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_7244618
_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            'C15 H7 Cl Cu2 O9'
_chemical_formula_weight         493.74
_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   geom
_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                69.6840(10)
_cell_angle_beta                 87.1130(10)
_cell_angle_gamma                76.2100(10)
_cell_formula_units_Z            2
_cell_length_a                   8.04580(10)
_cell_length_b                   10.7531(2)
_cell_length_c                   11.7107(2)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.93
_cell_volume                     922.18(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0400
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24203
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.608
_exptl_absorpt_coefficient_mu    2.496
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       LUMP
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3255
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      13.334
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+0.5028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2880
_reflns_number_total             3255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00128d2.cif
_cod_data_source_block           shelx
_cod_database_code               7244618
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.635
_shelx_estimated_absorpt_t_max   0.706
_shelx_res_checksum              34908
_platon_squeeze_void_probe_radius 1.20