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_7132828
_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 H17 Br2 N3 O S Zn'
_chemical_formula_weight         512.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-01-24 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.398(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   13.475(2)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.63
_cell_volume                     1862.6(5)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47795
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.865
_exptl_absorpt_coefficient_mu    5.727
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3283
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0377P)^2^+7.7850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1133
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2565
_reflns_number_total             3283
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00864b2.cif
_cod_data_source_block           AS-DS-Zn-OMe_a
_cod_depositor_comments
'Adding full bibliography for 7132825--7132828.cif.'
_cod_original_cell_volume        1862.6(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7132828
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              12872
_shelx_hkl_checksum              28297