Novel three-dimensional coordination polymers of lanthanides with sulfate and oxydiacetic acid
Prasad, Thazhe Kootteri; Rajasekharan, M. V.; Acta Crystallographica Section C 69 (2013) 1503–1508; doi:10.1107/S0108270113031806

data_2019297
_publ_section_title
;
 Novel three-dimensional coordination polymers of lanthanides with sulfate
 and oxydiacetic acid
;
_journal_coeditor_code           FN3156
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1503
_journal_page_last               1508
_journal_paper_doi               10.1107/S0108270113031806
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Pr2 (C4 H4 O5) (S O4)2 (H2 O)2] , 0.5H2 O'
_chemical_formula_moiety         'C4 H8 O15 Pr2 S2, 0.5(H2 O)'
_chemical_formula_sum            'C4 H9 O15.5 Pr2 S2'
_chemical_formula_weight         651.05
_chemical_name_systematic
;
Poly[[diaqua-\m~4~-oxydiacetato-di-\m~4~-sulfato-dipraseodymium(III)]
hemihydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                86.340(5)
_cell_angle_beta                 89.487(5)
_cell_angle_gamma                68.617(5)
_cell_formula_units_Z            2
_cell_length_a                   6.618(2)
_cell_length_b                   8.527(3)
_cell_length_c                   13.111(4)
_cell_measurement_reflns_used    6036
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.57
_cell_volume                     687.5(4)
_computing_cell_refinement       'SMART APEX (Bruker, 2007)'
_computing_data_collection       'SMART APEX (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7509
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.396
_exptl_absorpt_correction_T_max  0.553
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    3.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.757
_refine_diff_density_min         -1.027
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0214P)^2^+1.2502P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                3020
_reflns_number_total             3119
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3156.cif
_cod_data_source_block           I
_cod_original_cell_volume        687.4(4)
_cod_database_code               2019297