An unprecedented octahedral {Cd30} nanocage supported by twelve pendant-armed tetraacetate macrocyclic ligands
Gong, Wei-Jie; Liu, Ying-Ying; Yang, Jin; Wu, Hua; Ma, Jian-Fang; Xie, Teng-Feng; Dalton Transactions 42 (2013) 3304–; doi:10.1039/c3dt32801e

data_7020986
_publ_section_title
;
 An unprecedented octahedral {Cd30} nanocage supported by twelve
 pendant-armed tetraacetate macrocyclic ligands
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              3304
_journal_paper_doi               10.1039/c3dt32801e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C408 H700 Cd30 N60 O194'
_chemical_formula_sum            'C408 H700 Cd30 N60 O194'
_chemical_formula_weight         12922.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :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            2
_cell_length_a                   28.3550(2)
_cell_length_b                   28.3550(2)
_cell_length_c                   33.1880(5)
_cell_measurement_reflns_used    11003
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      63.68
_cell_measurement_theta_min      3.46
_cell_volume                     26683.4(5)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1232
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            67365
_diffrn_reflns_theta_full        63.68
_diffrn_reflns_theta_max         63.68
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    10.130
_exptl_absorpt_correction_T_max  0.41
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13120
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.840
_refine_diff_density_min         -3.338
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         11003
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.1157
_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^)+(0.0200P)^2^+865.0627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2394
_refine_ls_wR_factor_ref         0.2480
_reflns_number_gt                7868
_reflns_number_total             11003
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt32801e.txt
_cod_data_source_block           1
_cod_original_cell_volume        26683.3(5)
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_database_code               7020986