Poly[[tetraaquadi-μ~4~-oxalato-μ~2~-oxalato-dineodymium(III)] dihydrate]
Cao, Gao-Juan; Rong, Cheng; Li, Qing-lu; Jiang, Wen-Jing; Acta Crystallographica Section E 68 (2012) m289–; doi:10.1107/S1600536812005016

data_2233786
_publ_section_title
;
 Poly[[tetraaquadi-\m~4~-oxalato-\m~2~-oxalato-dineodymium(III)]
 dihydrate]
;
_journal_coeditor_code           FI2122
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m289
_journal_paper_doi               10.1107/S1600536812005016
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Nd2 (C2 O4)3 (H2 O)4], 2H2 O'
_chemical_formula_moiety         'C6 H8 Nd2 O16, 2(H2 O)'
_chemical_formula_sum            'C6 H12 Nd2 O18'
_chemical_formula_weight         660.64
_chemical_name_systematic
;
Poly[[tetraaquadi-\m~4~-oxalato-\m~2~-oxalato-dineodymium(III)] dihydrate]
;
_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                98.386(6)
_cell_angle_beta                 99.742(3)
_cell_angle_gamma                96.802(5)
_cell_formula_units_Z            1
_cell_length_a                   6.036(3)
_cell_length_b                   7.603(3)
_cell_length_c                   8.906(4)
_cell_measurement_reflns_used    1101
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4758
_cell_measurement_theta_min      2.3543
_cell_volume                     394.2(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device       'area detector'
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       '\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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2997
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    6.611
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    2.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.013
_refine_diff_density_min         -1.060
_refine_ls_extinction_coef       0.0250(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1721
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0190
_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^)+(0.0267P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0446
_reflns_number_gt                1600
_reflns_number_total             1721
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2122.cif
_cod_data_source_block           I
_cod_database_code               2233786
_cod_database_fobs_code          2233786