A giant metallo-supramolecular cage encapsulating a single-molecule magnet
Yu-Yang Li; Feng Gao; Jonathon E. Beves; Yi-Zhi Li; Jing-Lin Zuo; Chem.Commun. 49 (2013) 3658–; doi:10.1039/c3cc41237g

data_7109147
_publ_section_title
;
 A giant metallo-supramolecular cage encapsulating a single-molecule
 magnet
;
_journal_name_full               Chem.Commun.
_journal_page_first              3658
_journal_paper_doi               10.1039/c3cc41237g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C168 H259 Ag42 Cl4 Ho O40 W10'
_chemical_formula_weight         9594.52
_chemical_name_systematic
;
?
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.630(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.0012(11)
_cell_length_b                   27.8925(13)
_cell_length_c                   39.3225(14)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.23
_cell_volume                     24942.2(19)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart Apex 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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            150799
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    8.203
_exptl_absorpt_correction_T_max  0.3198
_exptl_absorpt_correction_T_min  0.2435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;Bruker,2000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bipyramid
_exptl_crystal_F_000             17744
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.474
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2551
_refine_ls_number_reflns         48628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+1.2200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                33724
_reflns_number_total             48628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41237g.txt
_cod_data_source_block           yy
_cod_original_cell_volume        24942.1(19)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7109147