# Dr. L. Ivashkevich <iva@bsu.

by>

data_YPO4_2H2O
# POWDER DATA

# 1. SUBMISSION DETAILS

_publ_contact_author_name 'Dr.Ludmila Ivashkevich'

_publ_contact_author_address
;
Research Institute for Physico-Chemical Problems
of Belarusian State University, Leningradskaya Str. 14,
Minsk 220030, Belarus
;

_publ_contact_author_email 'iva@bsu.by'
_publ_contact_author_fax '(+375) (17) 226 46 96'
_publ_contact_author_phone '(+375) (17) 209 51 95'

_publ_contact_letter
; ?
;

_publ_requested_journal 'Phosphorus Research Bulletin'

_publ_requested_coeditor_name ?
_publ_requested_category ?

# 3. TITLE AND AUTHOR LIST

_publ_section_title
;

THE CRYSTAL STRUCTURE OF ITTRIUM PHOSPHATE DIHYDRATE YPO~4~.2H~2~O

;

_publ_section_title_footnote
; ?
;

loop_
_publ_author_name
_publ_author_footnote
_publ_author_address 'Ivashkevich, Ludmila S.'
; ?
;
;
Research Institute for Physico-Chemical Problems
of Belarusian State University, Leningradskaya Str. 14,
Minsk 220030, Belarus
;
'Lyakhov, Alexander S.'
; ?
;
;
Research Institute for Physico-Chemical Problems
of Belarusian State University, Leningradskaya Str. 14,
Minsk 220030, Belarus
;
'Selevich, Anatoly F.'
; ?
;
;
Research Institute for Physico-Chemical Problems
of Belarusian State University, Leningradskaya Str. 14,
Minsk 220030, Belarus
;

#====================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
;
yttrium phosphate dihydrate
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'H4 O6 P Y'
_chemical_formula_structural ?
_chemical_formula_sum 'H4 O6 P Y'
_chemical_formula_iupac ?
_chemical_formula_weight 219.91
_chemical_compound_source ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0600
' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2960 0.0942
' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 3.5667
' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
 6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a 6.15326(3)
_cell_length_b 14.99687(8)
_cell_length_c 5.57848(3)
_cell_angle_alpha 90
_cell_angle_beta 115.4319(4)
_cell_angle_gamma 90
_cell_volume 464.896(4)
_cell_formula_units_Z 4
_cell_measurement_temperature 295
_cell_measurement_reflns_used ?
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_cell_special_details
; ?
;

_pd_spec_size_axial 30
_pd_spec_size_equat 30
_pd_spec_size_thick 1
_pd_spec_mounting 'packed powder pellet'
_pd_spec_mount_mode 'reflection'
_pd_spec_shape 'flat sheet'

_pd_char_particle_morphology 'finely ground powder'

_pd_char_colour 'colorless'

_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 3.142
_exptl_crystal_density_method 'Not Measured'
_exptl_crystal_F_000 424
_exptl_absorpt_coefficient_mu 20.655
_exptl_crystal_density_meas_temp ?

_pd_prep_cool_rate ?
_pd_prep_pressure 100
_pd_prep_temperature 295(2)

#================================================================
# 7. EXPERIMENTAL DATA

_exptl_special_details
; ?
;

_diffrn_ambient_temperature 295
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'BSV-29'
_diffrn_source_target 'Cu'
_diffrn_measurement_device_type 'HZG-4A (Carl Zeiss, Jena)'
_diffrn_detector 'scintillation detector'
_diffrn_measurement_method '\q/2\q scan'
_pd_meas_scan_method 'step'

_pd_meas_special_details
; ?
;

_diffrn_radiation_type 'CuK\a'
_diffrn_radiation_wavelength 1.5418
_diffrn_radiation_monochromator 'Ni filtered'

_pd_meas_number_of_points 5751
_pd_meas_2theta_range_min 10.00
_pd_meas_2theta_range_max 125.00
_pd_meas_2theta_range_inc 0.02

#================================================================
# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_pd_proc_ls_special_details
; ?
;

