Luminescent Lanthanide Oxalatophosphites with a 3D Framework Structure: [Ln(H2O)(C2O4)0.5(HPO3)]·H2O (Ln = Pr, Nd, and Sm−Lu)
Wang, Chih-Min; Wu, Yi-Ying; Chang, Yu-Wei; Lii, Kwang-Hwa; Chemistry of Materials 20 (2008) 2857–; doi:10.1021/cm703703n

data_4001158
_publ_section_title
;
 Luminescent Lanthanide Oxalatophosphites with a 3D Framework Structure:
 [Ln(H2O)(C2O4)0.5(HPO3)]&#x00B7;H2O (Ln = Pr, Nd, and Sm&#x2212;Lu)
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_journal_issue                   9
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2857
_journal_paper_doi               10.1021/cm703703n
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         '[Nd(H2O)(C2O4)0.5(HPO3)]&#x00A1;EH2O'
_chemical_formula_sum            'C H5 Nd O7 P'
_chemical_formula_weight         304.26
_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                111.160(2)
_cell_angle_beta                 95.307(2)
_cell_angle_gamma                90.590(2)
_cell_formula_units_Z            2
_cell_length_a                   6.6544(2)
_cell_length_b                   7.0380(2)
_cell_length_c                   7.7938(3)
_cell_measurement_reflns_used    6919
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     338.57(2)
_computing_cell_refinement       'Bruker X8 Apex&#x00A2;&#x00BA;'
_computing_data_collection       'Bruker X8 Apex&#x00A2;&#x00BA;'
_computing_data_reduction        'Bruker X8 Apex&#x00A2;&#x00BA;'
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6916
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    7.887
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS program'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.985
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.933
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.2446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                1443
_reflns_number_total             1526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm703703n-file003.cif
_cod_data_source_block           NdOxPO3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        338.567(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001158