#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003536.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_2003536
loop_
_publ_author_name
'Stachel, D.'
'Svoboda, I.'
'Fuess, H.'
_publ_section_title
;
 Phosphorus Pentoxide at 233 K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1049
_journal_page_last               1050
_journal_paper_doi               10.1107/S0108270194012126
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'O5 P2'
_chemical_formula_weight         141.94
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.193(9)
_cell_length_b                   4.890(4)
_cell_length_c                   7.162(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      16.89
_cell_measurement_theta_min      3.60
_cell_volume                     322.0(5)
_computing_cell_refinement       SDP-Plus
_computing_data_collection       'SDP-Plus (Frenz, 1985)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988)'
_computing_molecular_graphics    'PLUTON93 (Spek, 1993)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      233(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1419
_diffrn_reflns_theta_max         34.94
_diffrn_reflns_theta_min         3.61
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.928
_exptl_crystal_description       Needle
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.691
_refine_ls_extinction_coef       0.0004(44)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.117
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_obs          0.0390
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0387P)^2^ + 0.0000P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0946
_refine_ls_wR_factor_obs         0.0831
_reflns_number_observed          532
_reflns_number_total             776
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            du1085.cif
_cod_data_source_block           sta6tt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'P2 O5'
_cod_database_code               2003536
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z+1/2'
'x, -y+1/2, z'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z-1/2'
'-x, y-1/2, -z'
'x-1/2, y, -z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
P1 0.0069(3) 0.000 0.0000(3) 0.0043(4) 0.000 0.0053(3)
P2 0.0075(4) 0.000 0.0005(3) 0.0052(4) 0.000 0.0057(4)
O1 0.0104(11) 0.000 0.0032(8) 0.0098(11) 0.000 0.0054(10)
O2 0.0092(11) 0.000 -0.0030(9) 0.0088(11) 0.000 0.0106(10)
O3 0.0094(10) 0.000 -0.0021(9) 0.0129(12) 0.000 0.0093(10)
O4 0.0106(7) -0.0011(6) 0.0006(6) 0.0050(8) -0.0014(6) 0.0072(7)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
P1 1 0.40207(10) 0.2500 0.34571(13) 0.0055(2) Uani d S P
P2 1 0.24238(10) 0.2500 0.70848(13) 0.0061(2) Uani d S P
O1 1 0.2762(3) 0.2500 0.4930(3) 0.0085(5) Uani d S O
O2 1 0.5517(3) 0.2500 0.4104(4) 0.0095(5) Uani d S O
O3 1 0.3612(3) 0.2500 0.8389(4) 0.0105(5) Uani d S O
O4 1 0.3642(2) 0.0014(3) 0.2162(2) 0.0076(3) Uani d . O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
P P 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0900 0.095
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0080 0.006
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
O2 P1 O1 . . 119.0(2) yes
O2 P1 O4 . . 113.53(9) yes
O1 P1 O4 . . 103.54(10) yes
O2 P1 O4 . 3 113.53(9) yes
O1 P1 O4 . 3 103.54(10) yes
O4 P1 O4 . 3 101.66(15) yes
O3 P2 O4 . 4 116.77(10) yes
O3 P2 O4 . 2 116.77(10) yes
O4 P2 O4 4 2 102.8(2) ?
O3 P2 O1 . . 119.1(2) yes
O4 P2 O1 4 . 99.07(9) yes
O4 P2 O1 2 . 99.07(9) yes
P1 O1 P2 . . 143.7(2) yes
P1 O4 P2 . 2_544 139.92(13) ?
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
P1 O2 . 1.452(3) yes
P1 O1 . 1.566(3) yes
P1 O4 . 1.568(2) yes
P1 O4 3 1.568(2) yes
P2 O3 . 1.437(3) yes
P2 O4 4 1.573(2) yes
P2 O4 2 1.573(2) yes
P2 O1 . 1.574(3) yes
O4 P2 2_544 1.573(2) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O2 P1 O1 P2 . . 0.0
O4 P1 O1 P2 . . 127.11(8)
O4 P1 O1 P2 3 . -127.11(8)
O3 P2 O1 P1 . . 0.0
O4 P2 O1 P1 4 . -127.68(8)
O4 P2 O1 P1 2 . 127.68(8)
O2 P1 O4 P2 . 2_544 120.1(2)
O1 P1 O4 P2 . 2_544 -10.4(2)
O4 P1 O4 P2 3 2_544 -117.6(2)
