Supramolecular assemblies of p-sulfonatocalix[4]arene with aquated trivalent lanthanide ions
Atwood, Jerry L.; Barbour, Leonard J.; Dalgarno, Scott; Raston, Colin L.; Webb, Helen R.; Journal of the Chemical Society, Dalton Transactions  (2002) 4351–; doi:10.1039/b206129e

data_7011950
_publ_section_title
;
 Supramolecular assemblies of p-sulfonatocalix[4]arene with aquated
 trivalent lanthanide ions
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4351
_journal_paper_doi               10.1039/b206129e
_journal_year                    2002
_chemical_formula_sum            'C108 H191 Ce4 O102.5 S12'
_chemical_formula_weight         4074.81
_chemical_name_common
;
[(Ce(H2O)3.18-crown-6.p-sulfonatocalix[4]arene)Ce(H2O)6
(Ce(H2O)18-crown-6(psulfonatocalix[4]arene)2)]Ce(H2O)9(23.5H2O)
;
_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                 99.2100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1712(13)
_cell_length_b                   34.722(3)
_cell_length_c                   27.412(2)
_cell_measurement_temperature    173(1)
_cell_volume                     16133(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Brucker SMART CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_sigmaI/netI    0.1121
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            98470
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_type   semiempirical
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             8332
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.202
_refine_diff_density_min         -3.899
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1914
_refine_ls_number_reflns         35526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1931
_refine_ls_R_factor_gt           0.1033
_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^)+(0.0759P)^2^+425.8861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2257
_refine_ls_wR_factor_ref         0.2843
_reflns_number_gt                19546
_reflns_number_total             35526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206129e.txt
_cod_data_source_block           cehyb
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C108 H191 Ce4 O102.50 S12'
_cod_database_code               7011950