Mono-, di-, and oligonuclear complexes of Cu(II) ions and p-hydroquinone ligands: syntheses, electrochemical properties, and magnetic behavior.
Margraf, Günter; Kretz, Tonia; Fabrizi de Biani, Fabrizia; 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_4340197
_publ_section_title
;
 Mono-, di-, and oligonuclear complexes of Cu(II) ions and p-hydroquinone
 ligands: 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_sum            'C42 H70 Cu N2 O4 Si2'
_chemical_formula_weight         786.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.510(6)
_cell_angle_beta                 102.452(7)
_cell_angle_gamma                113.463(6)
_cell_formula_units_Z            2
_cell_length_a                   13.6104(16)
_cell_length_b                   13.9565(16)
_cell_length_c                   14.5464(18)
_cell_measurement_reflns_used    257
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     2161.7(5)
_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-96 (Sheldrick, 1996)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.863
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19114
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  600
_diffrn_standards_number         363
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   'numerical, SHELXTL (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL-97
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0602
_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^)+(0.03P)^2^+4.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                6668
_reflns_number_total             9158
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic051016zsi20050622_041118.cif
_cod_data_source_block           margraf3,_2SiCu
_cod_original_cell_volume        2161.7(4)
_cod_database_code               4340197