#------------------------------------------------------------------------------
#$Date: 2018-08-02 14:50:35 +0300 (Thu, 02 Aug 2018) $
#$Revision: 209356 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/92/7009226.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_7009226
loop_
_publ_author_name
'Yamase, Toshihiro'
'Makino, Haruyo'
_publ_section_title
;
 Crystal and electronic structures and magnetic susceptibility of the
 photochemically prepared layered vanadyl phosphate
 Na(VO)2(PO4)2·4H2O †
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1143
_journal_paper_doi               10.1039/a909452k
_journal_year                    2000
_chemical_formula_sum            'H8 Na O14 P2 V2'
_chemical_formula_weight         418.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                107.04(5)
_cell_angle_beta                 92.34(5)
_cell_angle_gamma                90.13(5)
_cell_formula_units_Z            1
_cell_length_a                   6.293(3)
_cell_length_b                   6.294(3)
_cell_length_c                   6.844(5)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    298
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      7.8
_cell_volume                     258.9(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SAPI91
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_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            1633
_diffrn_reflns_theta_max         30.0
_diffrn_standards_decay_%        0.03
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.237
_exptl_absorpt_correction_T_max  1.079
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.06
_refine_ls_number_parameters     100
_refine_ls_number_reflns         948
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.0015
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00001|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                948
_reflns_number_total             1633
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            a909452k.txt
_cod_data_source_block           P-1
_cod_depositor_comments
;
 Changing the space group from 'P 1' to 'P -1' after consulting the original
 publication.

 Antanas Vaitkus,
 2018-08-02
;
_cod_original_sg_symbol_H-M      'P -1          '
_cod_original_formula_sum        'H8 Na O14 P2 V2 '
_cod_database_code               7009226
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.7564(3) 0.7844(3) 0.5937(3) 0.0141(4) Uani 1.00 d . . .
P1 P 0.2507(4) 0.7504(4) 0.5038(4) 0.0124(6) Uani 1.00 d . . .
Na1 Na 0.413(2) 0.737(2) 1.004(2) 0.040(3) Uani 0.50 d P . .
O2 O 0.748(1) 0.713(1) 0.353(1) 0.028(2) Uani 1.00 d . . .
O5 O 0.262(1) 0.894(1) 0.3576(9) 0.017(2) Uani 1.00 d . . .
O6 O 1.0656(10) 0.818(1) 0.6479(9) 0.016(2) Uani 1.00 d . . .
O8 O 0.452(1) 0.780(1) 0.6430(10) 0.018(2) Uani 1.00 d . . .
