Self-assembly of NIR luminescent 30-metal drum-like and 12-metal rectangular d-f nanoclusters with long-chain Schiff base ligands
Xiaoping Yang; Zongping Li; Shiqing Wang; Shaoming Huang; Desmond Schipper; Richard A. Jones; Chem.Commun. 50 (2014) 15569–; doi:10.1039/C4cc07174C

data_7116067
_publ_section_title
;
 Self-assembly of NIR luminescent 30-metal drum-like and 12-metal
 rectangular d-f nanoclusters with long-chain Schiff base ligands
;
_journal_name_full               Chem.Commun.
_journal_page_first              15569
_journal_paper_doi               10.1039/C4cc07174C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C328 H413 Cd24 N22 Nd6 O131'
_chemical_formula_sum            'C328 H413 Cd24 N22 Nd6 O131'
_chemical_formula_weight         10322.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.277(7)
_cell_length_b                   29.064(6)
_cell_length_c                   49.662(10)
_cell_measurement_reflns_used    62562
_cell_measurement_temperature    223(1)
_cell_measurement_theta_max      25.2406
_cell_measurement_theta_min      0.9688
_cell_volume                     50805(18)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      223(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_sigmaI/netI    0.1251
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            343760
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.647
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.661752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             20380
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.259
_refine_diff_density_min         -2.730
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4576
_refine_ls_number_reflns         86623
_refine_ls_number_restraints     3126
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1587
_refine_ls_R_factor_gt           0.0874
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1466P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2337
_refine_ls_wR_factor_ref         0.2441
_reflns_number_gt                48928
_reflns_number_total             86623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07174c2.cif
_cod_data_source_block           cluster-1
_cod_original_cell_volume        50806(18)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7116067