Enhancement of the luminescence properties of high-nuclearity Cd-Ln (Ln = Eu and Nd) nanoclusters by the introduction of more energy transfer donors.
Yang, Xiaoping; Wang, Shiqing; Zhang, Lijie; Wang, Chenri; Zhu, Ting; Bo, Le; Huang, Shaoming; Nanoscale 9 (2017) 517–521; doi:10.1039/c6nr07906g

data_1544746
_publ_section_title
;
 Enhancement of the luminescence properties of high-nuclearity Cd-Ln (Ln =
 Eu and Nd) nanoclusters by the introduction of more energy transfer
 donors.
;
_journal_issue                   2
_journal_name_full               Nanoscale
_journal_page_first              517
_journal_page_last               521
_journal_paper_doi               10.1039/c6nr07906g
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C389 H512 Cd24 N24 Nd8 O173.5'
_chemical_formula_weight         12151.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           118
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 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            4
_cell_length_a                   42.795(6)
_cell_length_b                   42.795(6)
_cell_length_c                   37.864(8)
_cell_measurement_reflns_used    16320
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      27.1865
_cell_measurement_theta_min      1.8390
_cell_volume                     69345(2)
_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      190(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_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  0.1143
_diffrn_reflns_av_sigmaI/netI    0.1092
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            337714
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.366
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5944
_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    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             24136
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.995
_refine_diff_density_min         -1.715
_refine_diff_density_rms         0.245
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2899
_refine_ls_number_reflns         56490
_refine_ls_number_restraints     1971
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.2006
_refine_ls_R_factor_gt           0.1094
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1918P)^2^+471.9977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2595
_refine_ls_wR_factor_ref         0.3325
_reflns_number_gt                29551
_reflns_number_total             56490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nr07906g3.cif
_cod_data_source_block           Cluster-5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TETRAGONAL' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1544745--1544746.cif.
;
_cod_original_cell_volume        69344(20)
_cod_original_sg_symbol_Hall     P-4-2n
_cod_original_sg_symbol_H-M      P-4n2
_cod_original_formula_sum        'C389 H512 Cd24 N24 Nd8 O173.50'
_cod_database_code               1544746