_pd_proc_ls_profile_function 'psevdo-Voigt'
_pd_proc_ls_background_function 'polynomial'
_pd_proc_ls_pref_orient_corr 'March-Dollase function'

_pd_proc_ls_prof_R_factor 0.015
_pd_proc_ls_prof_wR_factor 0.020
_pd_proc_ls_prof_wR_expected 0.018

_refine_ls_structure_factor_coef 'Inet'
_refine_ls_matrix_type 'fullcycle'
_refine_ls_weighting_scheme 'sigma'
_refine_ls_weighting_details ?
_refine_ls_hydrogen_treatment 'noref'
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?

_refine_ls_R_I_factor 0.045
_refine_ls_number_reflns 393
_refine_ls_number_parameters 29
_refine_ls_number_restraints 0
_refine_ls_number_constraints ?
_refine_ls_goodness_of_fit_all 1.11
_refine_ls_restrained_S_all ?
_refine_ls_restrained_S_obs ?
_refine_ls_shift/su_max 0.01
_refine_ls_shift/su_mean ?
_refine_ls_R_Fsqd_factor 0.037
_refine_ls_R_factor_all ?

_pd_proc_info_excluded_regions 'none'
_pd_proc_info_data_reduction ?

_pd_block_diffractogram_id 'YPO4.2H2O'
_computing_data_collection 'Local program'
_computing_cell_refinement '<i>FULLPROF</i> (Rodriguez-Carvajal, 2001)'
_computing_data_reduction 'Local program'
_computing_structure_solution '<i>EXPO</i> (Altomare et al, 1999)'
_computing_structure_refinement '<i>FULLPROF</i> (Rodriguez-Carvajal, 2001)'
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
<i>FULLPROF</i> (Rodriguez-Carvajal, 2001), PLATON (Spek, 2009) ;

#=====================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y Uiso 0.50000 0.32951(8) 0.25000 1.000 0.0034(3) . . . .
P1 P Uiso 0.00000 0.3319(2) 0.25000 1.000 0.0034(3) . . . .
O1 O Uiso 0.2231(7) 0.3881(3) 0.4128(7) 1.000 0.0034(3) . . . .
O2 O Uiso 0.0816(7) 0.2727(2) 0.0825(7) 1.000 0.0034(3) . . . .
O3 O Uiso 0.7156(6) 0.4330(2) 0.5747(7) 1.000 0.0067(14) . . . .
H31 H Uiso 0.71775 0.42548 0.72677 1.000 0.0067(14) . . . .
H32 H Uiso 0.72417 0.48864 0.54825 1.000 0.0067(14) . . . .

