Self-assembly of high-nuclearity lanthanide-based nanoclusters for potential bioimaging applications.
Yang, Xiaoping; Wang, Shiqing; Schipper, Desmond; Zhang, Lijie; Li, Zongping; Huang, Shaoming; Yuan, Daqiang; Chen, Zhongning; Gnanam, Annie J.; Hall, Justin W.; King, Tyler L.; Que, Emily; Dieye, Yakhya; Vadivelu, Jamuna; Brown, Katherine A.; Jones, Richard A.; Nanoscale 8 (2016) 11123–11129; doi:10.1039/c6nr00642f

data_1543203
_publ_section_title
;
 Self-assembly of high-nuclearity lanthanide-based nanoclusters for
 potential bioimaging applications.
;
_journal_issue                   21
_journal_name_full               Nanoscale
_journal_page_first              11123
_journal_page_last               11129
_journal_paper_doi               10.1039/c6nr00642f
_journal_volume                  8
_journal_year                    2016
_chemical_formula_moiety         'C384 H504 Cd24 N24 O144 Sm8'
_chemical_formula_sum            'C384 H504 Cd24 N24 O144 Sm8'
_chemical_formula_weight         11660.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           21
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2 2'
_symmetry_space_group_name_H-M   'C 2 2 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            8
_cell_length_a                   56.782(11)
_cell_length_b                   62.983(13)
_cell_length_c                   44.704(9)
_cell_measurement_reflns_used    8719
_cell_measurement_temperature    223(1)
_cell_measurement_theta_max      24.3493
_cell_measurement_theta_min      0.9417
_cell_volume                     159875(6)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2270
_diffrn_reflns_limit_h_max       67
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       74
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            139515
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.248
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.569742
_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    0.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             46208
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.398
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     5140
_refine_ls_number_reflns         139515
_refine_ls_number_restraints     3598
_refine_ls_restrained_S_all      3.750
_refine_ls_R_factor_all          0.2276
_refine_ls_R_factor_gt           0.1089
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2519
_refine_ls_wR_factor_ref         0.3063
_reflns_number_gt                68219
_reflns_number_total             139515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nr00642f4.cif
_cod_data_source_block           complex-5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 1543199--1543203.cif.

2019-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C768 H1008 Cd48 N48 O288 Sm16'
_cod_original_formula_weight         23321.03
_cod_original_formula_moiety         'C768 H1008 Cd48 N48 O288 Sm16'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        159876(55)
_cod_original_sg_symbol_H-M      C222
_cod_database_code               1543203