Anisotropic lanthanide-based nano-clusters for imaging applications.
Yang, Xiaoping; Wang, Shiqing; King, Tyler L.; Kerr, Christopher J.; Blanchet, Clement; Svergun, Dmitri; Pal, Robert; Beeby, Andrew; Vadivelu, Jamuna; Brown, Katherine A.; Jones, Richard A.; Zhang, Lijie; Huang, Shaoming; Faraday discussions 191 (2016) 465–; doi:10.1039/c6fd00018e

data_1542987
_publ_section_title
;
 Anisotropic lanthanide-based nano-clusters for imaging applications.
;
_journal_name_full               'Faraday discussions'
_journal_page_first              465
_journal_paper_doi               10.1039/c6fd00018e
_journal_volume                  191
_journal_year                    2016
_chemical_formula_moiety         'C342 H428 Cd24 Cl7 N24 O128 Tb8'
_chemical_formula_sum            'C342 H428 Cd24 Cl7 N24 O128 Tb8'
_chemical_formula_weight         11140.19
_chemical_name_systematic        Cd-Tb-cluster
_chemical_properties_physical    Heat-sensitive
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-27 deposited with the CCDC.
2016-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   54.106(11)
_cell_length_b                   27.127(5)
_cell_length_c                   34.876(7)
_cell_measurement_reflns_used    49821
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.1879
_cell_measurement_theta_min      1.2012
_cell_volume                     51189(17)
_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 0.960
_diffrn_measured_fraction_theta_max 0.960
_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    0.3079
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            86518
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    2.165
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.409623
_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    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             21852
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.370
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.187
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4762
_refine_ls_number_reflns         86518
_refine_ls_number_restraints     3230
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.2224
_refine_ls_R_factor_gt           0.1038
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1107P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2098
_refine_ls_wR_factor_ref         0.2575
_reflns_number_gt                47308
_reflns_number_total             86518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6fd00018e2.cif
_cod_data_source_block           Cd-Tb-cluster
_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 1542986--1542988.cif.
;
_cod_original_cell_volume        51189(18)
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               1542987