Constructing cerium supramolecular wheels and encapsulating uranium with a Schiff-base calixpyrrole ligand.
Arnold, Polly L; Potter, Natalie A; Carmichael, Christopher D; Slawin, Alexandra M Z; Roussel, Paul; Love, Jason B; Chemical communications (Cambridge, England) 46 (2010) 1833–1835; doi:10.1039/b921132b

data_7105289
_publ_section_title
;
 Constructing cerium supramolecular wheels and encapsulating uranium
 with a Schiff-base calixpyrrole ligand.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1833
_journal_page_last               1835
_journal_paper_doi               10.1039/b921132b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C138 H142 Ce3 N24, C60 H60'
_chemical_formula_sum            'C198 H202 Ce3 N24'
_chemical_formula_weight         3338.20
_chemical_name_systematic
;
?
;
_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                75.830(2)
_cell_angle_beta                 86.608(2)
_cell_angle_gamma                83.598(2)
_cell_formula_units_Z            2
_cell_length_a                   19.2737(5)
_cell_length_b                   20.1203(6)
_cell_length_c                   22.5956(6)
_cell_measurement_reflns_used    9690
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      61.0
_cell_measurement_theta_min      4.9
_cell_volume                     8438.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'omega 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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            131903
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.462
_refine_diff_density_min         -2.161
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1950
_refine_ls_number_reflns         46583
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+24.4632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                36691
_reflns_number_total             46583
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b921132b.txt
_cod_data_source_block           jl8025_CeHL3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105289