Complex-within-complex assemblages from {M([2.2.2]cryptand)(H~2~O)~2~}^2+^ (M = Sr, Ba) and {UO~2~(<i>p-tert</i>-butyl[3.1.3.1]homooxacalixarene – 4H)}^2−^
Bernardo Masci; Pierre Thuéry; CrystEngComm 8 (2006) 764–; doi:10.1039/b609043e

data_7203551
_publ_section_title
;
 Complex-within-complex assemblages from {M([2.2.2]cryptand)(H~2~O)~2~}^2+^
 (M = Sr, Ba) and {UO~2~(<i>p-tert</i>-butyl[3.1.3.1]homooxacalixarene
 -- 4H)}^2&#x2212;^
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              764
_journal_paper_doi               10.1039/b609043e
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C110 H162 Ba N2 O22'
_chemical_formula_weight         2001.76
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 102.642(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.4801(9)
_cell_length_b                   18.8355(12)
_cell_length_c                   18.5273(8)
_cell_measurement_reflns_used    34140
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.44
_cell_volume                     5271.1(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f 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  0.1048
_diffrn_reflns_av_sigmaI/netI    0.1424
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34140
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.532
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.70(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1241
_refine_ls_number_reflns         17490
_refine_ls_number_restraints     300
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1502P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2604
_reflns_number_gt                11247
_reflns_number_total             17490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609043e.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7203551