Structure and luminescence of a 2-dimensional 2,3-pyridinedicarboxylate coordination polymer constructed from lanthanide(III) dimers
Amanda L. Ramireza; Karah E. Knopeb; Tanya T. Kelleya; Natalie E. Greiga; Jeffrey D. Einkaufa; Daniel T. de Lill; Inorganica Chimica Acta 392 (2012) 46–51; doi:10.1016/j.ica.2012.05.039

data_1512447
_publ_section_title
;
 Structure and luminescence of a 2-dimensional 2,3-pyridinedicarboxylate
 coordination polymer constructed from lanthanide(III) dimers
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              46
_journal_page_last               51
_journal_paper_doi               10.1016/j.ica.2012.05.039
_journal_volume                  392
_journal_year                    2012
_chemical_formula_sum            'C14 H9 N2 O9 Tb'
_chemical_formula_weight         508.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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                 98.018(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.856(8)
_cell_length_b                   16.588(10)
_cell_length_c                   6.988(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1475.7(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_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  0.1738
_diffrn_reflns_av_sigmaI/netI    0.1267
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            16278
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         3.99
_exptl_absorpt_coefficient_mu    4.851
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_refine_diff_density_max         4.107
_refine_diff_density_min         -3.874
_refine_diff_density_rms         0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3048
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0718
_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^)+(0.1140P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1988
_reflns_number_gt                2047
_reflns_number_total             3048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-46-51-5.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1475.8(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1512447