Calix[4]arene dibenzocrown ethers as caesium selective extractants
Kim, Jong Seung; Pang, Jin Hyun; Yu, Ill Yong; Lee, Won Ku; Suh, Il Hwan; Kim, Jong Kuk; Cho, Moon Hwan; Kim, Eun Tae; Ra, Do Young; Journal of the Chemical Society, Perkin Transactions 2  (1999) 837–; doi:10.1039/a808499h

data_7212976
_publ_section_title
;
 Calix[4]arene dibenzocrown ethers as caesium selective extractants
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              837
_journal_paper_doi               10.1039/a808499h
_journal_year                    1999
_chemical_formula_sum            'C54 H58 O9'
_chemical_formula_weight         851.00
_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                 98.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.979(5)
_cell_length_b                   12.7224(11)
_cell_length_c                   17.618(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    283
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      22.58
_cell_volume                     4646(2)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'WinGX publication routines (Farrugia, 1998)'
_diffrn_ambient_temperature      283
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.1160
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8376
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9712
_exptl_absorpt_correction_T_min  0.9634
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.320
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.320
_refine_ls_R_factor_all          0.2107
_refine_ls_R_factor_gt           0.0893
_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^)+(0.0300P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                3599
_reflns_number_total             8140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            808499hsup1.cif
_cod_data_source_block           comp4
_cod_original_cell_volume        4645.9(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7212976