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_2019298
_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          '[Nd2 (C4 H4 O5)2 (S O4) (H2 O)2] , 1.32H2 O'
_chemical_formula_moiety         'C8 H12 Nd2 O16 S, 1.32(H2 O)'
_chemical_formula_sum            'C8 H14.64 Nd2 O17.32 S'
_chemical_formula_weight         708.51
_chemical_name_systematic
;
Poly[[diaquadi-\m~3~-oxydiacetato-\m~3~-sulfato-dineodymium(III)]
1.32-hydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.921(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.542(3)
_cell_length_b                   16.520(5)
_cell_length_c                   10.885(4)
_cell_measurement_reflns_used    6880
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.33
_cell_volume                     1793.2(10)
_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 0.997
_diffrn_measured_fraction_theta_max 0.954
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19838
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.932
_exptl_absorpt_correction_T_max  0.344
_exptl_absorpt_correction_T_min  0.197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale violet'
_exptl_crystal_density_diffrn    2.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1348.8
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0180P)^2^+2.2749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0456
_reflns_number_gt                4132
_reflns_number_total             4230
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3156.cif
_cod_data_source_block           II
_cod_original_cell_volume        1793.4(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C8 H14.64 Nd2 O17.32 S1'
_cod_database_code               2019298