#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008259.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008259
loop_
_publ_author_name
'Berrah, F.'
'Leclaire, A.'
'Borel, M.-M.'
'Guesdon, A.'
'Raveau, B.'
_publ_section_title
;
 A new vanadium(IV) monophosphate, Sr(VO)~2~(PO~4~)~2~, isotypic with
 Ca(VO)~2~(PO~4~)~2~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              288
_journal_page_last               291
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     Sr(VO)~2~(PO~4~)~2~
_chemical_formula_iupac          Sr(VO)~2~(PO~4~)~2~
_chemical_formula_moiety         SrV~2~P~2~O~10~
_chemical_formula_structural     Sr(VO)~2~(PO~4~)~2~
_chemical_formula_sum            'O10 P2 Sr V2'
_chemical_formula_weight         411.45
_chemical_name_common            'Strontium vanadium monophosphate'
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   11.992(3)
_cell_length_b                   15.932(2)
_cell_length_c                   7.222(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      22
_cell_measurement_theta_min      18
_cell_volume                     1379.8(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'Xtal3.2 (Hall et al., 1992)'
_computing_molecular_graphics    'ATOMS (Dowty, 1995)'
_computing_publication_material  'BONDLA and CIFIO in Xtal3.2'
_computing_structure_refinement  'CRYLSQ in Xtal3.2'
_computing_structure_solution    Xtal3.2
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       bisecting
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Mo_K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1581
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         44.87
_diffrn_reflns_theta_min         4.25
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.87
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.494
_exptl_absorpt_correction_type
'Gaussian (ABSORB in Xtal3.2; Hall et al., 1992)'
_exptl_absorpt_process_details   'Gaussian (Reference ?)'
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    3.96
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1551.73
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.048
_refine_diff_density_max         2.36
_refine_diff_density_min         -1.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.454
_refine_ls_goodness_of_fit_obs   2.454
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     68
_refine_ls_number_reflns         747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .042
_refine_ls_R_factor_obs          .042
_refine_ls_shift/esd_max         0.0004
_refine_ls_shift/esd_mean        0.00006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma; w = 1/\s^2^'
_refine_ls_wR_factor_all         .041
_refine_ls_wR_factor_obs         .041
_reflns_number_observed          747
_reflns_number_total             1581
_reflns_observed_criterion       refl_obs_if_I_>_3sigma(I)
_[local]_cod_data_source_file    gs1016.cif
_[local]_cod_data_source_block   gs1016
_[local]_cod_cif_authors_sg_H-M  F_d_d_2
_[local]_cod_cif_authors_sg_Hall F_2_-2d
_[local]_cod_chemical_formula_sum_orig 'Sr V2 P2 O10'
_cod_database_code               2008259
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,+z
1/4-x,1/4+y,1/4+z
3/4+x,3/4-y,1/4+z
+x,1/2+y,1/2+z
1/2+x,+y,1/2+z
1/2+x,1/2+y,+z
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,+z
1/4-x,3/4+y,3/4+z
3/4-x,1/4+y,3/4+z
3/4-x,3/4+y,1/4+z
3/4+x,1/4-y,3/4+z
1/4+x,3/4-y,3/4+z
1/4+x,1/4-y,1/4+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sr .0068(4) .0078(4) .0090(5) .0003(6) .00000 .00000
V .0085(5) .0053(5) .0090(6) .0025(5) .0023(5) .0020(5)
