<i>catena</i>-Poly[[[pentaaquathulium(III)]-μ-5-sulfonatobenzene-1,3-dicarboxylato] 4,4'-bipyridyl 1.5-solvate hemihydrate]
Yu-Ling Wang; Qing-Yan Liu; Li Xu; Acta Crystallographica Section C 63 (2007) m304–m307; doi:10.1107/S0108270107022470

data_2016013
_publ_section_title
;<i>catena</i>-Poly[[[pentaaquathulium(III)]-\m-5-sulfonatobenzene-1,3-dicarboxylato]
 4,4'-bipyridyl 1.5-solvate hemihydrate]
;
_journal_coeditor_code           AV3091
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m304
_journal_page_last               m307
_journal_paper_doi               10.1107/S0108270107022470
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Tm (C8 H3 O7 S) (H2 O)5], 1.5C10 H8 N2, 0.5H2 O'
_chemical_formula_moiety         'C8 H13 O12 S1 Tm1, 1.5C10 H8 N2, 0.5H2 O'
_chemical_formula_sum            'C23 H26 N3 O12.5 S Tm'
_chemical_formula_weight         745.46
_chemical_name_systematic
;
catena-Poly[[pentaaquathulium(III)]-\m-5-sulfonatobenzene-1,3-dicarboxylato]-
4,4'-bipyridyl 1.5-solvate hemihydrate]
;
_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                 111.795(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.516(5)
_cell_length_b                   10.8142(16)
_cell_length_c                   17.350(3)
_cell_measurement_reflns_used    8423
_cell_measurement_temperature    130
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.0163
_cell_volume                     5316.3(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection
'CrystalClear (Rigaku Corporation & Molecular Structure Corporation, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics
'SHELXTL (Sheldrick, 1997b) and DIAMOND (Brandenburg, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      130
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       '\w 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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20149
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.488
_exptl_absorpt_correction_T_max  0.762
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear (Rigaku Corporation & Molecular Structure Corporation, 2000)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.874
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6071
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0208P)^2^+19.8460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0512
_reflns_number_gt                5742
_reflns_number_total             6071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            av3091.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        5316.4(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C23 H26 N3 O12.5 S1 Tm1'
_cod_database_code               2016013
_cod_database_fobs_code          2016013