O9 O 0.776(1) 0.492(1) 0.6342(10) 0.017(2) Uani 1.00 d . . .
O11 O 0.765(1) 0.885(1) 0.959(1) 0.024(2) Uani 1.00 d . . .
O12 O 0.058(2) 0.557(3) 0.997(2) 0.031(5) Uani 0.50 d P . .
O13 O 0.547(3) 0.373(2) 0.995(2) 0.023(4) Uani 0.50 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
V V 0.300 0.529
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Na Na 0.036 0.025
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
O2 V1 O9 99.1(4) 1_555 1_555 1_555 yes
O2 V1 O5 98.1(4) 1_555 1_555 2_676 yes
O2 V1 O8 100.1(3) 1_555 1_555 1_555 yes
O2 V1 O6 99.8(3) 1_555 1_555 1_555 yes
O2 V1 O11 178.8(4) 1_555 1_555 1_555 yes
O9 V1 O5 162.8(3) 1_555 1_555 2_676 yes
O9 V1 O8 88.3(3) 1_555 1_555 1_555 yes
O9 V1 O6 88.2(3) 1_555 1_555 1_555 yes
O9 V1 O11 80.0(3) 1_555 1_555 1_555 yes
O5 V1 O8 88.4(3) 2_676 1_555 1_555 yes
O5 V1 O6 89.2(3) 2_676 1_555 1_555 yes
O5 V1 O11 82.9(3) 2_676 1_555 1_555 yes
O8 V1 O6 160.1(3) 1_555 1_555 1_555 yes
O8 V1 O11 79.2(3) 1_555 1_555 1_555 yes
O6 V1 O11 80.9(3) 1_555 1_555 1_555 yes
O8 P1 O5 111.2(4) 1_555 1_555 1_555 yes
O8 P1 O6 105.7(4) 1_555 1_555 1_455 yes
O8 P1 O9 111.2(4) 1_555 1_555 2_666 yes
O8 P1 O2 84.0(3) 1_555 1_555 2_676 yes
O8 P1 O2 160.9(3) 1_555 1_555 1_455 yes
O5 P1 O6 111.6(4) 1_555 1_555 1_455 yes
O5 P1 O9 105.7(4) 1_555 1_555 2_666 yes
O5 P1 O2 55.7(3) 1_555 1_555 2_676 yes
O5 P1 O2 82.0(3) 1_555 1_555 1_455 yes
O6 P1 O9 111.5(4) 1_455 1_555 2_666 yes
O6 P1 O2 74.2(3) 1_455 1_555 2_676 yes
O6 P1 O2 55.6(3) 1_455 1_555 1_455 yes
O9 P1 O2 160.3(3) 2_666 1_555 2_676 yes
O9 P1 O2 76.4(3) 2_666 1_555 1_455 yes
O2 P1 O2 93.2(2) 2_676 1_555 1_455 yes
O13 NA1 O13 1(1) 2_667 1_555 1_555 yes
O13 NA1 O11 94(1) 2_667 1_555 1_555 yes
O13 NA1 O12 83(1) 2_667 1_555 1_555 yes
O13 NA1 O5 103(1) 2_667 1_555 1_556 yes
O13 NA1 O11 171(1) 2_667 1_555 2_677 yes
O13 NA1 O8 108(1) 2_667 1_555 1_555 yes
O13 NA1 O2 61(1) 2_667 1_555 1_556 yes
O13 NA1 O2 59(1) 2_667 1_555 2_666 yes
O13 NA1 O11 93.9(6) 1_555 1_555 1_555 yes
O13 NA1 O12 83.8(6) 1_555 1_555 1_555 yes
O13 NA1 O5 105.5(6) 1_555 1_555 1_556 yes
O13 NA1 O11 173.0(7) 1_555 1_555 2_677 yes
O13 NA1 O8 107.0(6) 1_555 1_555 1_555 yes
O13 NA1 O2 62.7(5) 1_555 1_555 1_556 yes
O13 NA1 O2 58.3(4) 1_555 1_555 2_666 yes
O11 NA1 O12 171.9(6) 1_555 1_555 1_555 yes
O11 NA1 O5 115.7(4) 1_555 1_555 1_556 yes
O11 NA1 O11 92.2(4) 1_555 1_555 2_677 yes
O11 NA1 O8 67.0(4) 1_555 1_555 1_555 yes
O11 NA1 O2 67.8(3) 1_555 1_555 1_556 yes
O11 NA1 O2 115.6(4) 1_555 1_555 2_666 yes
O12 NA1 O5 72.4(5) 1_555 1_555 1_556 yes
O12 NA1 O11 90.6(5) 1_555 1_555 2_677 yes
O12 NA1 O8 106.1(6) 1_555 1_555 1_555 yes
O12 NA1 O2 117.5(6) 1_555 1_555 1_556 yes
O12 NA1 O2 56.6(4) 1_555 1_555 2_666 yes
O5 NA1 O11 68.6(3) 1_556 1_555 2_677 yes
O5 NA1 O8 147.2(5) 1_556 1_555 1_555 yes
O5 NA1 O2 68.7(3) 1_556 1_555 1_556 yes
O5 NA1 O2 126.9(5) 1_556 1_555 2_666 yes
