Tuning the coordination properties of chiral pseudopeptide bis(2-picolyl)amine and iminodiacetamide ligands in Zn(ii) and Cu(ii) complexes
Pantalon Juraj, Natalija; Tandarić, Tana; Tadić, Vanja; Perić, Berislav; Moreth, Dominik; Schatzschneider, Ulrich; Brozovic, Anamaria; Vianello, Robert; Kirin, Srećko I.; Dalton Transactions  (2022) –; doi:10.1039/D2DT02895F

data_7711590
_publ_section_title
;
 Tuning the coordination properties of chiral pseudopeptide
 bis(2-picolyl)amine and iminodiacetamide ligands in Zn(ii) and Cu(ii)
 complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02895F
_journal_year                    2022
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C24 H28 Cu F3 N4 O5 S +, C F3 O3 S -'
_chemical_formula_sum            'C25 H28 Cu F6 N4 O8 S2'
_chemical_formula_weight         754.17
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-09 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                109.288(2)
_cell_angle_beta                 95.2123(17)
_cell_angle_gamma                103.5763(19)
_cell_formula_units_Z            1
_cell_length_a                   8.61725(19)
_cell_length_b                   9.0624(2)
_cell_length_c                   11.6675(3)
_cell_measurement_reflns_used    7268
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.9840
_cell_measurement_theta_min      4.0850
_cell_volume                     821.78(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2015 (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9619
_diffrn_reflns_point_group_measured_fraction_full 0.680
_diffrn_reflns_point_group_measured_fraction_max 0.622
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.562
_diffrn_reflns_theta_min         4.084
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.895
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.54a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       needle
_exptl_crystal_F_000             385
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.931
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.06(3)
_refine_ls_extinction_coef       0.0057(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         4439
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1166P)^2^+0.0757P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1472
_reflns_Friedel_coverage         0.332
_reflns_Friedel_fraction_full    0.362
_reflns_Friedel_fraction_max     0.310
_reflns_number_gt                4284
_reflns_number_total             4439
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02895f3.cif
_cod_data_source_block           b2ACu-t
_cod_original_cell_volume        821.78(3)
_cod_database_code               7711590
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              56824
_shelx_hkl_checksum              83129