A phase transition in the novel three-dimensional compound [Eu2(mal)3(H2O)6] (H2mal = malonic acid)
María Hernández-Molina; Pablo Lorenzo-Luis; Catalina Ruiz-Pérez; Trinidad López; Inocencio R. Martín; Kirsty M. Anderson; A. Guy Orpen; Eduardo H. Bocanegra; Francesc Lloret; Miguel Julve; J. Chem. Soc., Dalton Trans.  (2002) 3462–3470; doi:10.1039/b202649j

data_7011669
_publ_section_title
;
 A phase transition in the novel three-dimensional compound
 [Eu2(mal)3(H2O)6] (H2mal = malonic acid)
;
_journal_issue                   18
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3462
_journal_page_last               3470
_journal_paper_doi               10.1039/b202649j
_journal_year                    2002
_chemical_formula_sum            'C9 H18 Eu2 O18'
_chemical_formula_weight         718.15
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 93.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.094(6)
_cell_length_b                   12.246(4)
_cell_length_c                   13.581(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1842.5(14)
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0041
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1681
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    6.838
_exptl_crystal_density_diffrn    2.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_refine_diff_density_max         1.220
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.00176(18)
_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   1.361
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.361
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+30.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                1624
_reflns_number_total             1625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202649j.txt
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               7011669