#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/11/4001163.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_4001163
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         '[Yb(H2O)(C2O4)0.5(HPO3)]&#x00A1;EH2O'
_chemical_formula_sum            'C H5 O7 P Yb'
_chemical_formula_weight         333.06
_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                111.753(2)
_cell_angle_beta                 95.858(2)
_cell_angle_gamma                91.2040(10)
_cell_formula_units_Z            2
_cell_length_a                   6.4075(5)
_cell_length_b                   6.8050(7)
_cell_length_c                   7.6647(8)
_cell_measurement_reflns_used    2957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     308.16(5)
_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      293(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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2957
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    15.416
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS program'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.075
_refine_diff_density_max         1.315
_refine_diff_density_min         -3.103
_refine_diff_density_rms         0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0326P)²+0.0692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                1245
_reflns_number_total             1400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm703703n-file003.cif
_cod_data_source_block           YbOxPO3
_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_sg_symbol_H-M      P-1
_cod_database_code               4001163
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
Yb1 Yb 1.12249(4) 0.21853(5) 0.93138(4) 0.00979(11) Uani 1 1 d
P1 P 0.6689(3) 0.2526(3) 1.0207(3) 0.0109(4) Uani 1 1 d
H1 H 0.6378 0.2796 1.2022 0.013 Uiso 1 1 d
O1 O 0.8031(7) 0.0579(8) 0.9647(7) 0.0122(10) Uani 1 1 d
O2 O 0.4640(7) 0.2200(8) 0.8932(7) 0.0159(11) Uani 1 1 d
O3 O 0.8184(7) 0.4322(8) 1.0243(8) 0.0165(11) Uani 1 1 d
O4 O 0.9506(8) 0.2457(8) 0.6549(8) 0.0208(12) Uani 1 1 d
O5 O 1.1455(9) -0.0884(9) 0.6553(8) 0.0209(12) Uani 1 1 d
OW1 O 1.2039(9) 0.3725(9) 1.2506(8) 0.0232(13) 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 1.4159(10) 0.2086(12) 1.4899(10) 0.0422(18) 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 1.0571(10) -0.0982(12) 0.5005(11) 0.0172(16) 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'
H H 0.0000 0.0000 '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'
Yb Yb -0.3850 5.5486 '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 Yb1 OW1 90.4(2) 1_655 .
O2 Yb1 O3 80.61(18) 1_655 2_767
OW1 Yb1 O3 78.0(2) . 2_767
O2 Yb1 O1 84.44(18) 1_655 2_757
OW1 Yb1 O1 73.94(19) . 2_757
O3 Yb1 O1 147.95(18) 2_767 2_757
O2 Yb1 O4 104.58(19) 1_655 .
OW1 Yb1 O4 147.05(19) . .
O3 Yb1 O4 75.86(19) 2_767 .
O1 Yb1 O4 135.67(18) 2_757 .
O2 Yb1 O5 76.15(19) 1_655 .
OW1 Yb1 O5 145.8(2) . .
O3 Yb1 O5 128.80(19) 2_767 .
O1 Yb1 O5 73.59(18) 2_757 .
O4 Yb1 O5 67.07(18) . .
O2 Yb1 O1 153.11(18) 1_655 .
OW1 Yb1 O1 91.5(2) . .
O3 Yb1 O1 125.96(16) 2_767 .
O1 Yb1 O1 70.39(18) 2_757 .
O4 Yb1 O1 87.93(19) . .
O5 Yb1 O1 87.48(18) . .
O2 Yb1 O3 146.43(18) 1_655 .
OW1 Yb1 O3 78.35(19) . .
O3 Yb1 O3 66.18(19) 2_767 .
O1 Yb1 O3 121.40(17) 2_757 .
O4 Yb1 O3 72.97(18) . .
O5 Yb1 O3 128.70(18) . .
O1 Yb1 O3 59.78(16) . .
O2 Yb1 P1 174.34(14) 1_655 .
OW1 Yb1 P1 84.39(15) . .
O3 Yb1 P1 96.01(12) 2_767 .
O1 Yb1 P1 96.31(12) 2_757 .
O4 Yb1 P1 78.81(14) . .
O5 Yb1 P1 109.46(14) . .
O1 Yb1 P1 29.95(12) . .
O3 Yb1 P1 29.83(12) . .
O2 Yb1 C1 97.20(18) 1_655 2_756
OW1 Yb1 C1 166.31(19) . 2_756
O3 Yb1 C1 92.02(19) 2_767 2_756
O1 Yb1 C1 117.99(19) 2_757 2_756
O4 Yb1 C1 19.37(18) . 2_756
O5 Yb1 C1 47.71(19) . 2_756
O1 Yb1 C1 86.83(18) . 2_756
O3 Yb1 C1 89.11(18) . 2_756
P1 Yb1 C1 87.42(13) . 2_756
O2 Yb1 C1 84.92(18) 1_655 .
