Redox-enabled cooperative catalysis by activating secondary alcohols using low-valent Zn complexes.
Samanta, Arup; Chaubey, Amit; Pal, Debjyoti; Majhi, Krishna; Srimani, Dipankar; Chemical communications (Cambridge, England) 60 (2024) 10398–10401; doi:10.1039/d4cc03407d

data_7133609
_publ_section_title
;
 Redox-enabled cooperative catalysis by activating secondary alcohols
 using low-valent Zn complexes.
;
_journal_issue                   75
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10398
_journal_page_last               10401
_journal_paper_doi               10.1039/d4cc03407d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C15 H17 Br2 N3 S Zn'
_chemical_formula_weight         496.56
_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-2018/3
_audit_update_record
;
2024-05-23 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.335(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5800(18)
_cell_length_b                   12.603(3)
_cell_length_c                   19.172(5)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      23.19
_cell_measurement_theta_min      2.67
_cell_volume                     1830.0(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48694
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.934
_exptl_absorpt_coefficient_mu    5.821
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3209
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0424
_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^+0.8146P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2220
_reflns_number_total             3209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03407d2.cif
_cod_data_source_block           AS-Zn-Me_a
_cod_depositor_comments
;
Adding full bibliography for 7133608--7133611.cif.

2025-03-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H68 Br8 N12 S4 Zn4'
_cod_original_formula_weight         1986.26
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1830.1(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7133609
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              1836
_shelx_hkl_checksum              23908