##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_coe-PON
_database_code_depnum_ccdc_archive 'CCDC 1430221'
_audit_creation_method     'SHELXL-2014/7'
_chemical_name_systematic
;
Phosphorus oxonitride
;
_chemical_name_common     'Phosphorus oxonitride'
_chemical_formula_moiety     'N O P'
_chemical_formula_sum     'N O P'
_chemical_formula_structural     'P O N'
_chemical_formula_weight     60.98
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'C 2/c'
_space_group_name_Hall     '-C 2yc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     6.9464(6)
_cell_length_b     12.0340(4)
_cell_length_c     6.9463(5)
_cell_angle_alpha     90
_cell_angle_beta     119.914(10)
_cell_angle_gamma     90
_cell_volume     503.30(7)
_cell_formula_units_Z     16
_cell_measurement_reflns_used     1202
_cell_measurement_theta_min     3.328
_cell_measurement_theta_max     26.31
_cell_measurement_temperature     100(2)
_exptl_crystal_description     'prism'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.022
_exptl_crystal_size_mid     0.015
_exptl_crystal_size_min     0.015
_exptl_crystal_density_diffrn     3.219
_exptl_crystal_F_000     480
_exptl_absorpt_coefficient_mu     1.348
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_absorpt_correction_T_min     0.9492
_exptl_absorpt_correction_T_max     1.0000
_diffrn_ambient_temperature     100
_diffrn_radiation_type     'synchrotron'
_diffrn_radiation_wavelength     0.69428
_diffrn_radiation_source     'Beamline BM1A, SNBL ESRF, Grenoble, France'
_diffrn_measurement_device_type     'PILATUS@SNBL'
_diffrn_measurement_method     'φ scans'
_diffrn_detector_area_resol_mean     5.8
_diffrn_reflns_number     2415
_diffrn_reflns_av_R_equivalents     0.0384
_diffrn_reflns_theta_min     3.307
_diffrn_reflns_theta_max     26.382
_diffrn_reflns_theta_full     24.500
_diffrn_measured_fraction_theta_max     0.962
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -15
_diffrn_reflns_limit_k_max     15
_diffrn_reflns_limit_l_min     -8
_diffrn_reflns_limit_l_max     8
_reflns_number_total     535
_reflns_number_gt     469
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0423
_refine_ls_R_factor_gt     0.0366
_refine_ls_wR_factor_gt     0.0995
_refine_ls_wR_factor_ref     0.1023
_refine_ls_goodness_of_fit_ref     1.052
_refine_ls_restrained_S_all     1.052
_refine_ls_number_reflns     535
_refine_ls_number_parameters     57
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     undef
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0540P)²+4.3556P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     .
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.408
_refine_diff_density_min     -0.535
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'N' 'N' 0.0058 0.0031
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0103 0.0058
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'P' 'P' 0.0986 0.0903
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    P P1 0.28266(16) 0.09026(8) 0.04006(16) 0.0067(4) Uani d 1 . .
    P P2 0.31812(17) 0.35749(7) 0.42525(17) 0.0084(4) Uani d 1 . .
    N N1 0.2117(5) 0.4603(2) 0.4818(6) 0.0148(8) Uani d 0.5 . .
    O O1 0.2117(5) 0.4603(2) 0.4818(6) 0.0148(8) Uani d 0.5 . .
    N N2 0.2500 0.2500 0.5000 0.0116(10) Uani d 0.5 . .
    O O2 0.2500 0.2500 0.5000 0.0116(10) Uani d 0.5 . .
    N N3 0.2322(6) 0.3532(3) 0.1704(5) 0.0188(8) Uani d 0.5 . .
    O O3 0.2322(6) 0.3532(3) 0.1704(5) 0.0188(8) Uani d 0.5 . .
    N N4 0.5000 0.1336(3) 0.2500 0.0110(10) Uani d 0.5 . .
    O O4 0.5000 0.1336(3) 0.2500 0.0110(10) Uani d 0.5 . .
    N N5 0.0792(5) 0.1273(3) 0.0656(6) 0.0186(8) Uani d 0.5 . .
    O O5 0.0792(5) 0.1273(3) 0.0656(6) 0.0186(8) Uani d 0.5 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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 O3 7 1.568(3) ?
    P1 N3 7 1.568(3) ?
    P1 O1 4_545 1.573(3) ?
    P1 N1 4_545 1.573(3) ?
    P1 N5 . 1.574(3) ?
    P1 N4 . 1.5755(17) ?
    P2 N2 . 1.5530(9) ?
    P2 N3 . 1.562(3) ?
    P2 O5 8_556 1.584(3) ?
