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_7107816
_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            'C237 H246 Ce4 N44 O60'
_chemical_formula_weight         5231.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.303(4)
_cell_length_b                   46.917(11)
_cell_length_c                   91.25(2)
_cell_measurement_temperature    180(2)
_cell_volume                     78358(3)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1247
_diffrn_reflns_av_sigmaI/netI    0.1606
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -98
_diffrn_reflns_number            62007
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             21504
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         12729
_refine_ls_number_restraints     3345
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.2156
_refine_ls_R_factor_gt           0.0959
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2232
_refine_ls_wR_factor_ref         0.2497
_reflns_number_gt                4352
_reflns_number_total             12729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30497j.txt
_cod_data_source_block           ce2
_cod_original_cell_volume        78360(32)
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7107816