A one-dimensional triaquaeuropium(III)‒1<i>H</i>,3<i>H</i>-benzimidazol-3-ium-5,6-dicarboxylate‒sulfate polymeric structure
Cai, Xia; Lin, Jing-Jun; Chen, Hao-Zhao; Chen, Lai-Chen; Zeng, Rong-Hua; Acta Crystallographica Section E 67 (2011) m1310–m1311; doi:10.1107/S1600536811034337

data_2231548
_publ_section_title
;
 A one-dimensional
 triaquaeuropium(III)--1<i>H</i>,3<i>H</i>-benzimidazol-3-ium-5,6-dicarboxylate--sulfate
 polymeric structure
;
_journal_coeditor_code           HY2456
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1310
_journal_page_last               m1311
_journal_paper_doi               10.1107/S1600536811034337
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Eu2 (C9 H5 N2 O4)2 (S O4)2 (H2 O)6], 6H2 O'
_chemical_formula_moiety         'C18 H22 Eu2 N4 O22 S2, 6(H2 O)'
_chemical_formula_sum            'C18 H34 Eu2 N4 O28 S2'
_chemical_formula_weight         1122.58
_chemical_name_systematic
;
<i>catena</i>-poly[[[triaquaeuropium(III)]-bis(\m-1<i>H</i>,3<i>H</i>-\
benzimidazol-3-ium-5,6-dicarboxylato-\
\k^3^<i>O</i>^5^,<i>O</i>^5'^:<i>O</i>^6^)-\
[triaquaeuropium(III)]-di-\m-sulfato-\
\k^3^<i>O</i>:<i>O</i>,<i>O</i>';\k^3^<i>O</i>,<i>O</i>':<i>O</i>']
hexahydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.496(3)
_cell_angle_beta                 98.060(3)
_cell_angle_gamma                94.979(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1261(16)
_cell_length_b                   9.581(2)
_cell_length_c                   12.424(3)
_cell_measurement_reflns_used    3240
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.48
_cell_volume                     820.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4076
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    4.033
_exptl_absorpt_correction_T_max  0.446
_exptl_absorpt_correction_T_min  0.310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.821
_refine_diff_density_min         -2.507
_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     248
_refine_ls_number_reflns         2841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+2.2735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                2669
_reflns_number_total             2841
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2456.cif
_cod_data_source_block           global
_cod_database_code               2231548