Restricted Guest Tumbling in Phosphorylated Self-Assembled Capsules
Steven Harthong; Béatrice Dubessy; Jérôme Vachon; Christophe Aronica; Jean-Christophe Mulatier; Jean-Pierre Dutasta; Journal of the American Chemical Society 132 (2010) 15637–15643; doi:10.1021/ja104388t

data_4103437
_publ_contact_author_address
; Ecole Normale Sup\'erieure de Lyon,
Laboratoire de Chimie,
46 all\'ee d'Italie
69364 Lyon Cedex 07
France
;
_publ_contact_author_email       christophe.aronica@ens-lyon.fr
_publ_contact_author_fax         +0033472728860
_publ_contact_author_name        'Christophe Aronica'
_publ_contact_author_phone       +0033472728864
_publ_section_title
;
 Restricted Guest Tumbling in Phosphorylated Self-Assembled Capsules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15637
_journal_page_last               15643
_journal_paper_doi               10.1021/ja104388t
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C75.50 H67 I0.50 N0.50 O10 P2'
_chemical_formula_sum            'C75.5 H67 I0.5 N0.5 O10 P2'
_chemical_formula_weight         1266.76
_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
_audit_creation_date             08-11-14
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                108.272(5)
_cell_angle_beta                 100.008(5)
_cell_angle_gamma                106.075(5)
_cell_formula_units_Z            2
_cell_length_a                   14.634(5)
_cell_length_b                   15.220(5)
_cell_length_c                   19.417(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3782(2)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device       Unknown
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11183
_diffrn_reflns_theta_full        18.623
_diffrn_reflns_theta_max         24.830
_diffrn_reflns_theta_min         1.507
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.62
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1906
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         6729
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1734
_refine_ls_R_factor_gt           0.1236
_refine_ls_shift/su_max          0.082308
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 2.25 2.13 1.23 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2419
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1593
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                6729
_reflns_number_total             11183
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1236
_oxford_refine_ls_scale          0.2692(12)
_oxford_reflns_number_all        11131
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_oxford_structure_analysis_title 'import in P -1'
_cod_data_source_file            ja104388t_si_003.cif
_cod_data_source_block           ABcomplex
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C75.50 H67 I0.50 N0.50 O10 P2'
_cod_database_code               4103437