Cation effect on the crystal structure of polynuclear complexes with 2,2'-oxydiacetate as bridging ligand
Julia Torres; Javier Gonzalez-Platas; Joaquin Sanchiz; Jorge Castiglioni; Sixto Dominguez; Carlos Kremer; Inorganica Chimica Acta 393 (2012) 196–202; doi:

data_1512719
_publ_section_title
;
 Cation effect on the crystal structure of polynuclear complexes with
 2,2'-oxydiacetate as bridging ligand
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              196
_journal_page_last               202
_journal_volume                  393
_journal_year                    2012
_chemical_formula_moiety         '2(C12 H12 Ca Eu O15), Ca H12 O6, 3(H2 O)'
_chemical_formula_sum            'C24 H42 Ca3 Eu2 O39'
_chemical_formula_weight         1378.74
_chemical_name_systematic
;
Hexaaquacalcium bis(\m~3~-oxydiacetato)calciumeuropiumate trihydrate 
;
_space_group_crystal_system      cubic
_space_group_IT_number           228
_space_group_name_H-M_alt        'F d -3 c'
_symmetry_space_group_name_Hall  '-F 4ud 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.7069(5)
_cell_length_b                   26.7069(5)
_cell_length_c                   26.7069(5)
_cell_measurement_temperature    293(2)
_cell_volume                     19048.9(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution
'Sir2011 (Burla et al., J. Appl. Cryst. 45, 2012)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
  1 omega  -14.00   93.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       15.0334   38.0000  -30.0000 107

  2 omega  -48.00   19.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       15.0334  -45.0000  142.0000 67
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0072218000
_diffrn_orient_matrix_UB_12      -0.0119708000
_diffrn_orient_matrix_UB_13      -0.0225850000
_diffrn_orient_matrix_UB_21      0.0247816000
_diffrn_orient_matrix_UB_22      0.0090369000
_diffrn_orient_matrix_UB_23      0.0031396000
_diffrn_orient_matrix_UB_31      0.0062733000
_diffrn_orient_matrix_UB_32      -0.0219153000
_diffrn_orient_matrix_UB_33      0.0136107000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16904
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.044
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             10944
_exptl_crystal_size_max          0.3372
_exptl_crystal_size_mid          0.2879
_exptl_crystal_size_min          0.1859
_refine_diff_density_max         0.562
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+485.9618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                671
_reflns_number_total             1072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-196-202-3.cif
_cod_data_source_block           EuCaODA
_cod_database_code               1512719