Poly[[tetra-μ~3~-acetato-hexa-μ~2~-acetato-diaqua-μ~2~-oxalato-tetrapraseodymium(III)] dihydrate]
Gutkowski, Karin; Freire, Eleonora; Baggio, Ricardo; Acta Crystallographica Section C 67 (2011) m77–m80; doi:10.1107/S0108270111005403

data_2018011
_publ_section_title
;
 Poly[[tetra-\m~3~-acetato-hexa-\m~2~-acetato-diaqua-\m~2~-oxalato-tetrapraseodymium(III)]
 dihydrate]
;
_journal_coeditor_code           GD3378
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m77
_journal_page_last               m80
_journal_paper_doi               10.1107/S0108270111005403
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pr4 (C2 H3 O2)10 (C2 O4) (H2 O)2] , 2H2O'
_chemical_formula_moiety         'C22 H34 O26 Pr4, 2(H2 O)'
_chemical_formula_sum            'C22 H38 O28 Pr4'
_chemical_formula_weight         1314.16
_chemical_name_systematic
;
Poly[[tetra-\m~3~-acetato-hexa-\m~2~-acetato-diaqua-\m~2~-oxalato-
tetrapraseodymium(III)] dihydrate]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.085(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3772(3)
_cell_length_b                   13.1249(3)
_cell_length_c                   15.9198(5)
_cell_measurement_reflns_used    3988
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      4.12
_cell_volume                     1908.45(10)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Oxford Diffraction Gemini CCD S Ultra'
_diffrn_measurement_method       '\w scans, thick slices'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14838
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    5.113
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            light_green
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.903
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4526
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0277P)^2^+1.9360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                3935
_reflns_number_total             4526
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3378.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018011
_cod_database_fobs_code          2018011