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_1512721
_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 Lu O15), Ca H12 O6, 3(H2 O)'
_chemical_formula_sum            'C24 H42 Ca3 Lu2 O39'
_chemical_formula_weight         1424.76
_chemical_name_systematic
;
Hexaaquacalcium bis(\m~3~-oxydiacetato)calciumlutetiumate 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                   26.3397(4)
_cell_length_b                   26.3397(4)
_cell_length_c                   26.3397(4)
_cell_measurement_reflns_used    3112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8926
_cell_measurement_theta_min      3.3530
_cell_volume                     18274.0(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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      566(2)
_diffrn_detector_area_resol_mean 10.5953
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega   10.00   86.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 76

  2 omega  -38.00  -10.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 28

  3 omega    9.00   38.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -120.0000 29

  4 omega   69.00  138.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       54.9715  165.0000  -89.0000 69

  5 omega  100.00  125.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       54.9715  143.0000 -162.0000 25

  6 omega   66.00  143.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       54.9715   38.0000  -30.0000 77

  7 omega   17.00   57.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       54.9715   38.0000  -30.0000 40

  8 omega   71.00  150.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.9429  178.0000 -180.0000 79

  9 omega   25.00   92.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.9429  -25.0000 -180.0000 67

 10 omega  119.00  160.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.9429  111.0000 -180.0000 41

 11 omega  138.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.9429  111.0000  -60.0000 38

 12 omega   34.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      109.9429  -25.0000  120.0000 53
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0081284000
_diffrn_orient_matrix_UB_12      -0.0567100000
_diffrn_orient_matrix_UB_13      -0.0111719000
_diffrn_orient_matrix_UB_21      -0.0465367000
_diffrn_orient_matrix_UB_22      -0.0131466000
_diffrn_orient_matrix_UB_23      0.0330485000
_diffrn_orient_matrix_UB_31      -0.0345871000
_diffrn_orient_matrix_UB_32      0.0043493000
_diffrn_orient_matrix_UB_33      -0.0470094000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0067
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9369
_diffrn_reflns_theta_full        66.97
_diffrn_reflns_theta_max         71.03
_diffrn_reflns_theta_min         4.75
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.078
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             11200
_exptl_crystal_size_max          0.1186
_exptl_crystal_size_mid          0.1082
_exptl_crystal_size_min          0.0768
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.233
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0431P)^2^+190.0887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                628
_reflns_number_total             749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-196-202-5.cif
_cod_data_source_block           LuCaODA
_cod_original_cell_volume        18273.9(5)
_cod_database_code               1512721