Poly[[tetraaqua(μ3-4-hydroxypyridine-2,6-dicarboxylato)di-μ2-oxalato-dipraseodymium(III)] 4.29-hydrate]
Khurshid, Aaqib; Rujiwatra, Apinpus; Chuasaard, Thammanoon; IUCrData 10 (2025) x250456–; doi:10.1107/S2414314625004560

data_1574767
_publ_section_title
;
 Poly[[tetraaqua(\m3-4-hydroxypyridine-2,6-dicarboxylato)di-\m2-oxalato-dipraseodymium(III)]
 4.29-hydrate]
;
_journal_coeditor_code           ZL4083
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x250456
_journal_paper_doi               10.1107/S2414314625004560
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac
'[Pr2 (C7 H3 N O5) (C2 O4)2 (H2 O)4], 4.29H2 O'
_chemical_formula_moiety         'C11 H11 N O17 Pr2, 3(H2 O), 1.294(O)'
_chemical_formula_sum            'C11 H17 N O21.294 Pr2'
_chemical_formula_weight         785.78
_chemical_name_systematic
'Poly[[tetraaqua(\m~3~-4-hydroxypyridine-2,6-dicarboxylato)di-\m~2~-oxalato-dipraseodymium(III)] 4.29-hydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_cell_angle_alpha                66.684(4)
_cell_angle_beta                 80.942(3)
_cell_angle_gamma                66.660(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9236(3)
_cell_length_b                   10.3042(4)
_cell_length_c                   12.9748(5)
_cell_measurement_reflns_used    11399
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.1970
_cell_measurement_theta_min      2.2550
_cell_volume                     1118.69(8)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.111a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18710
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_min         2.235
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            'clear brownish colourless'
_exptl_crystal_density_diffrn    2.333
_exptl_crystal_description       block
_exptl_crystal_F_000             757
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.466
_refine_diff_density_min         -1.777
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4715
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                3799
_reflns_number_total             4715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4083.cif
_cod_data_source_block           I
_cod_database_code               1574767
_shelx_estimated_absorpt_t_min   0.473
_shelx_estimated_absorpt_t_max   0.667
_shelx_hkl_checksum              44704
_shelx_res_checksum              55356