Unusual Conformation of a Dinuclear Paddle Wheel Copper(II) Complex. Synthesis, Structural Characterization and EPR Studies
Verónica Paredes-García; Ricardo C. Santana; Rosa Madrid; Andrés Vega; Evgenia Spodine; Diego Venegas-Yazigi; Inorganic Chemistry 52 (2013) 8369–8377; doi:10.1021/ic3027804

data_4335520
_publ_section_title
;
 Unusual Conformation of a Dinuclear Paddle Wheel Copper(II) Complex.
 Synthesis, Structural Characterization and EPR Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8369
_journal_page_last               8377
_journal_paper_doi               10.1021/ic3027804
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C12 H22 Cu2 N2 O10'
_chemical_formula_sum            'C12 H22 Cu2 N2 O10'
_chemical_formula_weight         481.42
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 119.874(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4663(19)
_cell_length_b                   9.6665(12)
_cell_length_c                   14.6754(18)
_cell_measurement_reflns_used    4730
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.037
_cell_measurement_theta_min      2.596
_cell_volume                     1902.5(4)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics
'SHELXTL-NT (Bruker, 1999), ORTEP-III (Farrugia 1997)'
_computing_publication_material  'SHELXTL-NT (Bruker, 1999)'
_computing_structure_refinement  'SHELXTL-NT (Bruker, 1999)'
_computing_structure_solution    'SHELXTL-NT (Bruker, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5677
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    2.287
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       block
_exptl_crystal_F_000             984.0
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+13.1233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                1578
_reflns_number_total             1676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3027804_si_002.cif
_cod_data_source_block
bis-N-acetamide-tetrakis-mu2-O,O'-acetate-dicopperII
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C12 H22 Cu2 N2 O10 '
_cod_database_code               4335520