Ferromagnetism in Malonato-Bridged Copper(II) Complexes. Synthesis, Crystal Structures, and Magnetic Properties of {[Cu(H2O)3][Cu(mal)2(H2O)]}n and {[Cu(H2O)4]2[Cu(mal)2(H2O)]}[Cu(mal)2(H2O)2]{[Cu(H2O)4][Cu(mal)2(H2O)2]} (H2mal = malonic Acid)
Catalina Ruiz-Pérez; Joaquín Sanchiz; María Hernández Molina; Francesc Lloret; Miguel Julve; Inorganic Chemistry 39 (2000) 1363–1370; doi:10.1021/ic9908165

data_4320815
_publ_section_title
;
 Ferromagnetism in Malonato-Bridged Copper(II) Complexes. Synthesis,
 Crystal Structures, and Magnetic Properties of
 {[Cu(H2O)3][Cu(mal)2(H2O)]}n and
 {[Cu(H2O)4]2[Cu(mal)2(H2O)]}[Cu(mal)2(H2O)2]{[Cu(H2O)4][Cu(mal)2(H2O)2]}
 (H2mal = malonic Acid)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1363
_journal_page_last               1370
_journal_paper_doi               10.1021/ic9908165
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C6 H4 Cu2 O12'
_chemical_formula_weight         403.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_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            8
_cell_length_a                   10.3387(13)
_cell_length_b                   13.222(2)
_cell_length_c                   17.394(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2377.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.895
_diffrn_measured_fraction_theta_max 0.895
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3519
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    3.643
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.0015(3)
_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   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.211
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+4.4143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                2765
_reflns_number_total             3462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9908165_1.cif
_cod_data_source_block           publi_COMPOUND(1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+4.4143P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+4.4143P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C6 H4 O12 Cu2'
_cod_database_code               4320815