Poly[diaquatris(μ~4~-benzene-1,3-dicarboxylato)diterbium(III)]
Rong-Hua, Zeng; Acta Crystallographica Section E 63 (2007) m3110–m3110; doi:10.1107/S1600536807057765

data_2216856
_publ_section_title
;
 Poly[diaquatris(\m~4~-benzene-1,3-dicarboxylato)diterbium(III)]
;
_journal_coeditor_code           ZL2078
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3110
_journal_page_last               m3110
_journal_paper_doi               10.1107/S1600536807057765
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Tb2 (C8 H4 O4)3 (H2 O)2]'
_chemical_formula_moiety         'C24 H16 O14 Tb2'
_chemical_formula_sum            'C24 H16 O14 Tb2'
_chemical_formula_weight         846.21
_chemical_name_systematic
;
Poly[diaquatris(m~4~-benzene-1,3-dicarboxylato)diterbium(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                 103.9440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2647(3)
_cell_length_b                   14.3741(3)
_cell_length_c                   13.5323(3)
_cell_measurement_reflns_used    4289
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.66
_cell_volume                     2504.14(10)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX-II (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL-XP (Bruker, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II area-detector diffractometer'
_diffrn_measurement_method       '\f and \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  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35926
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.677
_exptl_absorpt_correction_T_max  0.538
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.211
_refine_diff_density_min         -1.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5182
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0343
_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^+8.8675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                3834
_reflns_number_total             5182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zl2078.cif
_cod_data_source_block           I
_cod_original_cell_volume        2504.14(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216856
_cod_database_fobs_code          2216856