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_7203554
_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            'C122 H194 Ba N4 O29 U2'
_chemical_formula_weight         2794.21
_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                66.304(5)
_cell_angle_beta                 73.525(6)
_cell_angle_gamma                66.252(5)
_cell_formula_units_Z            2
_cell_length_a                   18.8808(13)
_cell_length_b                   19.0624(19)
_cell_length_c                   22.4431(19)
_cell_measurement_reflns_used    43147
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.15
_cell_volume                     6698.4(10)
_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 0.889
_diffrn_measured_fraction_theta_max 0.889
_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  0.0883
_diffrn_reflns_av_sigmaI/netI    0.1450
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43147
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    2.771
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent light orange'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2852
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.738
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         22608
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0982
_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^)+(0.0868P)^2^+135.5044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2242
_refine_ls_wR_factor_ref         0.2515
_reflns_number_gt                14956
_reflns_number_total             22608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609043e.txt
_cod_data_source_block           4
_cod_original_cell_volume        6698.5(10)
_cod_database_code               7203554