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_2241203
_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
;
<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      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       '\f 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
;
(<i>CrysAlis PRO</i>; 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/[\s^2^(Fo^2^)+(0.0540P)^2^+4.3556P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_hkl_checksum              60700
_shelx_res_checksum              92458
_cod_database_fobs_code 2241203