A novel La^III^-based metal‒organic framework (MOF) with a new topology: poly[diaquabis(μ~5~-2,5-dioxopiperazine-1,4-diacetato)(μ~2~-oxalato)dilanthanum(III)]
Chen, Wen-Xian; Liu, Qiu-Ping; Zhuang, Gui-Lin; Zhou, Sheng-Jun; Acta Crystallographica Section C 69 (2013) 5–7; doi:10.1107/S0108270112048184

data_2018743
_publ_section_title
;
 A novel La^III^-based metal--organic framework (MOF) with a new topology:
 poly[diaquabis(\m~5~-2,5-dioxopiperazine-1,4-diacetato)(\m~2~-oxalato)dilanthanum(III)]
;
_journal_coeditor_code           FG3274
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              5
_journal_page_last               7
_journal_paper_doi               10.1107/S0108270112048184
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[La (C8 H8 N2 O6) (C2 O4)0.5 (H2 O)]'
_chemical_formula_moiety         'C9 H10 La N2 O9'
_chemical_formula_sum            'C9 H10 La N2 O9'
_chemical_formula_weight         429.10
_chemical_name_systematic
;
poly[diaquabis(\m~5~-2,5-dioxopiperazine-1,4-diacetato)(\m~2~-
oxalato)dilanthanum(III)]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.022(3)
_cell_length_b                   4.9269(10)
_cell_length_c                   19.420(4)
_cell_measurement_reflns_used    2856
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.45
_cell_volume                     1244.7(5)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9542
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         12231
_exptl_absorpt_coefficient_mu    3.484
_exptl_absorpt_correction_T_max  0.8451
_exptl_absorpt_correction_T_min  0.4213
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Alcock, 1970)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.916
_refine_diff_density_min         -1.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0204
_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^)+(0.0313P)^2^+0.6462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                2228
_reflns_number_total             2305
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3274.cif
_cod_data_source_block           I
_cod_original_cell_volume        1244.7(4)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2018743
_cod_database_fobs_code          2018743