P .0053(7) .0043(6) .0070(7) .0010(10) -.0002(8) .0000(10)
O1 .009(2) .0030(10) .004(2) .001(3) -.001(2) .000(3)
O2 .007(2) .006(2) .009(3) .002(3) -.002(3) .002(2)
O3 .012(3) .007(3) .008(3) .001(2) .001(3) -.003(2)
O4 .007(2) .007(2) .008(3) .002(3) .002(3) .001(2)
O5 .009(3) .008(3) .013(4) .000(2) .002(3) -.006(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Sr 0 0 0 .0079(4) Uani
V .13890(10) .13140(8) .6477(3) .0076(5) Uani
P .2496(3) .04084(9) .2586(6) .0056(7) Uani
O1 .2466(6) .1675(2) .7590(10) .006(2) Uani
O2 .1042(6) .2341(4) .4970(10) .007(3) Uani
O3 .2388(5) .0981(4) .4250(10) .009(3) Uani
O4 .1478(6) .0168(4) .7690(10) .007(3) Uani
O5 .0131(5) .1516(5) .8350(10) .010(3) Uani
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
V .267 .53
; International Tables for X-ray Crystallography
  (1974, Vol. IV, Table 2.3.1)
;
Sr -1.657 3.264
; International Tables for X-ray Crystallography
  (1974, Vol. IV, Table 2.3.1)
;
P .09 .095
; International Tables for X-ray Crystallography
  (1974, Vol. IV, Table 2.3.1)
;
O .008 .006
; International Tables for X-ray Crystallography
  (1974, Vol. IV, Table 2.3.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
10 0 2
8 4 4
6 14 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Sr O5 1_554 1_554 63.9(2) no
O4 Sr O4 1_554 2_554 94.1(3) no
O4 Sr O5 1_554 2_554 80.8(2) no
O4 Sr O2 1_554 11_544 89.4(3) no
O4 Sr O3 1_554 11_544 112.1(2) no
O4 Sr O2 1_554 14_454 167.7(2) no
O4 Sr O3 1_554 14_454 104.7(2) no
O5 Sr O4 1_554 2_554 80.8(2) no
O5 Sr O5 1_554 2_554 127.7(3) no
O5 Sr O2 1_554 11_544 111.3(2) no
O5 Sr O3 1_554 11_544 173.7(2) no
O5 Sr O2 1_554 14_454 105.3(2) no
O5 Sr O3 1_554 14_454 54.1(3) no
O4 Sr O5 2_554 2_554 63.9(2) no
O4 Sr O2 2_554 11_544 167.7(2) no
O4 Sr O3 2_554 11_544 104.7(2) no
O4 Sr O2 2_554 14_454 89.4(3) no
O4 Sr O3 2_554 14_454 112.1(2) no
O5 Sr O2 2_554 11_544 105.3(2) no
O5 Sr O3 2_554 11_544 54.1(3) no
O5 Sr O2 2_554 14_454 111.3(2) no
O5 Sr O3 2_554 14_454 173.7(2) no
O2 Sr O3 11_544 11_544 63.1(2) no
O2 Sr O2 11_544 14_454 89.5(3) no
O2 Sr O3 11_544 14_454 78.2(2) no
O3 Sr O2 11_544 14_454 78.2(2) no
O3 Sr O3 11_544 14_454 124.9(3) no
O2 Sr O3 14_454 14_454 63.1(2) no
O1 V O2 . . 98.3(3) yes
O1 V O3 . . 90.8(4) yes
O1 V O4 . . 93.7(3) yes
O1 V O5 . . 101.7(4) yes
O1 V O1 . 14_454 178.6(4) yes
O2 V O3 . . 84.7(3) yes
O2 V O4 . . 168.0(3) yes
O2 V O5 . . 94.5(3) yes
O2 V O1 . 14_454 82.8(3) yes
O3 V O4 . . 94.3(3) yes
O3 V O5 . . 167.5(3) yes
O3 V O1 . 14_454 90.2(3) yes
O4 V O5 . . 83.9(3) yes
O4 V O1 . 14_454 85.2(3) yes
O5 V O1 . 14_454 77.3(3) yes
O3 P O4 . 9_554 112.9(4) yes
O3 P O2 . 11_544 109.2(4) yes
O3 P O5 . 16_554 106.9(4) yes
O4 P O2 9_554 11_544 107.4(3) yes
O4 P O5 9_554 16_554 108.0(4) yes
O2 P O5 11_544 16_554 112.6(4) yes
V O1 V . 16 137.8(2) yes
V O2 Sr . 3 108.9(3) no
V O2 P . 3 127.9(4) no
Sr O2 P 3 3 123.0(4) no
V O3 P . . 145.0(4) no
V O3 Sr . 3 99.3(3) no
P O3 Sr . 3 99.3(4) no
V O4 Sr . 1_556 110.8(3) no
V O4 P . 9 123.9(4) no
Sr O4 P 1_556 9 123.3(4) no
V O5 Sr . 1_556 101.2(3) no
V O5 P . 14_455 134.2(4) no
Sr O5 P 1_556 14_455 99.7(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sr O4 1_554 2.447(8) yes
Sr O5 1_554 2.696(8) yes
Sr O4 2_554 2.447(8) yes
Sr O5 2_554 2.696(8) yes
Sr O2 11_544 2.508(8) yes
Sr O3 11_544 2.734(7) yes
Sr O2 14_454 2.508(8) yes
Sr O3 14_454 2.734(7) yes
V O1 . 1.624(8) yes
V O2 . 2.011(7) yes
V O3 . 2.073(8) yes
V O4 . 2.029(6) yes
V O5 . 2.054(8) yes
V O1 14_454 2.129(8) yes
P O3 . 1.516(9) yes
P O4 9_554 1.537(7) yes
P O2 11_544 1.541(7) yes
P O5 16_554 1.559(9) yes