FD175: Lanthanide Nano-drums: A New Class of Molecular Nanoparticles for Potential Biomedical Applications
Jones, Richard A.; Gnanam, Annie J.; Arambula, Jonathan; Jones, Jessica N.; Swaminathan, Jagannath; yang, xiao ping; Schipper, Desmond; Hall, Justin Walker; DePue, Lauren J.; Marcotte, Edward; Sessler, Jonathan; Ehrlich, Lauren I.; Brown, Katherine A.; Dieye, Yahkya; Vadivelu, Jamuna; Chandler, Don J.; Faraday Discussions  (2014) –; doi:10.1039/C4FD00117F

data_1517078
_publ_section_title
;
 FD175: Lanthanide Nano-drums: A New Class of Molecular Nanoparticles for
 Potential Biomedical Applications
;
_journal_name_full               'Faraday Discussions'
_journal_paper_doi               10.1039/C4FD00117F
_journal_year                    2014
_chemical_formula_moiety         'C360 H464 Cd24 Ho8 N24 O144'
_chemical_formula_sum            'C360 H464 Cd24 Ho8 N24 O144'
_chemical_formula_weight         11448.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :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            16
_cell_length_a                   54.777(11)
_cell_length_b                   62.244(12)
_cell_length_c                   79.935(16)
_cell_measurement_temperature    223(2)
_cell_volume                     272542(9)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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    0.4926
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       73
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       92
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            57740
_diffrn_reflns_theta_full        24.90
_diffrn_reflns_theta_max         24.90
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4023
_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    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             90112
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.515
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2521
_refine_ls_number_reflns         57740
_refine_ls_number_restraints     1709
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.2426
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0115P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1812
_reflns_number_gt                27234
_reflns_number_total             57740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4fd00117f5.cif
_cod_data_source_block           Ho-complex
_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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        272538(94)
_cod_original_sg_symbol_Hall     -F2uv2vw
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               1517078