Poly[[aquatris(μ~4~-benzene-1,2-dicarboxylato)dilanthanum(III)] hemihydrate]
Lush, Shie Fu; Shen, Fwu Ming; Acta Crystallographica Section E 67 (2011) m1370–m1371; doi:10.1107/S1600536811036282

data_2232105
_publ_section_title
;
 Poly[[aquatris(\m~4~-benzene-1,2-dicarboxylato)dilanthanum(III)]
 hemihydrate]
;
_journal_coeditor_code           XU5316
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1370
_journal_page_last               m1371
_journal_paper_doi               10.1107/S1600536811036282
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[La2 (C8 H4 O4)3 (H2 O)], 0.5H2 O'
_chemical_formula_moiety         '2(C24 H14 La2 O13), H2 O'
_chemical_formula_sum            'C48 H30 La4 O27'
_chemical_formula_weight         1594.36
_chemical_name_systematic
;
Poly[[aquatris(\m~4~-benzene-1,2-dicarboxylato)dilanthanum(III)] hemihydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                97.271(18)
_cell_angle_beta                 102.199(6)
_cell_angle_gamma                104.489(8)
_cell_formula_units_Z            1
_cell_length_a                   8.6269(19)
_cell_length_b                   10.5832(17)
_cell_length_c                   14.323(2)
_cell_measurement_reflns_used    4145
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     1215.1(4)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w/2\q
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8765
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    3.543
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.911
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4145
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+2.5018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                3430
_reflns_number_total             4145
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5316.cif
_cod_data_source_block           I
_cod_database_code               2232105
_cod_database_fobs_code          2232105