OW1 Yb1 C1 165.5(2) . .
O3 Yb1 C1 114.7(2) 2_767 .
O1 Yb1 C1 91.9(2) 2_757 .
O4 Yb1 C1 47.35(19) . .
O5 Yb1 C1 19.74(19) . .
O1 Yb1 C1 86.56(17) . .
O3 Yb1 C1 112.70(18) . .
P1 Yb1 C1 100.65(12) . .
C1 Yb1 C1 28.0(3) 2_756 .
O2 Yb1 P1 17.70(14) 1_655 1_655
OW1 Yb1 P1 73.31(15) . 1_655
O3 Yb1 P1 81.69(12) 2_767 1_655
O1 Yb1 P1 75.76(12) 2_757 1_655
O4 Yb1 P1 121.57(14) . 1_655
O5 Yb1 P1 88.67(14) . 1_655
O1 Yb1 P1 145.63(12) . 1_655
O3 Yb1 P1 140.81(12) . 1_655
P1 Yb1 P1 157.60(7) . 1_655
C1 Yb1 P1 114.87(12) 2_756 1_655
C1 Yb1 P1 100.53(12) . 1_655
O2 P1 O3 114.9(3) . .
O2 P1 O1 113.6(3) . .
O3 P1 O1 103.6(3) . .
O2 P1 Yb1 131.1(2) . .
O3 P1 Yb1 53.28(19) . .
O1 P1 Yb1 50.37(18) . .
O2 P1 Yb1 26.70(19) . 1_455
O3 P1 Yb1 126.6(2) . 1_455
O1 P1 Yb1 123.5(2) . 1_455
Yb1 P1 Yb1 157.60(7) . 1_455
O2 P1 H1 112.3 . .
O3 P1 H1 109.4 . .
O1 P1 H1 102.0 . .
Yb1 P1 H1 116.3 . .
Yb1 P1 H1 85.6 1_455 .
P1 O1 Yb1 137.3(3) . 2_757
P1 O1 Yb1 99.7(2) . .
Yb1 O1 Yb1 109.61(18) 2_757 .
P1 O2 Yb1 135.6(3) . 1_455
P1 O3 Yb1 149.3(3) . 2_767
P1 O3 Yb1 96.9(2) . .
Yb1 O3 Yb1 113.82(19) 2_767 .
C1 O4 Yb1 121.4(5) 2_756 .
C1 O5 Yb1 119.8(5) . .
Yb1 OW1 H2 132.9 . .
Yb1 OW1 H3 131.4 . .
H2 OW1 H3 95.7 . .
H4 OW2 H5 112.1 . .
O4 C1 O5 128.3(7) 2_756 .
O4 C1 C1 115.3(9) 2_756 2_756
O5 C1 C1 116.4(8) . 2_756
O4 C1 Yb1 39.2(4) 2_756 2_756
O5 C1 Yb1 167.5(5) . 2_756
C1 C1 Yb1 76.1(6) 2_756 2_756
O4 C1 Yb1 168.7(6) 2_756 .
O5 C1 Yb1 40.4(4) . .
C1 C1 Yb1 76.0(6) 2_756 .
Yb1 C1 Yb1 152.0(3) 2_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O2 2.238(4) 1_655
Yb1 OW1 2.274(5) .
Yb1 O3 2.290(5) 2_767
Yb1 O1 2.339(5) 2_757
Yb1 O4 2.358(5) .
Yb1 O5 2.380(5) .
Yb1 O1 2.381(5) .
Yb1 O3 2.460(5) .
Yb1 P1 3.0470(17) .
Yb1 C1 3.182(8) 2_756
Yb1 C1 3.183(8) .
Yb1 P1 3.4844(17) 1_655
P1 O2 1.514(5) .
P1 O3 1.527(5) .
P1 O1 1.543(5) .
P1 Yb1 3.4844(17) 1_455
P1 H1 1.3704 .
O1 Yb1 2.339(5) 2_757
O2 Yb1 2.238(4) 1_455
O3 Yb1 2.290(5) 2_767
O4 C1 1.236(9) 2_756
O5 C1 1.239(9) .
OW1 H2 0.8974 .
OW1 H3 0.9919 .
OW2 H4 1.0424 .
OW2 H5 1.0343 .
C1 O4 1.236(9) 2_756
C1 C1 1.539(15) 2_756
C1 Yb1 3.182(8) 2_756
