Metal-organic polyhedra containing 36 and 24 folds of amide groups for selective luminescent recognition of natural disaccharides
Yang Jiao; Jing Zhang; Lejie Zhang; Zhihua Lin; Cheng He; Chun-ying Duan; Chem.Commun. 48 (2012) 6022–; doi:10.1039/c2cc30497j

data_7107817
_publ_section_title
;
 Metal-organic polyhedra containing 36 and 24 folds of amide groups for
 selective luminescent recognition of natural disaccharides
;
_journal_name_full               Chem.Commun.
_journal_page_first              6022
_journal_paper_doi               10.1039/c2cc30497j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C377 H416 Ce8 N82 O111'
_chemical_formula_weight         8992.88
_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                67.993(4)
_cell_angle_beta                 80.406(4)
_cell_angle_gamma                89.908(4)
_cell_formula_units_Z            2
_cell_length_a                   27.2839(14)
_cell_length_b                   42.094(3)
_cell_length_c                   46.930(3)
_cell_measurement_temperature    180(2)
_cell_volume                     49163(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1490
_diffrn_reflns_av_sigmaI/netI    0.3238
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            362058
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9208
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.807
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4799
_refine_ls_number_reflns         128341
_refine_ls_number_restraints     388
_refine_ls_restrained_S_all      0.808
_refine_ls_R_factor_all          0.3016
_refine_ls_R_factor_gt           0.1248
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2634
_refine_ls_wR_factor_ref         0.3087
_reflns_number_gt                29927
_reflns_number_total             128341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30497j.txt
_cod_data_source_block           ce1
_cod_original_cell_volume        49163(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107817