<i>catena</i>-Poly[[[tetraaqua(3,5-dinitro-4-oxidopyridine <i>N</i>-oxide-κ<i>O</i>^1^)neodymium(III)]-μ-oxalato-κ^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^] tetrahydrate]
Han, Yin-Feng; Ng, Seik Weng; Acta Crystallographica Section E 66 (2010) m1431–m1432; doi:10.1107/S1600536810041139

data_2228117
_publ_section_title
;
 <i>catena</i>-Poly[[[tetraaqua(3,5-dinitro-4-oxidopyridine
 <i>N</i>-oxide-\k<i>O</i>^1^)neodymium(III)]-\m-oxalato-\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^]
 tetrahydrate]
;
_journal_coeditor_code           XU5029
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1431
_journal_page_last               m1432
_journal_paper_doi               10.1107/S1600536810041139
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Nd (C5 H2 N3 O6) (C2 O4) (H2 O)4 ] ,4H2 O'
_chemical_formula_moiety         'C7 H10 N3 Nd O14, 4(H2 O)'
_chemical_formula_sum            'C7 H18 N3 Nd O18'
_chemical_formula_weight         576.48
_chemical_name_systematic
;
<i>catena</i>-Poly[[[tetraaqua(3,5-dinitro-4-oxidopyridine
<i>N</i>-oxide-\k<i>O</i>^1^)neodymium(III)]-\m-oxalato-
\k^4^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^,<i>O</i>^2'^] tetrahydrate]
;
_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           SHELXL-97
_cell_angle_alpha                73.7190(10)
_cell_angle_beta                 88.1370(10)
_cell_angle_gamma                76.6930(10)
_cell_formula_units_Z            2
_cell_length_a                   6.7695(7)
_cell_length_b                   9.9695(11)
_cell_length_c                   14.6269(16)
_cell_measurement_reflns_used    6995
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.3
_cell_volume                     921.58(17)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX diffraractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7952
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.916
_exptl_absorpt_correction_T_max  0.8679
_exptl_absorpt_correction_T_min  0.4285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.940
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0190
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0310P)^2^+0.4577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                4005
_reflns_number_total             4147
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5029.cif
_cod_data_source_block           I
_cod_database_code               2228117
_cod_database_fobs_code          2228117