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_7060221
_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            'C20 H22 Cu Dy N5 O13'
_chemical_formula_weight         766.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-01-16 deposited with the CCDC.	2020-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.653(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7752(5)
_cell_length_b                   14.6236(6)
_cell_length_c                   14.7256(6)
_cell_measurement_reflns_used    17277
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.470
_cell_volume                     2491.98(18)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            139300
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.470
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.908
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_exptl_absorpt_correction_type   multi-scan
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'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1147 before and 0.0592 after correction. The Ratio of minimum to maximum transmission is 0.7740. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.041
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00375(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5759
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0060P)^2^+9.3745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5453
_reflns_number_total             5759
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04020g2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7060214--7060223.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060221
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.535
_shelx_estimated_absorpt_t_max   0.856
_shelx_res_checksum              59296
_shelx_hkl_checksum              79274