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_7060219
_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 Er N4 O12 Zn'
_chemical_formula_weight         770.09
_space_group_crystal_system      monoclinic
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_atom_sites_solution_hydrogens   geom
_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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_cell_length_b                   15.1306(19)
_cell_length_c                   20.604(3)
_cell_measurement_reflns_used    16484
_cell_measurement_temperature    293(2)
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_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type
;
Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       '\W SCANS'
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42016
_diffrn_reflns_point_group_measured_fraction_full 0.967
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_diffrn_reflns_theta_full        12.500
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         3.014
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    4.023
_exptl_absorpt_correction_T_max  0.6285
_exptl_absorpt_correction_T_min  0.5083
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (RIGAKU, 1999)'
_exptl_crystal_colour            COLORLESS
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_exptl_crystal_description       BLOCK
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_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.143
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_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+1.1191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10843
_reflns_number_total             12080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04020g2.cif
_cod_data_source_block           Zn-Er
_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_formula_sum            'C44 H50 Er2 N8 O24 Zn2'
_cod_original_formula_weight         1540.18
_cod_original_formula_units_Z            4
_cod_original_cell_volume        5428.2(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060219
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              42225
_shelx_hkl_checksum              68748