Touching the upper limit for ferromagnetic interactions in hetero-bridged dinuclear [Cu2II] complexes using a novel N5-dinucleating ligand bearing an endogenous monoatomic amido(R-NH-)-bridging group
Enrique Colacio; Jesus E. Perea-Buceta; Antonio J. Mota; Euan K. Brechin; Alessandro Prescimone; Mikko M. Hanninen; Petri Seppala; Reijo Sillanpaa; Chem.Commun. 48 (2012) 805–; doi:10.1039/c1cc16590a

data_7107202
_publ_section_title
;
 Touching the upper limit for ferromagnetic interactions in hetero-bridged
 dinuclear [Cu2II] complexes using a novel N5-dinucleating ligand bearing
 an endogenous monoatomic amido(R-NH-)-bridging group
;
_journal_name_full               Chem.Commun.
_journal_page_first              805
_journal_paper_doi               10.1039/c1cc16590a
_journal_volume                  48
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C25 H17 Cu2 N11 O1 S3, H2 O'
_chemical_formula_sum            'C25 H19 Cu2 N11 O2 S3'
_chemical_formula_weight         728.77
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-08-11T10:08:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                72.0390(10)
_cell_angle_beta                 87.5780(10)
_cell_angle_gamma                83.1160(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1051(2)
_cell_length_b                   11.3327(2)
_cell_length_c                   15.9497(3)
_cell_measurement_reflns_used    5639
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     1383.56(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16608
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.53
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.812
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5378
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+2.2390P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                4562
_reflns_number_total             5378
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1cc16590a.txt
_cod_data_source_block           cdr19-7
_cod_database_code               7107202