Construction of 14-metal lanthanide nanorings with NIR luminescence response to ions.
Shi, Dongliang; Yang, Xiaoping; Ma, Yanan; Niu, Mengyu; Jones, Richard A.; Chemical communications (Cambridge, England) 56 (2020) 8651–8654; doi:10.1039/d0cc04242k

data_7126758
_publ_section_title
;
 Construction of 14-metal lanthanide nanorings with NIR luminescence
 response to ions.
;
_journal_issue                   61
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8651
_journal_page_last               8654
_journal_paper_doi               10.1039/d0cc04242k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C178 H162 N8 Nd14 O82'
_chemical_formula_weight         5744.52
_chemical_name_systematic        Cluster-2
_chemical_properties_physical    Heat-sensitive
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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
;
2020-04-01 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.305(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   21.258(3)
_cell_length_c                   37.580(4)
_cell_measurement_reflns_used    8711
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      27.0622
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_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_h_max       39
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    2.778
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7210
_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    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             11128
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.569
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     865
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1218P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                15161
_reflns_number_total             22844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc04242k2.cif
_cod_data_source_block           cluster-1
_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126758--7126759.cif.
;
_cod_original_cell_volume        26320(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7126758