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_7116069
_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
'2(C84 H112 Br4 Nd4 N4 O52 Zn8), 4(C4 H10 O), C2 H7 O, 2(C2 H6 O), C4 H16 O6'
_chemical_formula_sum            'C194 H299 Br8 N8 Nd8 O117 Zn16'
_chemical_formula_weight         7454.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.17(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   27.503(6)
_cell_length_b                   16.362(3)
_cell_length_c                   33.940(7)
_cell_measurement_reflns_used    11551
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.1048
_cell_measurement_theta_min      1.5618
_cell_volume                     15270(5)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0806
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            42384
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    3.690
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.632781
_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    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             7390
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.393
_refine_diff_density_min         -1.856
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         13167
_refine_ls_number_restraints     552
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1553P)^2^+109.5610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2172
_refine_ls_wR_factor_ref         0.2653
_reflns_number_gt                10026
_reflns_number_total             13167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07174c2.cif
_cod_data_source_block           complex-1
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7116069