; doi:10.1039/a908257c

data_7051250
_publ_section_title
;
 Calixarene-facilitated transfer of alkali metal ions across the
 polarised liquid--liquid interface
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              149
_journal_paper_doi               10.1039/a908257c
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C86 H105 B Na O13'
_chemical_formula_weight         1380.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.52(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.500(1)
_cell_length_b                   28.983(3)
_cell_length_c                   17.292(2)
_cell_measurement_temperature    203(2)
_cell_volume                     7794.1(14)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1992)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1992)'
_computing_data_reduction        'PROFIT (Streltsov & Zavodnik, 1989)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_detector       'scintillation LiI'
_diffrn_radiation_detector_dtime 1.195
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.1598
_diffrn_refln_scan_mode          ot
_diffrn_refln_scan_mode_backgd   mo
_diffrn_refln_scan_width         1.25
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14179
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        -1
_diffrn_standards_interval_count 196
_diffrn_standards_interval_time  24
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_correction_T_min  0.9718
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2964
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         13674
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.2020
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                5390
_reflns_number_total             13674
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908257c.txt
_cod_data_source_block           w2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051250
_diffrn_standards_decay_corr_max 1.037
_diffrn_standards_decay_corr_min 0.998