Synthesis, crystal structure, magnetic behaviour and thermal stability of a paddle-wheel copper(II) complex bearing equatorial 3,4-diethoxybenzoate ligands.
Bermúdez, Mariano Marziali; Muller, Federico G.; Baggio, Ricardo; Cukiernik, Fabio D.; Acta crystallographica. Section C, Structural chemistry 80 (2024) –; doi:10.1107/S2053229624008465

data_2312621
_publ_section_title
;
 Synthesis, crystal structure, magnetic behaviour and thermal stability of
 a paddle-wheel copper(II) complex bearing equatorial 3,4-diethoxybenzoate
 ligands.
;
_journal_coeditor_code           ZO3055
_journal_issue                   10
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229624008465
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cu2 (C11 H13 O4)4 (C2 H6 O1)2]'
_chemical_formula_moiety         'C48 H64 Cu2 O18'
_chemical_formula_sum            'C48 H64 Cu2 O18'
_chemical_formula_weight         1056.07
_chemical_name_systematic
Tetrakis(\m-3,4-diethoxybenzoato-\k^2^<i>O</i>:<i>O</i>')bis[(ethanol-\k<i>O</i>)copper(II)]
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 81.967(5)
_cell_angle_gamma                86.064(6)
_cell_formula_units_Z            3
_cell_length_a                   13.3799(8)
_cell_length_b                   13.7269(12)
_cell_length_c                   21.7569(13)
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_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.5440
_cell_measurement_theta_min      3.9770
_cell_volume                     3922.9(5)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2009)
;
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;
CrysAlis PRO (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
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;
SHELXL2019 (Sheldrick, 2015b)
;
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;
SHELXL2019 (Sheldrick, 2015b)
;
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;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 16.1158
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Gemini diffractometer with an Eos detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         3.602
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;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            'deep green'
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_exptl_crystal_description       prism
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_exptl_crystal_size_min          0.10
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_refine_ls_number_reflns         16783
_refine_ls_number_restraints     1407
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0655
_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^)+(0.0799P)^2^+3.0534P] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1891
_reflns_number_gt                10854
_reflns_number_total             16783
_reflns_threshold_expression     'I > 2\s(I)'
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