Poly[(μ~4~-benzene-1,3,5-tricarboxylato)bis(<i>N</i>,<i>N</i>-dimethylacetamide)terbium(III)]
Liu, Kun; Acta Crystallographica Section E 68 (2012) m415–; doi:10.1107/S1600536812010264

data_2234198
_publ_section_title
;
 Poly[(\m~4~-benzene-1,3,5-tricarboxylato)bis(<i>N</i>,<i>N</i>-dimethylacetamide)terbium(III)]
;
_journal_coeditor_code           GO2045
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m415
_journal_paper_doi               10.1107/S1600536812010264
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Tb (C9 H3 O6) (C4 H9 N O)2]'
_chemical_formula_moiety         'C17 H21 N2 O8 Tb'
_chemical_formula_sum            'C17 H21 N2 O8 Tb'
_chemical_formula_weight         540.28
_chemical_name_systematic
;
Poly[(\m~4~-benzene-1,3,5-tricarboxylato)bis(<i>N</i>,<i>N</i>-
dimethylacetamide)terbium(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.2540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8924(6)
_cell_length_b                   16.7740(9)
_cell_length_c                   10.9631(6)
_cell_measurement_reflns_used    2246
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.4025
_cell_measurement_theta_min      2.2557
_cell_volume                     1957.42(18)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10235
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    3.659
_exptl_absorpt_correction_T_max  0.3223
_exptl_absorpt_correction_T_min  0.2175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.521
_refine_diff_density_min         -0.788
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3433
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                2385
_reflns_number_total             3433
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            go2045.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234198
_cod_database_fobs_code          2234198