Coexistence of Intramolecular Ligand-Mediated and Through Hydrogen-Bond Magnetic Interactions in a Chain of Dicopper(II) Units
José Sánchez Costa; Nuno A. G. Bandeira; Boris Le Guennic; Vincent Robert; Patrick Gamez; Guillaume Chastanet; Luis Ortiz-Frade; Laura Gasque; Inorganic Chemistry 50 (2011) 5696–5705; doi:10.1021/ic200480d

data_4325419
_publ_contact_author_address
;
Facultad de Qu\'imica, Universidad nacional Aut\'onoma de M\'exico,
 M\'exico 04510, D.F. M\'exico
;
_publ_contact_author_email       gasquel@servidor.unam.mx
_publ_contact_author_name        'Gasque, Laura'
_publ_section_title
;
 Coexistence of Intramolecular Ligand-Mediated and Through Hydrogen-Bond
 Magnetic Interactions in a Chain of Dicopper(II) Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5696
_journal_page_last               5705
_journal_paper_doi               10.1021/ic200480d
_journal_volume                  50
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H32 Cu2 n12 O14'
_chemical_formula_sum            'C24 H32 Cu2 O14 n12'
_chemical_formula_weight         839.7
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2008-05-22T17:35:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.140(13)
_cell_angle_beta                 100.230(18)
_cell_angle_gamma                107.550(16)
_cell_formula_units_Z            1
_cell_length_a                   7.2780(19)
_cell_length_b                   9.6850(15)
_cell_length_c                   12.372(2)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.785
_cell_measurement_theta_min      10.625
_cell_measurement_wavelength     0.71073
_cell_volume                     806.2(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.1259
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5081
_diffrn_reflns_theta_full        29
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        9.7
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.73
_exptl_crystal_description       prism
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4152
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1514
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0926P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.154
_refine_ls_wR_factor_ref         0.1913
_reflns_number_gt                2275
_reflns_number_total             4152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200480d_si_002.cif
_cod_data_source_block           cu2dimp
_cod_original_formula_sum        'C24 H32 Cu2 n12 O14'
_cod_database_code               4325419