#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/11/4001159.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4001159
loop_
_publ_author_name
'Wang, Chih-Min'
'Wu, Yi-Ying'
'Chang, Yu-Wei'
'Lii, Kwang-Hwa'
_publ_section_title
;
 Luminescent Lanthanide Oxalatophosphites with a 3D Framework Structure:
 [Ln(H2O)(C2O4)0.5(HPO3)]·H2O (Ln = Pr, Nd, and Sm−Lu)
;
_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         '[Eu(H2O)(C2O4)0.5(HPO3)]&#x00A1;EH2O'
_chemical_formula_sum            'C H5 Eu O7 P'
_chemical_formula_weight         311.98
_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                111.369(3)
_cell_angle_beta                 95.495(2)
_cell_angle_gamma                90.824(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5619(2)
_cell_length_b                   6.9442(3)
_cell_length_c                   7.7412(4)
_cell_measurement_reflns_used    10575
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.5
_cell_volume                     326.52(3)
_computing_cell_refinement       'Bruker X8 Apex¢º'
_computing_data_collection       'Bruker X8 Apex¢º'
_computing_data_reduction        'Bruker X8 Apex¢º'
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0559
_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            10575
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    9.832
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS program'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             290
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0284
_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/[σ²(Fo²)+(0.0165P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                1392
_reflns_number_total             1613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm703703n-file003.cif
_cod_data_source_block           EuOxPO3
_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        326.52(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4001159
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
Eu1 Eu 1.12702(4) 0.22108(4) 0.93265(4) 0.00909(8) Uani 1 1 d
P1 P 0.67172(19) 0.2518(2) 1.0204(2) 0.0108(3) Uani 1 1 d
H1 H 0.6378 0.2796 1.2022 0.013 Uiso 1 1 d
O1 O 0.8011(5) 0.0593(5) 0.9652(5) 0.0135(8) Uani 1 1 d
O2 O 0.4743(5) 0.2254(5) 0.8962(5) 0.0164(8) Uani 1 1 d
O3 O 0.8182(5) 0.4278(5) 1.0254(5) 0.0130(8) Uani 1 1 d
O4 O 0.9481(6) 0.2435(5) 0.6513(5) 0.0225(9) Uani 1 1 d
O5 O 1.1545(5) -0.0807(5) 0.6527(5) 0.0214(9) Uani 1 1 d
OW1 O 1.2043(6) 0.3773(6) 1.2628(5) 0.0262(10) Uani 1 1 d
H2 H 1.2730 0.3290 1.3363 0.050 Uiso 1 1 d
H3 H 1.1733 0.5126 1.3428 0.050 Uiso 1 1 d
OW2 O 1.4237(7) 0.2129(7) 1.4923(6) 0.0455(13) Uani 1 1 d
H4 H 1.5037 0.2767 1.6224 0.050 Uiso 1 1 d
H5 H 1.4887 0.0841 1.3984 0.050 Uiso 1 1 d
C1 C 1.0590(7) -0.0946(8) 0.5015(8) 0.0132(11) Uani 1 1 d
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Eu1 O3 80.48(11) 1_655 2_767
O2 Eu1 OW1 90.30(13) 1_655 .
O3 Eu1 OW1 78.37(12) 2_767 .
O2 Eu1 O1 84.97(11) 1_655 2_757
O3 Eu1 O1 149.22(12) 2_767 2_757
OW1 Eu1 O1 74.72(12) . 2_757
O2 Eu1 O5 76.53(12) 1_655 .
O3 Eu1 O5 127.73(12) 2_767 .
OW1 Eu1 O5 146.73(12) . .
O1 Eu1 O5 73.80(12) 2_757 .
O2 Eu1 O4 106.21(12) 1_655 .
O3 Eu1 O4 76.69(12) 2_767 .
OW1 Eu1 O4 147.13(12) . .
O1 Eu1 O4 133.72(12) 2_757 .
O5 Eu1 O4 66.01(11) . .
O2 Eu1 O1 153.91(11) 1_655 .
O3 Eu1 O1 125.34(10) 2_767 .
OW1 Eu1 O1 91.56(13) . .
O1 Eu1 O1 70.48(12) 2_757 .
O5 Eu1 O1 87.92(12) . .
O4 Eu1 O1 85.72(12) . .
O2 Eu1 O3 147.09(11) 1_655 .
O3 Eu1 O3 67.10(12) 2_767 .
OW1 Eu1 O3 78.17(12) . .
O1 Eu1 O3 120.37(11) 2_757 .
O5 Eu1 O3 127.94(11) . .
O4 Eu1 O3 72.59(11) . .
O1 Eu1 O3 58.26(10) . .
O2 Eu1 P1 174.20(9) 1_655 .
O3 Eu1 P1 96.15(8) 2_767 .
OW1 Eu1 P1 84.38(9) . .
O1 Eu1 P1 95.81(8) 2_757 .
O5 Eu1 P1 109.22(9) . .
O4 Eu1 P1 77.40(9) . .
O1 Eu1 P1 29.20(8) . .
