Poly[tris(ethylene-1,2-diammonium) bis[aqua(μ-sulfato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>'')(μ-sulfato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''')(sulfato-κ<i>O</i>)terbate(III)] tetrahydrate]
Xu, Zhi-Wei; Yang, Jun-Ying; Fu, Yun-Long; Ng, Seik Weng; Acta Crystallographica Section E 62 (2006) m1875–m1877; doi:10.1107/S1600536806027322

data_2209774
_publ_section_title
;Poly[tris(ethylene-1,2-diammonium)
 bis[aqua(\m-sulfato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>'')(\m-sulfato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>''')(sulfato-\k<i>O</i>)terbate(III)]
 tetrahydrate]
;
_journal_coeditor_code           BT2147
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1875
_journal_page_last               m1877
_journal_paper_doi               10.1107/S1600536806027322
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C2 H10 N2)3 [Tb (S O4)3 (H2 O)]2, 4H2 O'
_chemical_formula_moiety         '3C2 H10 N2 2+, 2H2 O13 S3 Tb 3-, 4H2 O'
_chemical_formula_sum            'C6 H42 N6 O30 S6 Tb2'
_chemical_formula_weight         1188.66
_chemical_name_systematic
;
Poly[[tris(ethylene-1,2-diammonium)
bis[aqua(\m-sulfato-\k^3^O,O':O'')(\m-sulfato-\k^4^O,O':O'',O''')(sulfato-
\kO)terbate(III)] tetrahydrate]
;
_space_group_IT_number           14
_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                 103.7330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5024(4)
_cell_length_b                   26.392(2)
_cell_length_c                   9.9070(7)
_cell_measurement_reflns_used    3109
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.3
_cell_volume                     1651.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       '\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  0.050
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13711
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.745
_exptl_absorpt_correction_T_max  0.8707
_exptl_absorpt_correction_T_min  0.5564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.11
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.040
_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^)+(0.0304P)^2^+2.0826P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.077
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                3244
_reflns_number_total             3763
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2147.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1651.5(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209774
_cod_database_fobs_code          2209774