Ligand influence versus electronic configuration of d-metal ion in determining the fate of NIR emission from LnIII ions: a case study with CuII, NiII and ZnII complexes
Verma, Abhineet; Hossain, S. K. Saddam; Sunkari, Sailaja S.; Reibenspies, Joseph; Saha, Satyen; New Journal of Chemistry 45 (2021) 2696–2709; doi:10.1039/D0NJ04020G

data_7060217
_publ_section_title
;
 Ligand influence versus electronic configuration of d-metal ion in
 determining the fate of NIR emission from LnIII ions: a case study with
 CuII, NiII and ZnII complexes
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2696
_journal_page_last               2709
_journal_paper_doi               10.1039/D0NJ04020G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C22 H25 Dy N4 O12 Zn'
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_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-08-05 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
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_computing_publication_material  ORTEP-III)
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_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type
;
Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       '\W SCANS'
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_diffrn_reflns_limit_l_min       -20
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+5.0158P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10836
_reflns_number_total             12234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04020g2.cif
_cod_data_source_block           Zn-Dy
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' 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 7060214--7060223.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        5436.7(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C44 H50 Dy2 N8 O24 Zn2'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     1530.66
_cod_database_code               7060217
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              28603
_shelx_hkl_checksum              66813