The first coordination polymer of lanthanum(III) with a naphthalene-1,4,5,8-tetracarboxylic 1,8-anhydride derivative
Koner, Rajesh; Goldberg, Israel; Acta Crystallographica Section C 64 (2008) m264–m266; doi:10.1107/S0108270108017691

data_2016672
_publ_section_title
;
 The first coordination polymer of lanthanum(III) with a
 naphthalene-1,4,5,8-tetracarboxylic 1,8-anhydride derivative
;
_journal_coeditor_code           GD3220
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m264
_journal_page_last               m266
_journal_paper_doi               10.1107/S0108270108017691
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[La (C14 H4 O7) (H2 O)7] (C14 H6 O8)0.5, 2H2 O'
_chemical_formula_moiety
'C14 H18 La1 O14 + , 0.5(C14 H6 O8 2-) , 4(H2 O)'
_chemical_formula_sum            'C21 H25 La O20'
_chemical_formula_weight         736.32
_chemical_name_systematic
;
catena-poly[[[heptaaqualanthanum(III)]-\m-1,3-dioxo-2-oxa-1H,3H-phenalene-
6,7-dicarboxylato-\k^2^O^6^:O^7^]
hemi(4,8-dicarboxynaphthalene-1,5-dicarboxylate) dihydrate]
;
_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           SHELXL97
_cell_angle_alpha                91.3625(9)
_cell_angle_beta                 98.9233(12)
_cell_angle_gamma                94.5506(14)
_cell_formula_units_Z            2
_cell_length_a                   6.6222(2)
_cell_length_b                   9.4831(2)
_cell_length_c                   20.5543(7)
_cell_measurement_reflns_used    4123
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      1.00
_cell_volume                     1270.29(6)
_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>,  1994)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.962
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12656
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         1.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  0.8421
_exptl_absorpt_correction_T_min  0.6172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.335
_refine_diff_density_min         -1.266
_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     379
_refine_ls_number_reflns         5821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0101P)^2^+2.3943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0579
_reflns_number_gt                5404
_reflns_number_total             5821
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3220.cif
_cod_data_source_block           III
_cod_original_formula_sum        'C21 H25 La1 O20'
_cod_database_code               2016672
_cod_database_fobs_code          2016672