Ferromagnetic heterotrinuclear Cu-Ni complexes of a compartmental chiral Schiff base.
Fondo, Matilde; Ocampo, Noelia; García-Deibe, Ana M; García-Santos, Isabel; Sanmartín, Jesús; Mota, Antonio J.; Pérez-Lustres, J Luis; Dalton transactions (Cambridge, England : 2003) 40 (2011) 11770–11780; doi:10.1039/c1dt10897b

data_7017270
_publ_section_title
;
 Ferromagnetic heterotrinuclear Cu-Ni complexes of a compartmental chiral
 Schiff base.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11770
_journal_page_last               11780
_journal_paper_doi               10.1039/c1dt10897b
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
;
'C42 H38 Br4 Cl4 Cu N6 Ni2 O8, 2.5(C H4 O), 0.25 O'
;
_chemical_formula_sum            'C44.5 H48 Br4 Cl4 Cu N6 Ni2 O10.75'
_chemical_formula_weight         1481.29
_chemical_name_systematic
;
?
;
_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                72.997(4)
_cell_angle_beta                 88.993(4)
_cell_angle_gamma                67.063(4)
_cell_formula_units_Z            2
_cell_length_a                   13.0857(9)
_cell_length_b                   13.6167(10)
_cell_length_c                   17.0194(12)
_cell_measurement_reflns_used    1817
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.2665
_cell_measurement_theta_min      2.416
_cell_volume                     2654.7(3)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-2004 (Burla, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            57665
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    4.373
_exptl_absorpt_correction_T_max  0.8772
_exptl_absorpt_correction_T_min  0.6817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SABADS (Bruker, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         9652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+3.7503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                6311
_reflns_number_total             9650
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt10897b.txt
_cod_data_source_block           1.0.25H2O.2.5MeOH
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C44.50 H48 Br4 Cl4 Cu N6 Ni2 O10.75'
_cod_database_code               7017270