#------------------------------------------------------------------------------
#$Date: 2015-10-14 05:19:49 +0300 (Wed, 14 Oct 2015) $
#$Revision: 167931 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/12/2241203.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_2241203
loop_
_publ_author_name
'Bykov, Maxim'
'Bykova, Elena'
'Dyadkin, Vadim'
'Baumann, Dominik'
'Schnick, Wolfgang'
'Dubrovinsky, Leonid'
'Dubrovinskaia, Natalia'
_publ_section_title
;
 Crystal structures of cristobalite-type and coesite-type PON redetermined
 on the basis of single-crystal X-ray diffraction data
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1325
_journal_page_last               1327
_journal_paper_doi               10.1107/S205698901501899X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'N O P'
_chemical_formula_structural     'P O N'
_chemical_formula_sum            'N O P'
_chemical_formula_weight         60.98
_chemical_name_common            'Phosphorus oxonitride'
_chemical_name_systematic
;
Phosphorus oxonitride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 119.914(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   6.9464(6)
_cell_length_b                   12.0340(4)
_cell_length_c                   6.9463(5)
_cell_measurement_reflns_used    1202
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      3.328
_cell_volume                     503.30(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  PILATUS@SNBL
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_source         'Beamline BM1A, SNBL ESRF, Grenoble, France'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69428
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2415
_diffrn_reflns_theta_full        24.500
_diffrn_reflns_theta_max         26.382
_diffrn_reflns_theta_min         3.307
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.219
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.022
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.408
_refine_diff_density_min         -0.535
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0540P)²+4.3556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                469
_reflns_number_total             535
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5203sup1.cif
_cod_data_source_block           coe-PON
_cod_original_cell_volume        503.30(7)
_cod_database_code               2241203
_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.
;
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'
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
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
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'
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
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)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
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)

_cod_database_fobs_code 2241203
