Poly[[tetra-μ~3~-acetato-hexa-μ~2~-acetatodiaqua-μ~2~-oxalato-tetralanthanum(III)] dihydrate]
Di, Wen-Jing; Lan, Shao-Min; Zhang, Qun; Liang, Yun-Xiao; Acta Crystallographica Section E 67 (2011) m1436–m1437; doi:10.1107/S1600536811038037

data_2232025
_publ_section_title
;
 Poly[[tetra-\m~3~-acetato-hexa-\m~2~-acetatodiaqua-\m~2~-oxalato-tetralanthanum(III)]
 dihydrate]
;
_journal_coeditor_code           QK2021
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1436
_journal_page_last               m1437
_journal_paper_doi               10.1107/S1600536811038037
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[La4 (C2 H3 O2)10 (C2 O4) (H2 O)2], 2H2 O'
_chemical_formula_moiety         '[La2 (C2 O4)0.5 (C2 H3 O2)5 (H2 O)], H2 O'
_chemical_formula_sum            'C11 H19 La2 O14'
_chemical_formula_weight         653.08
_chemical_name_systematic
;
Poly[[tetra-\m~3~-acetato-hexa-\m~2~-acetato-diaqua-\m~2~-oxalato-
tetralanthanum(III)] dihydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 103.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4139(19)
_cell_length_b                   13.310(3)
_cell_length_c                   16.087(3)
_cell_measurement_reflns_used    3432
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      3.01
_cell_volume                     1963.2(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg & Putz, 2008)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14917
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    4.359
_exptl_absorpt_correction_T_max  0.456
_exptl_absorpt_correction_T_min  0.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi,1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.396
_refine_ls_extinction_coef       0.00041(8)
_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   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0192
_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^)+(0.0140P)^2^+3.2282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0418
_reflns_number_gt                3185
_reflns_number_total             3432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            qk2021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232025
_cod_database_fobs_code          2232025