Ferromagnetic coupling in the malonato-bridged copper(II) chains [Cu(Im)2(mal)]n and [Cu(2-MeIm)2(mal)]n(H2mal=malonic acid, Im=imidazole and 2-MeIm=2-methylimidazole)
Joaquín Sanchiz; Yolanda Rodríguez-Martín; Catalina Ruiz-Pérez; Alfredo Mederos; Francesc Lloret; Miguel Julve; New J. Chem. 26 (2002) 1624–1628; doi:10.1039/b201849g

data_7050859
_publ_section_title
;
 Ferromagnetic coupling in the malonato-bridged copper(II) chains
 [Cu(Im)2(mal)]n and [Cu(2-MeIm)2(mal)]n(H2mal=malonic acid,
 Im=imidazole and 2-MeIm=2-methylimidazole)
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              1624
_journal_page_last               1628
_journal_paper_doi               10.1039/b201849g
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C9 H10 Cu N4 O4'
_chemical_formula_weight         301.75
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.791(2)
_cell_length_b                   7.634(2)
_cell_length_c                   19.364(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1139.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0110
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            3586
_diffrn_reflns_theta_full        29.96
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    1.930
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_refine_diff_density_max         0.855
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0069(14)
_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   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          1.820
_refine_ls_shift/su_mean         0.067
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+0.4775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                2491
_reflns_number_total             3308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201849g.txt
_cod_data_source_block           COMPOUND_1
_cod_database_code               7050859