Crystal structures of cristobalite-type and coesite-type PON redetermined on the basis of single-crystal X-ray diffraction data
Bykov, Maxim; Bykova, Elena; Dyadkin, Vadim; Baumann, Dominik; Schnick, Wolfgang; Dubrovinsky, Leonid; Dubrovinskaia, Natalia; Acta Crystallographica Section E 71 (2015) 1325–1327; doi:10.1107/S205698901501899X

data_2241204
_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      tetragonal
_space_group_IT_number           122
_space_group_name_Hall           'I -4 2bw'
_space_group_name_H-M_alt        'I -4 2 d'
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6135(2)
_cell_length_b                   4.6135(2)
_cell_length_c                   6.9991(5)
_cell_measurement_reflns_used    431
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1970
_cell_measurement_theta_min      5.2760
_cell_volume                     148.972(14)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2014/7 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            445
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.268
_diffrn_reflns_theta_min         5.293
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.719
_exptl_crystal_description       prism
_exptl_crystal_F_000             120
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.284
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.453
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         92
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.453
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0159
_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/[\s^2^(Fo^2^)+(0.0229P)^2^+0.0508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0429
_refine_ls_wR_factor_ref         0.0429
_reflns_number_gt                92
_reflns_number_total             92
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5203sup1.cif
_cod_data_source_block           cri-PON
_cod_original_cell_volume        148.972(17)
_cod_database_code               2241204
_shelx_hkl_checksum              65181
_shelx_res_checksum              14514
_cod_database_fobs_code 2241204