Poly[tetraaquabis(μ~3~-oxalato-κ^5^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^:<i>O</i>^1'^,<i>O</i>^2'^)(μ~2~-oxalato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^)dipraseodymium(III)]
Hao, Cheng-Jun; Xie, Hui; Acta Crystallographica Section E 68 (2012) m444–; doi:10.1107/S1600536812011014

data_2234261
_publ_section_title
;
 Poly[tetraaquabis(\m~3~-oxalato-\k^5^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^:<i>O</i>^1'^,<i>O</i>^2'^)(\m~2~-oxalato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^)dipraseodymium(III)]
;
_journal_coeditor_code           HY2521
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m444
_journal_paper_doi               10.1107/S1600536812011014
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pr2 (C2 O4)3 (H2 O)4]'
_chemical_formula_moiety         'C6 H8 O16 Pr2'
_chemical_formula_sum            'C6 H8 O16 Pr2'
_chemical_formula_weight         617.94
_chemical_name_systematic
;
Poly[tetraaquabis(\m~3~-oxalato-
\k^5^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^:<i>O</i>^1'^,<i>O</i>^2'^)(\m~2~-
oxalato-
\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^)dipraseodymium(III)]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6358(17)
_cell_length_b                   9.5356(19)
_cell_length_c                   16.885(3)
_cell_measurement_reflns_used    3600
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      1.36
_cell_volume                     1390.4(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13654
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    7.018
_exptl_absorpt_correction_T_max  0.3342
_exptl_absorpt_correction_T_min  0.2952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.952
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.339
_refine_diff_density_min         -1.439
_refine_ls_abs_structure_details 'Flack (1983), 1344 Friedel pairs'
_refine_ls_abs_structure_Flack   0.49(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0284P)^2^+3.2010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                2826
_reflns_number_total             3181
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2521.cif
_cod_data_source_block           I
_cod_database_code               2234261
_cod_database_fobs_code          2234261