O11 NA1 O8 78.7(4) 2_677 1_555 1_555 yes
O11 NA1 O2 116.8(4) 2_677 1_555 1_556 yes
O11 NA1 O2 121.6(4) 2_677 1_555 2_666 yes
O8 NA1 O2 132.6(5) 1_555 1_555 1_556 yes
O8 NA1 O2 68.7(3) 1_555 1_555 2_666 yes
O2 NA1 O2 121.0(4) 1_556 1_555 2_666 yes
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
V1 O2 1.576(7) . . yes
V1 O9 1.944(7) . . yes
V1 O5 1.958(7) . 2_676 yes
V1 O8 1.958(7) . . yes
V1 O6 1.965(7) . . yes
V1 O11 2.389(7) . . yes
V1 O6 3.581(8) . 2_776 yes
V1 O9 3.596(7) . 2_766 yes
V1 O5 3.611(7) . . yes
V1 O8 3.659(6) . 2_666 yes
V1 O5 3.775(7) . 1_655 yes
V1 O8 3.784(8) . 2_676 yes
V1 O13 3.82(2) . 2_667 yes
V1 O9 3.824(6) . 2_666 yes
V1 O6 3.854(6) . 2_766 yes
V1 O12 3.89(2) . 1_655 yes
V1 O12 4.14(2) . 2_667 yes
V1 O13 4.17(1) . 1_565 yes
V1 O12 4.20(2) . 2_666 yes
V1 O13 4.23(2) . 2_666 yes
V1 O11 4.273(7) . 2_777 yes
V1 O13 4.31(1) . 1_554 yes
V1 O2 4.364(8) . 2_776 yes
V1 O6 4.379(7) . 1_455 yes
V1 O8 4.379(7) . 1_655 yes
V1 O5 4.380(7) . 2_666 yes
V1 O9 4.380(7) . 1_565 yes
V1 O12 4.40(1) . 2_677 yes
V1 O12 4.42(2) . 1_654 yes
V1 O2 4.433(8) . 2_676 yes
V1 O2 4.507(8) . 2_766 yes
V1 O13 4.52(2) . . yes
V1 O2 4.554(8) . 2_666 yes
V1 O11 4.575(8) . 1_554 yes
V1 O11 4.646(7) . 2_677 yes
P1 O8 1.532(7) . . yes
P1 O5 1.535(8) . . yes
P1 O6 1.537(7) . 1_455 yes
P1 O9 1.544(6) . 2_666 yes
P1 O2 3.226(8) . 2_676 yes
P1 O2 3.276(8) . 1_455 yes
P1 O2 3.322(8) . . yes
P1 O2 3.342(9) . 2_666 yes
P1 O12 3.49(2) . 1_554 yes
P1 O13 3.56(2) . 2_666 yes
P1 O9 3.665(7) . 1_455 yes
P1 O5 3.717(7) . 2_676 yes
P1 O8 3.722(7) . 2_666 yes
P1 O11 3.726(7) . 2_677 yes
P1 O6 3.733(7) . 2_676 yes
P1 O12 3.85(1) . 2_566 yes
P1 O9 3.872(7) . . yes
P1 O8 3.887(8) . 2_676 yes
P1 O13 3.90(2) . 2_667 yes
P1 O5 3.917(7) . 2_576 yes
P1 O6 3.931(7) . 2_666 yes
P1 O13 4.11(1) . 1_554 yes
P1 O12 4.13(2) . . yes
P1 O11 4.301(7) . . yes
P1 O11 4.312(6) . 2_666 yes
P1 O11 4.359(8) . 1_455 yes
P1 O11 4.417(8) . 2_676 yes
P1 O13 4.68(1) . 1_565 yes
NA1 O13 0.74(2) . 2_667 yes
NA1 O13 2.43(2) . . yes
NA1 O11 2.47(1) . . yes
NA1 O12 2.50(2) . . yes
NA1 O5 2.56(1) . 1_556 yes
NA1 O11 2.58(1) . 2_677 yes
NA1 O8 2.58(1) . . yes
NA1 O2 3.16(1) . 1_556 yes
NA1 O2 3.28(1) . 2_666 yes
NA1 O6 3.35(1) . 1_455 yes
NA1 O8 3.37(1) . 2_677 yes
NA1 O9 3.46(1) . 2_667 yes
NA1 O12 3.49(2) . 2_567 yes
NA1 O9 3.49(1) . . yes
NA1 O12 3.81(2) . 2_667 yes
NA1 O13 4.11(2) . 1_565 yes
NA1 O11 4.15(1) . 2_667 yes
NA1 O11 4.20(1) . 1_455 yes
NA1 O12 4.22(2) . 1_655 yes
NA1 O9 4.29(1) . 2_666 yes
NA1 O8 4.30(1) . 1_556 yes
NA1 O6 4.39(1) . 2_677 yes
NA1 O5 4.41(1) . 2_676 yes
NA1 O6 4.44(1) . 2_777 yes
NA1 O5 4.56(1) . 2_666 yes
NA1 O8 4.65(1) . 2_667 yes
NA1 O9 4.66(1) . 1_455 yes
NA1 O5 4.69(1) . 2_677 yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
V1 V1 4.553(4) . 2_776 yes
V1 V1 4.601(4) . 2_676 yes
V1 V1 4.641(4) . 2_766 yes
V1 V1 4.668(4) . 2_666 yes
