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_4340196
_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_moiety         'C16 H14 Cu N2 O4, C3 H7 N O'
_chemical_formula_sum            'C19 H21 Cu N3 O5'
_chemical_formula_weight         434.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.112(2)
_cell_length_b                   15.2050(18)
_cell_length_c                   18.5276(19)
_cell_measurement_reflns_used    234
_cell_measurement_temperature    146(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     3693.8(8)
_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      146(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            77440
_diffrn_reflns_theta_full        35.20
_diffrn_reflns_theta_max         35.20
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  600
_diffrn_standards_number         762
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   'numerical, SHELXTL (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00138(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         7866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0466
_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^)+(0.035P)^2^+3.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                5598
_reflns_number_total             7866
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic051016zsi20050622_041138.cif
_cod_data_source_block           margraf5,_3Cu
_cod_original_cell_volume        3693.9(8)
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               4340196