Dideoxygenated calix[4]arene crown-6 ethers enhanced selectivity for caesium over potassium and rubidium
Sachleben, Richard A.; Urvoas, Agathe; Bryan, Jeffrey C.; Haverlock, Tamara J.; Moyer, Bruce A.; Hay, Benjamin P.; Chemical Communications  (1999) 1751–; doi:10.1039/a905682c

data_7115240
_publ_section_title
;
 Dideoxygenated calix[4]arene crown-6 ethers enhanced selectivity for
 caesium over potassium and rubidium
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1751
_journal_paper_doi               10.1039/a905682c
_journal_year                    1999
_chemical_formula_moiety         'C42 H42 O6'
_chemical_formula_sum            'C42 H42 O6'
_chemical_formula_weight         642.76
_chemical_name_common
; 
dihydroxycalix[4]arene-benzocrown-6 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.959(17)
_cell_angle_beta                 89.846(17)
_cell_angle_gamma                77.52(2)
_cell_formula_units_Z            4
_cell_length_a                   10.634(3)
_cell_length_b                   17.432(4)
_cell_length_c                   19.578(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.2
_cell_measurement_theta_min      10.1
_cell_volume                     3340.5(15)
_computing_cell_refinement       'CAD4-PC (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD4-PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Harms, 1995)'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       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  0.020
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10291
_diffrn_reflns_theta_full        22
_diffrn_reflns_theta_max         22
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_correction_T_min  0.9606
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Siemens, 1997'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.22
_refine_diff_density_rms         0.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         8182
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.090
_refine_ls_R_factor_gt           0.043
_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^)+(0.0552P)^2^+0.4808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.100
_refine_ls_wR_factor_ref         0.117
_reflns_number_gt                5392
_reflns_number_total             8182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            905682c.txt
_cod_data_source_block           cbc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3340.6(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115240