A metal-organic molecular box obtained from self-assembling around uranyl ions
Thuéry, Pierre; Nierlich, Martine; Baldwin, Bruce W.; Komatsuzaki, Nobuko; Hirose, Takuji; Journal of the Chemical Society, Dalton Transactions  (1999) 1047–; doi:10.1039/a900845d

data_7027304
_publ_section_title
;
 A metal-organic molecular box obtained from self-assembling around uranyl
 ions
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1047
_journal_paper_doi               10.1039/a900845d
_journal_year                    1999
_chemical_formula_moiety
;
U8O16, C184 H240 O48, O8, C48 H128 N8, C5 H5 Cl15, H32 O16,
C6 H24 O6
;
_chemical_formula_sum            'C243 H429 Cl15 N8 O94 U8'
_chemical_formula_weight         7402.93
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.882(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.2861(13)
_cell_length_b                   40.881(3)
_cell_length_c                   29.318(2)
_cell_measurement_temperature    123(2)
_cell_volume                     33658(4)
_computing_cell_refinement       'HKL package (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius, 1997)'
_computing_data_reduction        'HKL package (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 1997) and PLUTON (Spek, 1998)
;
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       '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  0.1228
_diffrn_reflns_av_sigmaI/netI    0.2117
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            82376
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    4.027
_exptl_absorpt_correction_T_max  0.35
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   'empirical (MULABS, Spek, 1998)'
_exptl_crystal_colour            'Translucent intense yellow'
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             14744
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.663
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.623
_refine_ls_hydrogen_treatment    'not included'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1393
_refine_ls_number_reflns         29482
_refine_ls_number_restraints     152
_refine_ls_R_factor_obs          0.1465
_refine_ls_shift/esd_max         0.026
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0848P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.2823
_reflns_number_observed          11677
_reflns_number_total             30229
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900845dsup1.cif
_cod_data_source_block           Box
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0848P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0848P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        33657(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7027304