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_7050860
_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            'C11 H14 Cu N4 O4'
_chemical_formula_weight         329.80
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.036(2)
_cell_length_b                   8.230(2)
_cell_length_c                   22.932(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1327.9(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0027
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2277
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    1.664
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+1.4324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                1810
_reflns_number_total             2230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201849g.txt
_cod_data_source_block           COMPOUND_2
_cod_database_code               7050860