#====================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details
;
Bond distances, angles etc. have been calculated using the rounded fractional
coordinates. All su's are estimated from the variances of the (full) variance-
covariance matrix.
The cell esds are taken into account in the estimation of distances, angles and
torsion angles ;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.414(5) . . yes
Y1 O2 2.482(4) . . yes
 Y1 O3 2.321(3) . . yes
Y1 O1 2.414(5) . 2_655 yes
Y1 O2 2.482(4) . 2_655 yes
Y1 O3 2.321(3) . 2_655 yes
Y1 O2 2.290(3) . 7_555 yes
Y1 O2 2.290(3) . 8_555 yes
P1 O1 1.533(5) . . yes
P1 O2 1.522(4) . . yes
P1 O1 1.533(5) . 2_555 yes
P1 O2 1.522(4) . 2_555 yes
O3 H31 0.8500 . . no
O3 H32 0.8500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O2 58.74(13) . . . yes
O1 Y1 O3 73.87(14) . . . yes
O1 Y1 O1 137.32(16) . . 2_655 yes
O1 Y1 O2 140.24(12) . . 2_655 yes
O1 Y1 O3 77.94(14) . . 2_655 yes
O1 Y1 O2 127.14(15) . . 7_555 yes
O1 Y1 O2 83.32(14) . . 8_555 yes
O2 Y1 O3 132.55(13) . . . yes
O1 Y1 O2 140.24(12) 2_655 . . yes
O2 Y1 O2 139.85(12) . . 2_655 yes
O2 Y1 O3 77.46(12) . . 2_655 yes
O2 Y1 O2 68.54(14) . . 7_555 yes
O2 Y1 O2 84.63(14) . . 8_555 yes
O1 Y1 O3 77.94(14) 2_655 . . yes
O2 Y1 O3 77.46(12) 2_655 . . yes
O3 Y1 O3 96.06(12) . . 2_655 yes
O2 Y1 O3 158.91(15) 7_555 . . yes
O2 Y1 O3 87.85(12) 8_555 . . yes
O1 Y1 O2 58.74(13) 2_655 . 2_655 yes
O1 Y1 O3 73.87(14) 2_655 . 2_655 yes
O1 Y1 O2 83.32(14) 2_655 . 7_555 yes
O1 Y1 O2 127.14(15) 2_655 . 8_555 yes
O2 Y1 O3 132.55(13) 2_655 . 2_655 yes
O2 Y1 O2 84.63(14) 2_655 . 7_555 yes
O2 Y1 O2 68.54(14) 2_655 . 8_555 yes
O2 Y1 O3 87.85(12) 7_555 . 2_655 yes
O2 Y1 O3 158.91(15) 8_555 . 2_655 yes
O2 Y1 O2 95.95(12) 7_555 . 8_555 yes
O1 P1 O2 103.7(2) . . . yes
O1 P1 O1 113.3(3) . . 2_555 yes
O1 P1 O2 113.9(2) . . 2_555 yes
O1 P1 O2 113.9(2) 2_555 . . yes
O2 P1 O2 108.6(3) . . 2_555 yes
O1 P1 O2 103.7(2) 2_555 . 2_555 yes
Y1 O1 P1 100.0(2) . . . yes
Y1 O2 P1 97.53(17) . . . yes
Y1 O2 Y1 111.47(18) . . 7_555 yes
 Y1 O2 P1 150.8(3) 7_555 . . yes
Y1 O3 H31 117.00 . . . no
Y1 O3 H32 125.00 . . . no
H31 O3 H32 109.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Y1 O1 P1 0.03(17) . . . . no
O3 Y1 O1 P1 -177.4(2) . . . . no
O1 Y1 O1 P1 132.0(2) 2_655 . . . no
O2 Y1 O1 P1 -131.9(2) 2_655 . . . no
O3 Y1 O1 P1 82.6(2) 2_655 . . . no
O2 Y1 O1 P1 4.7(3) 7_555 . . . no
O2 Y1 O1 P1 -87.7(2) 8_555 . . . no
O1 Y1 O2 P1 -0.03(17) . . . . no
O1 Y1 O2 Y1 176.0(2) . . . 7_555 no
O3 Y1 O2 P1 3.3(2) . . . . no
O3 Y1 O2 Y1 179.35(13) . . . 7_555 no
O1 Y1 O2 P1 -128.0(2) 2_655 . . . no
O2 Y1 O2 P1 132.43(18) 2_655 . . . no
O3 Y1 O2 P1 -83.40(18) 2_655 . . . no
O2 Y1 O2 P1 -176.0(2) 7_555 . . . no
O2 Y1 O2 P1 85.40(18) 8_555 . . . no
O2 P1 O1 Y1 -0.1(2) . . . . no
O1 P1 O1 Y1 -124.0(2) 2_555 . . . no
O2 P1 O1 Y1 117.8(2) 2_555 . . . no
O1 P1 O2 Y1 0.1(2) . . . . no
O1 P1 O2 Y1 -172.4(4) . . . 7_555 no
O1 P1 O2 Y1 123.6(2) 2_555 . . . no
O2 P1 O2 Y1 -121.41(18) 2_555 . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D H A D - H H...A D...A D - H...A symm(A)
#
O3 H31 O1 0.8500 1.9600 2.801(5) 167.00 2_656 yes
O3 H32 O1 0.8500 1.8700 2.706(5) 165.00 3_666 yes

#===END