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_1542988
_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
'2(C56 H50 Br4 N8 Nd2 Ni4 O46), 4(O1.75), 4(O0.75), O'
_chemical_formula_sum            'C56 H50 Br4 N8 Nd2 Ni4 O51.5'
_chemical_formula_weight         2502.00
_chemical_name_systematic        Ni-Nd-cluster
_chemical_properties_physical    Heat-sensitive
_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
_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                 107.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.462(3)
_cell_length_b                   19.156(4)
_cell_length_c                   19.871(4)
_cell_measurement_reflns_used    10012
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.90
_cell_volume                     5609(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      223(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17304
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    3.073
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.562933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2452
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.936
_refine_diff_density_min         -3.349
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         9806
_refine_ls_number_restraints     397
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1288P)^2^+52.2660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2280
_reflns_number_gt                7655
_reflns_number_total             9806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6fd00018e2.cif
_cod_data_source_block           Ni-Nd-cluster
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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        5609.2(19)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C56 H50 Br4 N8 Nd2 Ni4 O51.50'
_cod_database_code               1542988