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_4320816
_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            'C24 H16 Cu8 O56'
_chemical_formula_weight         1708.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 115.93(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.100(4)
_cell_length_b                   21.088(4)
_cell_length_c                   14.007(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5605(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.487
_diffrn_measured_fraction_theta_max 0.487
_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  0.0097
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8450
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    3.108
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3360
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       0.00029(5)
_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   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         8147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+11.7203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                6302
_reflns_number_total             8147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9908165_2.cif
_cod_data_source_block           publi_COMPOUND(2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+11.7203P] 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^)+(0.0602P)^2^+11.7203P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5605.1(17)
_cod_original_formula_sum        'C24 H16 O56 Cu8'
_cod_database_code               4320816