Zn/Cu Complexes Constructed through Selective in Situ Br−Cl Exchange: Synthesis, Structures, Properties, and DFT Insights into the Cu-Catalyzed Mechanism
Si, Chang-Dai; Zhang, Jianbin; Pan, Feng-Feng; Wang, Peng; Liao, Tian-Lu; Zheng, Wan-He; Yuan, Kun; Liu, Jia-Cheng; CrystEngComm  (2022) –; doi:10.1039/D2CE00128D

data_7244619
_publ_section_title
;
 Zn/Cu Complexes Constructed through Selective in Situ Br&#x2212;Cl
 Exchange: Synthesis, Structures, Properties, and DFT Insights into the
 Cu-Catalyzed Mechanism
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00128D
_journal_year                    2022
_chemical_formula_sum            'C60 H44 Br2 N6 O20 Zn4'
_chemical_formula_weight         1590.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-22 deposited with the CCDC.	2022-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                86.973(3)
_cell_angle_beta                 89.332(4)
_cell_angle_gamma                80.888(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4588(4)
_cell_length_b                   11.5667(3)
_cell_length_c                   24.5591(13)
_cell_measurement_reflns_used    5346
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4750
_cell_measurement_theta_min      2.5380
_cell_volume                     2929.4(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.1099
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25002
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.508
_diffrn_reflns_theta_min         1.972
_exptl_absorpt_coefficient_mu    3.067
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_description       lump
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.163
_refine_diff_density_min         -2.934
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         13741
_refine_ls_number_restraints     1267
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0709
_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^)+(0.0786P)^2^+18.3807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9641
_reflns_number_total             13741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00128d2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7244619
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.691
_shelx_estimated_absorpt_t_max   0.729
_shelx_res_checksum              9929