    P2 N5 8_556 1.584(3) ?
    P2 N1 . 1.588(3) ?
    N1 P1 4 1.574(3) ?
    N2 P2 7_556 1.5530(9) ?
    N3 P1 7 1.568(3) ?
    N4 P1 2_655 1.5755(17) ?
    N5 P2 8_455 1.584(3) ?
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
    O3 P1 N3 7 7 0.0 ?
    O3 P1 O1 7 4_545 109.55(17) ?
    N3 P1 O1 7 4_545 109.55(17) ?
    O3 P1 N1 7 4_545 109.55(17) ?
    N3 P1 N1 7 4_545 109.55(17) ?
    O1 P1 N1 4_545 4_545 0.0 ?
    O3 P1 N5 7 . 109.7(2) ?
    N3 P1 N5 7 . 109.7(2) ?
    O1 P1 N5 4_545 . 111.04(17) ?
    N1 P1 N5 4_545 . 111.04(17) ?
    O3 P1 N4 7 . 107.83(16) ?
    N3 P1 N4 7 . 107.83(16) ?
    O1 P1 N4 4_545 . 111.09(19) ?
    N1 P1 N4 4_545 . 111.09(19) ?
    N5 P1 N4 . . 107.57(15) ?
    N2 P2 N3 . . 110.10(13) ?
    N2 P2 O5 . 8_556 109.69(13) ?
    N3 P2 O5 . 8_556 112.0(2) ?
    N2 P2 N5 . 8_556 109.69(13) ?
    N3 P2 N5 . 8_556 112.0(2) ?
    O5 P2 N5 8_556 8_556 0.0 ?
    N2 P2 N1 . . 108.03(12) ?
    N3 P2 N1 . . 110.13(18) ?
    O5 P2 N1 8_556 . 106.79(19) ?
    N5 P2 N1 8_556 . 106.79(19) ?
    P1 N1 P2 4 . 135.5(2) ?
    P2 N2 P2 . 7_556 180.0 ?
    P2 N3 P1 . 7 148.5(2) ?
    P1 N4 P1 2_655 . 141.3(3) ?
    P1 N5 P2 . 8_455 141.3(2) ?
data_New_Global_Publ_Block
_journal_date_recd_electronic     2015-08-10
_journal_date_accepted     2015-10-08
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2015
_journal_volume     71
_journal_issue     11
_journal_page_first     1325
_journal_page_last     1327
_journal_paper_category     GI
_journal_paper_doi     10.1107/S205698901501899X
_journal_coeditor_code     WM5203
_publ_contact_author_name     'Maxim Bykov'
_publ_contact_author_address
      'Bayerisches Geoinstitut, University of Bayreuth, 95440 Bayreuth, Germany'
_publ_contact_author_email     'maxim.bykov@uni-bayreuth.de'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Crystal structures of cristobalite-type and coesite-type PON redetermined on
basis of single-crystal X-ray diffraction data
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Bykov, Maxim' .
;
Bayerisches Geoinstitut, University of Bayreuth, 95440 Bayreuth,
Germany
;
    'Bykova, Elena' .
;
Bayerisches Geoinstitut, University of Bayreuth, 95440 Bayreuth,
Germany
;
    'Dyadkin, Vadim' .
;
ESRF, 38043 Grenoble,
France
;
    'Baumann, Dominik' .
;
Department of Chemistry, Ludwig Maximilian University, 81377 Munich,
Germany
;
    'Schnick, Wolfgang' .
;
Department of Chemistry, Ludwig Maximilian University, 81377 Munich,
Germany
;
    'Dubrovinsky, Leonid' .
;
Bayerisches Geoinstitut, University of Bayreuth, 95440 Bayreuth,
Germany
;
    'Dubrovinskaia, Natalia' .
;
Material Physics and Technology at Extreme Conditions,
Laboratory of Crystallography,
University of Bayreuth, 95440 Bayreuth,
Germany
;
_publ_section_synopsis
;
The crystal structures of two phosphorus oxonitride polymorphs (cristobalite-
and coesite-type) were redetermined by means of single-crystal X-ray
diffraction data.
