Synthesis, Structural Characterization, and Luminescence Properties of Lanthanide Oxalatophosphonates: Na[M3(H2O)4(C2O4)4(CH3PO3)]·2H2O (M = Nd and Pr)
Huang, Ya-Ling; Huang, Meow-Yu; Chan, Tsung-Han; Chang, Bor-Chen; Lii, Kwang-Hwa; Chemistry of Materials 19 (2007) 3232–; doi:10.1021/cm070602i

data_4001373
_publ_section_title
;
 Synthesis, Structural Characterization, and Luminescence Properties of
 Lanthanide Oxalatophosphonates:&#x00A0;
 Na[M3(H2O)4(C2O4)4(CH3PO3)]&#x00B7;2H2O (M = Nd and Pr)
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3232
_journal_paper_doi               10.1021/cm070602i
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         Na[Pr3(H2O)4(C2O4)4(CH3PO3)].2H2O
_chemical_formula_sum            'C9 H15 Na O25 P Pr3'
_chemical_formula_weight         999.90
_chemical_name_systematic
; 
 ? 
;
_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                75.086(2)
_cell_angle_beta                 86.611(2)
_cell_angle_gamma                82.545(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1254(11)
_cell_length_b                   9.5493(12)
_cell_length_c                   14.0728(17)
_cell_measurement_temperature    296(2)
_cell_volume                     1174.6(2)
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega scan'
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0590
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13950
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    6.326
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS program'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.550
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0233P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                4832
_reflns_number_total             5822
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm070602isi20070303_113909.cif
_cod_data_source_block           06sp17m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001373