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_7132826
_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            'C14 H17 Br2 N3 S Zn'
_chemical_formula_weight         484.55
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_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                75.796(2)
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_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.74
_cell_volume                     892.99(8)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_reflns_theta_full        25.000
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_diffrn_reflns_theta_min         1.964
_exptl_absorpt_coefficient_mu    5.963
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       Block
_exptl_crystal_F_000             476
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0053(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3126
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0344P)^2^+1.6222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0877
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2831
_reflns_number_total             3126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc00864b2.cif
_cod_data_source_block           AS_Z_4_0m_a
_cod_depositor_comments
'Adding full bibliography for 7132825--7132828.cif.'
_cod_database_code               7132826
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              2755
_shelx_hkl_checksum              88865