Mono-, Di-, and Oligonuclear Complexes of CuIIIons andp-Hydroquinone Ligands: Syntheses, Electrochemical Properties, and Magnetic Behavior
Margraf, Günter; Kretz, Tonia; de Biani, Fabrizia Fabrizi; Laschi, Franco; Losi, Serena; Zanello, Piero; Bats, Jan W.; Wolf, Bernd; Remović-Langer, Katarina; Lang, Michael; Prokofiev, Andrei; Assmus, Wolf; Lerner, Hans-Wolfram; Wagner, Matthias; Inorganic Chemistry 45 (2006) 1277–1288; doi:10.1021/ic051016z

data_4331557
_publ_section_title
;
 Mono-, Di-, and Oligonuclear Complexes of CuIIIons andp-Hydroquinone
 Ligands:&#x00A0; Syntheses, Electrochemical Properties, and Magnetic
 Behavior
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1277
_journal_page_last               1288
_journal_paper_doi               10.1021/ic051016z
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C12 H8 Cu N4 O2, 2 (H2 O)'
_chemical_formula_sum            'C12 H12 Cu N4 O4'
_chemical_formula_weight         339.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.108(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3167(13)
_cell_length_b                   4.8505(7)
_cell_length_c                   15.561(2)
_cell_measurement_reflns_used    126
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     626.12(16)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  SIEMENS_SMART_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_av_sigmaI/netI    0.1853
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3065
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         2.62
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.768
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   'empirical, SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1285
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.1578
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                635
_reflns_number_total             1285
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic051016zsup7.cif
_cod_data_source_block           margraf15,[1Cu]n(H2O)2n
_cod_original_cell_volume        626.10(16)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4331557