Metal-Metal Interactions in Trinuclear Copper(II) Complexes [Cu3(RCOO)4(H2TEA)2] and Binuclear [Cu2(RCOO)2(H2TEA)2]. Syntheses and Combined Structural, Magnetic, High-Field Electron Paramagnetic Resonance, and Theoretical Studies.
Ozarowski, Andrew; Calzado, Carmen J.; Sharma, Raj Pal; Kumar, Santosh; Jezierska, Julia; Angeli, Celestino; Spizzo, Federico; Ferretti, Valeria; Inorganic chemistry 54 (2015) 11916–11934; doi:10.1021/acs.inorgchem.5b02199

data_4346823
_publ_section_title
;
 Metal-Metal Interactions in Trinuclear Copper(II) Complexes
 [Cu3(RCOO)4(H2TEA)2] and Binuclear [Cu2(RCOO)2(H2TEA)2]. Syntheses and
 Combined Structural, Magnetic, High-Field Electron Paramagnetic
 Resonance, and Theoretical Studies.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11916
_journal_page_last               11934
_journal_paper_doi               10.1021/acs.inorgchem.5b02199
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C44 H56 Cu3 N2 O18, 2(C2 H3 N)'
_chemical_formula_sum            'C48 H62 Cu3 N4 O18'
_chemical_formula_weight         1173.64
_chemical_name_systematic
;
[Cu3(o-methoxy-carboxylato)4(H2-triethanolamine)2]. (acetonitrile)2 
;
_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_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.566(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6469(2)
_cell_length_b                   15.8467(3)
_cell_length_c                   14.0542(3)
_cell_measurement_reflns_used    19508
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.0
_cell_volume                     2588.89(9)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa CCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
;
 SHELXL-97 (Sheldrick, 1997); WINGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al.,1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19508
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.401
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         7547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+0.0685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                5642
_reflns_number_total             7547
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic5b02199_si_002.cif
_cod_data_source_block           CuTEA1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4346823