Synthesis, structure, photoluminescence and magnetic properties of new 3-D lanthanide-pyridine-2,4,6-tricarboxylate frameworks
Li, Cui-Jin; Peng, Meng-Xia; Leng, Ji-Dong; Yang, Ming-Mei; Lin, Zhuojia; Tong, Ming-Liang; CrystEngComm 10 (2008) 1645–; doi:10.1039/b811883n

data_7202420
_publ_section_title
;
 Synthesis, structure, photoluminescence and magnetic properties of new
 3-D lanthanide-pyridine-2,4,6-tricarboxylate frameworks
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1645
_journal_paper_doi               10.1039/b811883n
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C16 H13 N2 O16.5 Tb2'
_chemical_formula_weight         815.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.886(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.757(3)
_cell_length_b                   9.1657(13)
_cell_length_c                   22.457(3)
_cell_measurement_reflns_used    8050
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.91
_cell_volume                     4397.7(11)
_computing_cell_refinement       'SAINT-PLUS, Ver. 6.0, 1997'
_computing_data_collection       'SMART, 1998.'
_computing_data_reduction        'SAINT-PLUS, Ver. 6.0, 1997'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8050
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    6.470
_exptl_absorpt_correction_T_max  0.5390
_exptl_absorpt_correction_T_min  0.3666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             3080
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.085
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4165
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0245P)^2^+59.6405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                3775
_reflns_number_total             4165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811883n.txt
_cod_data_source_block           tbm
_cod_original_cell_volume        4397.6(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C16 H13 N2 O16.50 Tb2'
_cod_database_code               7202420