Proton NMR Spectroscopy and Magnetic Properties of a Solution-Stable Dicopper(II) Complex Bearing a Single μ-Hydroxo Bridge
Koval, Iryna A.; van der Schilden, Karlijn; Schuitema, Anna Maria; Gamez, Patrick; Belle, Catherine; Pierre, Jean-Louis; Lüken, Matthias; Krebs, Bernt; Roubeau, Olivier; Reedijk, Jan; Inorganic Chemistry 44 (2005) 4372–4382; doi:10.1021/ic0501770

data_4331502
_publ_section_title
;
 Proton NMR Spectroscopy and Magnetic Properties of a Solution-Stable
 Dicopper(II) Complex Bearing a Single \m-Hydroxo Bridge
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4372
_journal_page_last               4382
_journal_paper_doi               10.1021/ic0501770
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C32 H37 Cl3 Cu2 N12 O14'
_chemical_formula_weight         1047.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_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                 117.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.826(4)
_cell_length_b                   12.189(2)
_cell_length_c                   17.687(4)
_cell_measurement_temperature    153(2)
_cell_volume                     4174.9(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21343
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.291
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2136
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                2839
_reflns_number_total             5187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0501770sup1.cif
_cod_data_source_block           c2c
_cod_original_cell_volume        4174.9(14)
_cod_database_code               4331502