O3 Eu1 P1 29.06(7) . .
O2 Eu1 C1 86.51(12) 1_655 .
O3 Eu1 C1 114.86(12) 2_767 .
OW1 Eu1 C1 165.56(12) . .
O1 Eu1 C1 90.97(12) 2_757 .
O5 Eu1 C1 19.33(11) . .
O4 Eu1 C1 46.75(12) . .
O1 Eu1 C1 85.24(12) . .
O3 Eu1 C1 111.59(11) . .
P1 Eu1 C1 99.21(9) . .
O2 Eu1 C1 99.00(12) 1_655 2_756
O3 Eu1 C1 92.85(12) 2_767 2_756
OW1 Eu1 C1 166.05(12) . 2_756
O1 Eu1 C1 116.24(12) 2_757 2_756
O5 Eu1 C1 46.75(12) . 2_756
O4 Eu1 C1 19.30(11) . 2_756
O1 Eu1 C1 84.67(12) . 2_756
O3 Eu1 C1 88.46(12) . 2_756
P1 Eu1 C1 85.83(9) . 2_756
C1 Eu1 C1 27.46(16) . 2_756
O2 Eu1 P1 17.07(9) 1_655 1_655
O3 Eu1 P1 82.23(8) 2_767 1_655
OW1 Eu1 P1 73.94(10) . 1_655
O1 Eu1 P1 76.25(8) 2_757 1_655
O5 Eu1 P1 88.35(9) . 1_655
O4 Eu1 P1 122.82(9) . 1_655
O1 Eu1 P1 146.22(8) . 1_655
O3 Eu1 P1 141.99(8) . 1_655
P1 Eu1 P1 158.17(5) . 1_655
C1 Eu1 P1 101.21(9) . 1_655
C1 Eu1 P1 115.97(9) 2_756 1_655
O2 P1 O3 114.6(2) . .
O2 P1 O1 113.9(2) . .
O3 P1 O1 104.35(18) . .
O2 P1 Eu1 131.39(15) . .
O3 P1 Eu1 52.73(12) . .
O1 P1 Eu1 51.62(12) . .
O2 P1 Eu1 26.97(14) . 1_455
O3 P1 Eu1 126.91(14) . 1_455
O1 P1 Eu1 122.87(14) . 1_455
Eu1 P1 Eu1 158.17(5) . 1_455
O2 P1 H1 112.0 . .
O3 P1 H1 108.7 . .
O1 P1 H1 102.5 . .
Eu1 P1 H1 116.5 . .
Eu1 P1 H1 85.0 1_455 .
P1 O1 Eu1 137.9(2) . 2_757
P1 O1 Eu1 99.18(16) . .
Eu1 O1 Eu1 109.52(12) 2_757 .
P1 O2 Eu1 136.0(2) . 1_455
P1 O3 Eu1 148.83(19) . 2_767
P1 O3 Eu1 98.20(16) . .
Eu1 O3 Eu1 112.90(12) 2_767 .
C1 O4 Eu1 120.8(3) 2_756 .
C1 O5 Eu1 120.4(3) . .
Eu1 OW1 H2 128.2 . .
Eu1 OW1 H3 127.8 . .
H2 OW1 H3 103.9 . .
H4 OW2 H5 115.2 . .
O5 C1 O4 127.4(5) . 2_756
O5 C1 C1 116.9(6) . 2_756
O4 C1 C1 115.7(6) 2_756 2_756
O5 C1 Eu1 40.3(2) . .
O4 C1 Eu1 167.5(4) 2_756 .
C1 C1 Eu1 76.8(4) 2_756 .
O5 C1 Eu1 166.9(3) . 2_756
O4 C1 Eu1 39.9(2) 2_756 2_756
C1 C1 Eu1 75.8(4) 2_756 2_756
Eu1 C1 Eu1 152.54(16) . 2_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Eu1 O2 2.324(3) 1_655
Eu1 O3 2.357(3) 2_767
Eu1 OW1 2.384(4) .
Eu1 O1 2.391(3) 2_757
Eu1 O5 2.429(4) .
Eu1 O4 2.431(4) .
Eu1 O1 2.478(3) .
Eu1 O3 2.509(3) .
Eu1 P1 3.1200(12) .
Eu1 C1 3.240(5) .
Eu1 C1 3.254(5) 2_756
Eu1 P1 3.5623(12) 1_655
P1 O2 1.504(4) .
P1 O3 1.531(3) .
P1 O1 1.542(3) .
P1 Eu1 3.5623(12) 1_455
P1 H1 1.3892 .
O1 Eu1 2.391(3) 2_757
O2 Eu1 2.324(3) 1_455
O3 Eu1 2.357(3) 2_767
O4 C1 1.252(6) 2_756
O5 C1 1.243(6) .
OW1 H2 0.8564 .
OW1 H3 0.9555 .
OW2 H4 1.0260 .
OW2 H5 1.0521 .
C1 O4 1.252(6) 2_756
C1 C1 1.541(9) 2_756
C1 Eu1 3.254(5) 2_756
