Unprecedented {dz2-CuIIO4}⋯π-hole interactions: the case of a cocrystal of a Cu(ii) bis-β-diketonate complex with 1,4-diiodotetrafluoro-benzene
Blasi, Delia; Nicolai, Valentina; Gomila, Rosa M.; Mercandelli, Pierluigi; Frontera, Antonio; Carlucci, Lucia; Chemical Communications  (2022) –; doi:10.1039/D2CC03457C

data_7130478
_publ_section_title
;
 Unprecedented {dz2-CuIIO4}&#x22EF;\p-hole interactions: the case of a
 cocrystal of a Cu(ii) bis-\b-diketonate complex with
 1,4-diiodotetrafluoro-benzene
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03457C
_journal_year                    2022
_chemical_formula_moiety         'C23 H21 Cu N3 O4, C6 F4 I2'
_chemical_formula_sum            'C29 H21 Cu F4 I2 N3 O4'
_chemical_formula_weight         868.83
_chemical_name_systematic
bis(1-(4-pyridyl)butane-1,3-dionato)(pyridine)copper(II)1,4-diiodo-2,3,5,6-tetrafluorobenzene
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-06-15 deposited with the CCDC.	2022-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.3540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3975(12)
_cell_length_b                   13.8907(14)
_cell_length_c                   18.5409(19)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.208
_cell_measurement_theta_min      2.241
_cell_volume                     2877.9(5)
_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    SIR-2014
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
A full sphere of reciprocal space was scanned by 0.5\% \w steps,
collecting 4 sets of 360 frames each, at 10 s exposure, keeping the detector
at \q = 30\% and at 5.0 cm from the sample.
;
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42950
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         29.835
_diffrn_reflns_theta_min         1.822
_exptl_absorpt_coefficient_mu    2.972
_exptl_absorpt_correction_T_max  0.8190
_exptl_absorpt_correction_T_min  0.7010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         8257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0209P)^2^+4.2182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7450
_reflns_number_total             8257
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc03457c2.cif
_cod_data_source_block           1004
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7130478
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.819
_shelx_res_checksum              29447
_shelx_hkl_checksum              20320