Poly[[diaquatris[μ~4~-(<i>p</i>-phenylenedioxy)diacetato]dipraseodymium(III)] dihydrate]
Rong-Hua Zeng; Yong-Cai Qiu; Yue-Peng Cai; Jian-Zhong Wu; Hong Deng; Acta Crystallographica Section E 63 (2007) m1666–m1666; doi:10.1107/S1600536807022519

data_2213949
_publ_section_title
;Poly[[diaquatris[\m~4~-(<i>p</i>-phenylenedioxy)diacetato]dipraseodymium(III)]
 dihydrate]
;
_journal_coeditor_code           RZ2137
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1666
_journal_page_last               m1666
_journal_paper_doi               10.1107/S1600536807022519
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pr2 (C10 H8 O6)3 (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C30 H28 O20 Pr2 , 2H2 O'
_chemical_formula_sum            'C30 H32 O22 Pr2'
_chemical_formula_weight         1026.38
_chemical_name_systematic
;
Poly[[diaquatris[\m~4~-(p-phenylenedioxy)diacetato]dipraseodymium(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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.9560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1685(3)
_cell_length_b                   16.9339(4)
_cell_length_c                   8.9299(2)
_cell_measurement_reflns_used    3500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.66
_cell_volume                     1740.31(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14677
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.859
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.809
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4182
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0304P)^2^+2.8471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                3381
_reflns_number_total             4182
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2137.cif
_cod_data_source_block           I
_cod_original_cell_volume        1740.30(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213949
_cod_database_fobs_code          2213949