Copper(II) complexes of a furan-containing aroylhydrazonic ligand: syntheses, structural studies, solution chemistry and interaction with HSA.
Moura, Fagner da Silva; Sobrinho, Ygor S.; Stellet, Carolina; Serna, Jilder D. P.; Ligiero, Carolina B. P.; Yoguim, Maurício I; Cukierman, Daphne S.; Diniz, Renata; Alves, Odivaldo C.; Morgon, Nelson H.; de Souza, Aguinaldo R.; Rey, Nicolás A; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt02597g

data_7714394
_publ_section_title
;
 Copper(II) complexes of a furan-containing aroylhydrazonic ligand:
 syntheses, structural studies, solution chemistry and interaction with
 HSA.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt02597g
_journal_year                    2023
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C13 H11 Cl Cu N2 O3, H2 O'
_chemical_formula_sum            'C13 H13 Cl Cu N2 O4'
_chemical_formula_weight         360.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2023-07-14 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.109(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6740(4)
_cell_length_b                   6.9206(2)
_cell_length_c                   16.1553(5)
_cell_measurement_reflns_used    14205
_cell_measurement_temperature    299.4(3)
_cell_measurement_theta_max      30.7340
_cell_measurement_theta_min      2.5140
_cell_volume                     1416.74(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-201n (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-201n (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31799
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         31.05
_diffrn_reflns_theta_min         2.52
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0390P)^2^+0.5984P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                2953
_reflns_number_total             4009
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d3dt02597g2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7714394
_oxdiff_exptl_absorpt_empirical_full_min 0.794
_oxdiff_exptl_absorpt_empirical_full_max 1.467
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              11626