A polynuclear coordination glutarate of lanthanum(III) with an uncommon cage feature
Belkacem Benmerad; Acoura Guehria-Laïdoudi; Slimane Dahaoui; Claude Lecomte; Acta Crystallographica Section C 60 (2004) m119–m122; doi:10.1107/S0108270104000848

data_2013751
_publ_section_title
;
 A polynuclear coordination glutarate of lanthanum(III) with an
 uncommon cage feature
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m119
_journal_page_last               m122
_journal_paper_doi               10.1107/S0108270104000848
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[La2 (C5 H6 O4)3 (H2 O)3], 2H2 O'
_chemical_formula_moiety         'C15 H24 La2 O15 , H2 O, O'
_chemical_formula_sum            'C15 H26 La2 O17'
_chemical_formula_weight         756.18
_chemical_name_systematic        'tris(glutarato)dilanthanum(III) dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.75(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.438(2)
_cell_length_b                   13.869(2)
_cell_length_c                   15.635(5)
_cell_measurement_reflns_used    8008
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.50
_cell_measurement_theta_min      3.13
_cell_volume                     2334.3(12)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO--SMN
_computing_molecular_graphics    'ORTEPIII (Farrugia, 1997)'
_computing_publication_material  'enCIFer (CCDC, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54342
_diffrn_reflns_theta_full        32.92
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    3.691
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'DENZO--SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.078
_refine_diff_density_min         -1.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         8032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.1548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                5513
_reflns_number_total             8008
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            dn1038.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013751
_cod_database_fobs_code          2013751