A unique two-dimensional coordination network of 1-benzofuran-2,3-dicarboxylate with lanthanum(III) obtained by solvothermal synthesis
Koner, Rajesh; Goldberg, Israel; Acta Crystallographica Section C 65 (2009) m149–m151; doi:10.1107/S0108270109007161

data_2017064
_publ_section_title
;
 A unique two-dimensional coordination network of
 1-benzofuran-2,3-dicarboxylate with lanthanum(III) obtained by
 solvothermal synthesis
;
_journal_coeditor_code           SK3297
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m149
_journal_page_last               m151
_journal_paper_doi               10.1107/S0108270109007161
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[La2 (C10 H4 O5)3 (H2 O)4]'
_chemical_formula_moiety         'C30 H20 La2 O19'
_chemical_formula_sum            'C30 H20 La2 O19'
_chemical_formula_weight         962.28
_chemical_name_systematic
;
poly[bis[diaqualanthanum(III)]tris(\m-1-benzofuran-2,3-dicarboxylato)]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.3835(9)
_cell_angle_beta                 81.1791(9)
_cell_angle_gamma                84.8788(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1011(2)
_cell_length_b                   13.1771(2)
_cell_length_c                   13.7172(3)
_cell_measurement_reflns_used    5262
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      1.41
_cell_volume                     1499.76(5)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1\% \f and \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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16461
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.904
_exptl_absorpt_correction_T_max  0.7600
_exptl_absorpt_correction_T_min  0.4297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.681
_refine_diff_density_min         -1.671
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0409
_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^)+(0.051P)^2^+2.8316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                5523
_reflns_number_total             7169
_reflns_threshold_expression     I>2\s(I)
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_cod_data_source_block           I
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_cod_database_fobs_code          2017064