Poly[diaquabis(μ~4~-fumarato-κ^4^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^4^:<i>O</i>^4'^)(μ~4~-fumarato-κ^6^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^:<i>O</i>^4^,<i>O</i>^4'^)(μ~2~-fumaric acid-κ^2^<i>O</i>^1^:<i>O</i>^4^)dipraseodymium(III)]
Liu, Pei-lian; Cao, Wanwan; Wang, Jin; Zeng, Rong-hua; Zeng, Zhuo; Acta Crystallographica Section E 67 (2011) m1433–m1434; doi:10.1107/S1600536811038347

data_2231912
_publ_section_title
;
 Poly[diaquabis(\m~4~-fumarato-\k^4^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^4^:<i>O</i>^4'^)(\m~4~-fumarato-\k^6^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^:<i>O</i>^4^,<i>O</i>^4'^)(\m~2~-fumaric
 acid-\k^2^<i>O</i>^1^:<i>O</i>^4^)dipraseodymium(III)]
;
_journal_coeditor_code           HG5089
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1433
_journal_page_last               m1434
_journal_paper_doi               10.1107/S1600536811038347
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pr2 (C4 H2 O4)3 (C4 H4 O4) (H2 O)2]'
_chemical_formula_moiety         'C16 H14 O18 Pr2'
_chemical_formula_sum            'C16 H14 O18 Pr2'
_chemical_formula_weight         776.10
_chemical_name_systematic
;
Poly[diaquabis(\m~4~-fumarato-
\k^4^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^4^:<i>O</i>^4'^)(\m~4~-fumarato-
\k^6^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^4^:<i>O</i>^4^,<i>O</i>^4'^)
(\m~2~-fumaric acid-\k^2^<i>O</i>^1^:<i>O</i>^4^)dipraseodymium(III)]
;
_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                 103.118(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3714(3)
_cell_length_b                   14.6034(6)
_cell_length_c                   8.7518(4)
_cell_measurement_reflns_used    7002
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.50
_cell_volume                     1042.00(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10102
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    4.717
_exptl_absorpt_correction_T_max  0.493
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.752
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2394
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0158
_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^)+(0.0212P)^2^+0.5013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0409
_reflns_number_gt                2175
_reflns_number_total             2394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hg5089.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231912
_cod_database_fobs_code          2231912