;
data_cri-PON
_database_code_depnum_ccdc_archive 'CCDC 1430220'
_chemical_name_systematic
;
Phosphorus oxonitride
;
_chemical_name_common     'Phosphorus oxonitride'
_chemical_formula_moiety     'N O P'
_chemical_formula_sum     'N O P'
_chemical_formula_structural     'P O N'
_chemical_formula_weight     60.98
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system     tetragonal
_space_group_name_H-M_alt     'I -4 2 d'
_space_group_name_Hall     'I -4 2bw'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    'y, -x, -z'
    '-x, -y, z'
    '-y, x, -z'
    'x, -y+1/2, -z+1/4'
    '-x, y+1/2, -z+1/4'
    '-y, -x+1/2, z+1/4'
    'y, x+1/2, z+1/4'
    'x+1/2, y+1/2, z+1/2'
    'y+1/2, -x+1/2, -z+1/2'
    '-x+1/2, -y+1/2, z+1/2'
    '-y+1/2, x+1/2, -z+1/2'
    'x+1/2, -y+1, -z+3/4'
    '-x+1/2, y+1, -z+3/4'
    '-y+1/2, -x+1, z+3/4'
    'y+1/2, x+1, z+3/4'
_cell_length_a     4.6135(2)
_cell_length_b     4.6135(2)
_cell_length_c     6.9991(5)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     148.972(17)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     431
_cell_measurement_theta_min     5.2760
_cell_measurement_theta_max     28.1970
_cell_measurement_temperature     293(2)
_exptl_crystal_description     'prism'
_exptl_crystal_colour     'colourless'
_exptl_crystal_size_max     0.020
_exptl_crystal_size_mid     0.018
_exptl_crystal_size_min     0.015
_exptl_crystal_density_diffrn     2.719
_exptl_crystal_F_000     120
_exptl_absorpt_coefficient_mu     1.241
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_absorpt_correction_T_min     0.79058
_exptl_absorpt_correction_T_max     1.00000
_diffrn_ambient_temperature     293
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_measurement_device     'three-circle diffractometer'
_diffrn_measurement_method     'ω scans'
_diffrn_detector_area_resol_mean     16.6
_diffrn_reflns_number     445
_diffrn_reflns_av_R_equivalents     0.0164
_diffrn_reflns_theta_min     5.293
_diffrn_reflns_theta_max     28.268
_diffrn_reflns_theta_full     25.000
_diffrn_measured_fraction_theta_max     0.969
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -5
_diffrn_reflns_limit_h_max     5
_diffrn_reflns_limit_k_min     -5
_diffrn_reflns_limit_k_max     6
_diffrn_reflns_limit_l_min     -5
_diffrn_reflns_limit_l_max     9
_refine_special_details
;
Refined as a 2-component perfect inversion twin.
;
_reflns_number_total     92
_reflns_number_gt     92
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0159
_refine_ls_R_factor_gt     0.0159
_refine_ls_wR_factor_gt     0.0429
_refine_ls_wR_factor_ref     0.0429
_refine_ls_goodness_of_fit_ref     1.453
_refine_ls_restrained_S_all     1.453
_refine_ls_number_reflns     92
_refine_ls_number_parameters     8
_refine_ls_number_restraints     0
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0229P)²+0.0508P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.210
_refine_diff_density_min     -0.284
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack     0.5
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'P' 'P' 0.1023 0.0942
                         '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'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    P P 0.5000 0.5000 0.0000 0.0106(3) Uani d 1 . .
    N N 0.3630(5) 0.2500 0.1250 0.0155(5) Uani d 0.5 . .
    O O 0.3630(5) 0.2500 0.1250 0.0155(5) Uani d 0.5 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
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
    P O 3_665 1.5796(10) ?
    P N 3_665 1.5796(10) ?
    P O 2_565 1.5796(10) ?
    P N 2_565 1.5796(10) ?
    P O 4_655 1.5796(10) ?
    P N 4_655 1.5796(10) ?
    P N . 1.5796(10) ?
    N P 5 1.5796(10) ?
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
    O P N 3_665 3_665 0.0 ?
    O P O 3_665 2_565 107.86(2) ?
    N P O 3_665 2_565 107.86(2) ?
    O P N 3_665 2_565 107.9 ?
    N P N 3_665 2_565 107.86(2) ?
    O P N 2_565 2_565 0.0 ?
    O P O 3_665 4_655 107.86(2) ?
    N P O 3_665 4_655 107.86(2) ?
    O P O 2_565 4_655 112.73(5) ?
    N P O 2_565 4_655 112.73(5) ?
    O P N 3_665 4_655 107.9 ?
    N P N 3_665 4_655 107.86(2) ?
    O P N 2_565 4_655 112.7 ?
    N P N 2_565 4_655 112.73(5) ?
    O P N 4_655 4_655 0.0 ?
    O P N 3_665 . 112.7 ?
    N P N 3_665 . 112.73(5) ?
    O P N 2_565 . 107.9 ?
    N P N 2_565 . 107.86(2) ?
    O P N 4_655 . 107.9 ?
    N P N 4_655 . 107.86(2) ?
    P N P . 5 132.83(16) ?
