Experimental and theoretical insights for designing Zn<sup>2+</sup> complexes to trigger chemo-selective hetero-coupling of alcohols.
Samanta, Arup; Behera, Prativa; Chaubey, Amit; Mondal, Avijit; Pal, Debjyoti; Mohar, Kailash; Roy, Lisa; Srimani, Dipankar; Chemical communications (Cambridge, England) 60 (2024) 4056–4059; doi:10.1039/d4cc00864b

data_7132827
_publ_section_title
;
 Experimental and theoretical insights for designing Zn<sup>2+</sup>
 complexes to trigger chemo-selective hetero-coupling of alcohols.
;
_journal_issue                   30
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4056
_journal_page_last               4059
_journal_paper_doi               10.1039/d4cc00864b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C15 H19 Br2 N3 O S Zn'
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_audit_update_record
;
2024-01-24 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_theta_min         2.125
_exptl_absorpt_coefficient_mu    5.491
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       Block
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_refine_diff_density_min         -0.781
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.6981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2872
_reflns_number_total             3412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00864b2.cif
_cod_data_source_block           ASDSZN_DS_0m_a
_cod_depositor_comments
'Adding full bibliography for 7132825--7132828.cif.'
_cod_database_code               7132827
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              10520
_shelx_hkl_checksum              84874