Poly[(acetato-κ^2^<i>O</i>,<i>O</i>')aqua(μ~4~-1<i>H</i>-benzimidazole-5,6-dicarboxylato-κ^5^<i>N</i>^3^:<i>O</i>^5^,<i>O</i>^5'^:<i>O</i>^5^,<i>O</i>^6^:<i>O</i>^6'^)praseodymium(III)]
Pan, Zi-Yu; Chen, Jin-Hua; Lin, Jian-Fen; Xu, Xuan; Luo, Yi-Fan; Acta Crystallographica Section E 66 (2010) m1302–; doi:10.1107/S1600536810036986

data_2227891
_publ_section_title
;
 Poly[(acetato-\k^2^<i>O</i>,<i>O</i>')aqua(\m~4~-1<i>H</i>-benzimidazole-5,6-dicarboxylato-\k^5^<i>N</i>^3^:<i>O</i>^5^,<i>O</i>^5'^:<i>O</i>^5^,<i>O</i>^6^:<i>O</i>^6'^)praseodymium(III)]
;
_journal_coeditor_code           PK2264
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1302
_journal_paper_doi               10.1107/S1600536810036986
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pr (C9 H4 N2 O4) (C2 H3 O2) (H2 O)]'
_chemical_formula_moiety         'C11 H9 N2 O7 Pr'
_chemical_formula_sum            'C11 H9 N2 O7 Pr'
_chemical_formula_weight         422.11
_chemical_name_systematic
;
Poly[(acetato-\k^2^<i>O</i>,<i>O</i>')aqua(\m~4~-1<i>H</i>-
benzimidazole-5,6-dicarboxylato-
\k^5^<i>N</i>^3^:<i>O</i>^5^,<i>O</i>^5'^:<i>O</i>^5^,<i>O</i>^6^:
<i>O</i>^6'^)praseodymium(III)]
;
_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                87.0750(10)
_cell_angle_beta                 86.4980(10)
_cell_angle_gamma                84.2740(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4284(5)
_cell_length_b                   9.0109(7)
_cell_length_c                   9.7239(7)
_cell_measurement_reflns_used    2989
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.27
_cell_volume                     645.77(8)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3963
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.809
_exptl_absorpt_correction_T_max  0.485
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.226
_refine_diff_density_min         -1.449
_refine_ls_extinction_coef       0.0091(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2327
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0394P)^2^+1.0511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                2184
_reflns_number_total             2327
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2264.cif
_cod_data_source_block           I
_cod_database_code               2227891
_cod_database_fobs_code          2227891