Self-assembly of luminescent 42-metal lanthanide nanowheels with sensing properties towards metal ions and nitro explosives
Shi, Dongliang; Yang, Xiaoping; Chen, Hongfen; Ma, Yanan; Schipper, Desmond; Jones, Richard A.; Journal of Materials Chemistry C 7 (2019) 13425–; doi:10.1039/C9TC04821A

data_7238024
_publ_section_title
;
 Self-assembly of luminescent 42-metal lanthanide nanowheels with sensing
 properties towards metal ions and nitro explosives
;
_journal_issue                   43
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              13425
_journal_paper_doi               10.1039/C9TC04821A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C280 H378 O238 Sm42'
_chemical_formula_weight         13866.52
_chemical_name_systematic        Cluster-2
_chemical_properties_physical    Heat-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_cell_setting           triclinic
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2019-08-15 deposited with the CCDC.	2019-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                104.117(2)
_cell_angle_beta                 103.590(2)
_cell_angle_gamma                99.196(2)
_cell_formula_units_Z            1
_cell_length_a                   16.7518(7)
_cell_length_b                   32.1189(11)
_cell_length_c                   33.0529(11)
_cell_measurement_reflns_used    39400
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      30.9300
_cell_measurement_theta_min      1.2851
_cell_volume                     16313.4(11)
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1828
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_k_min       -38
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    3.776
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6636
_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    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6566
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
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_platon_squeeze_details
;
;
_refine_diff_density_max         4.972
_refine_diff_density_min         -2.023
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2516
_refine_ls_number_reflns         55827
_refine_ls_number_restraints     1680
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0972
_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^)+(0.0760P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.2673
_reflns_number_gt                33614
_reflns_number_total             55827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9tc04821a2.cif
_cod_data_source_block           cluster-2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        16313.4(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238024