data_global
# start Validation Reply Form
_vrf_PLAT029_I
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.913
RESPONSE: Data were measured up to a theta value of 40.1 degrees.
Some of the high-angle reflections could not be measured with a
100% coverage (Acta Crystallographica requires a 100% coverage only for
data sets where sin(theta/lambda) = 0.6, i.e. 25.24 degree for MoK\a).
However, the data-to-parameter ratio of this structure refinement is
> 40. Therefore the missing high-angle reflections are irrelevant for
the validity of the model.
;
# end Validation Reply Form
_audit_update_record
;
;
_publ_contact_author_name
;
Matthias Weil
;
_publ_contact_author_address
;
Institute for Chemical Technologies and Analytics
Division of Structural Chemistry
Vienna University of Technology
Getreidemarkt 9/164-SC
A-1060 Vienna
Austria
;
_publ_contact_author_phone '+43 1 58801 17122'
_publ_contact_author_fax '+43 1 58801 17199'
_publ_contact_author_email 'mweil@mail.zserv.tuwien.ac.at'
_publ_contact_letter
;
;
_publ_requested_journal
;
;
_publ_requested_category EI
_publ_requested_coeditor_name ?
_journal_date_recd_electronic ?
_journal_date_to_coeditor ?
_journal_date_from_coeditor ?
_journal_date_accepted ?
_journal_date_printers_first ?
_journal_date_printers_final ?
_journal_date_proofs_out ?
_journal_date_proofs_in ?
_journal_coeditor_name ?
_journal_coeditor_code ?
_journal_paper_category ?
_journal_coeditor_notes ?
_journal_techeditor_code ?
_iucr_compatibility_tag ?
_journal_techeditor_notes ?
_journal_coden_ASTM ?
_journal_name_full ?
_journal_year ?
_journal_volume ?
_journal_issue ?
_journal_page_first ?
_journal_page_last ?
_journal_suppl_publ_number ?
_journal_suppl_publ_pages ?
_publ_section_title
;
The crystal structure of BaPO3F revisited -
a combined X-ray diffraction and ^19^F, ^31^P
solid-state MAS NMR study
;
loop_
_publ_author_name
_publ_author_address
'Weil, Matthias'
;
Institute for Chemical Technologies and Analytics
Division of Structural Chemistry
Vienna University of Technology
Getreidemarkt 9/164-SC
A-1060 Vienna
Austria
;
'St\"oger, Berthold'
;
Institute for Chemical Technologies and Analytics
Division of Structural Chemistry
Vienna University of Technology
Getreidemarkt 9/164-SC
A-1060 Vienna
Austria
;
'Skibstedt, J\%orgen'
;
Instrument Centre for Solid-State NMR Spectroscopy
Department of Chemistry and Interdisciplinary Nanoscience Center (iNANO)
Aarhus University
Langelandsgade 140
DK-8000 Aarhus C
Denmark
;
_publ_section_synopsis
;
?
;
_publ_section_abstract
;
;
_publ_section_comment
;
;
_publ_section_exptl_refinement
;
;
_publ_section_references
;
Bruker (2007). SMART, SAINT and SADABS.
Bruker AXS Inc., Madison, Wisconsin, USA.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.
Westrip, S. P. (2010). J. Appl. Cryst. 43, 920--925.
;
_publ_section_figure_captions
;
;
_publ_section_acknowledgements
;
;
data_BaPO3Fmdo1
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
Barium monofluorophosphate
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum
'Ba F O3 P'
_chemical_formula_weight 235.31
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'O' 'O' 0.0106 0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'F' 'F' 0.0171 0.0103
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'P' 'P' 0.1023 0.0942
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Ba' 'Ba' -0.3244 2.2819
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting 'monoclinic'
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_space_group_name_Hall '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 11.3105(7)
_cell_length_b 8.6934(5)
_cell_length_c 9.2231(4)
_cell_angle_alpha 90.00
_cell_angle_beta 127.819(3)
_cell_angle_gamma 90.00
_cell_volume 716.39(7)
_cell_formula_units_Z 8
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 8015
_cell_measurement_theta_min 3.269
_cell_measurement_theta_max 38.383
_exptl_crystal_description rhomb
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.10
_exptl_crystal_size_mid 0.04
_exptl_crystal_size_min 0.02
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 4.364
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 832
_exptl_absorpt_coefficient_mu 11.401
_exptl_absorpt_correction_type 'multi-scan'
_exptl_absorpt_correction_T_min 0.4074
_exptl_absorpt_correction_T_max 0.7875
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2008)
;
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker ApexII CCD'
_diffrn_measurement_method '\w- and \f-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number 0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time .
_diffrn_standards_decay_% ?
_diffrn_reflns_number 21766
_diffrn_reflns_av_R_equivalents 0.0435
_diffrn_reflns_av_sigmaI/netI 0.0509
_diffrn_reflns_limit_h_min -20
_diffrn_reflns_limit_h_max 19
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_theta_min 2.28
_diffrn_reflns_theta_max 40.09
_reflns_number_total 4146
_reflns_number_gt 2865
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'Apex2 (Bruker, 2008)'
_computing_cell_refinement 'Apex2 (Bruker, 2008)'
_computing_data_reduction 'Apex2 (Bruker, 2008)'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics ?
_computing_publication_material ?
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+2.2535P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens ?
_refine_ls_hydrogen_treatment ?
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 4146
_refine_ls_number_parameters 110
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0763
_refine_ls_R_factor_gt 0.0363
_refine_ls_wR_factor_ref 0.0886
_refine_ls_wR_factor_gt 0.0739
_refine_ls_goodness_of_fit_ref 1.044
_refine_ls_restrained_S_all 1.044
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
BaA Ba 0.06688(4) 0.32227(4) 0.35756(4) 0.01530(8) Uani 1 1 d . . .
BaB Ba -0.47134(4) 0.17698(4) -0.16359(4) 0.01507(8) Uani 1 1 d . . .
P1 P -0.2219(2) 0.05921(14) 0.2990(2) 0.0144(2) Uani 1 1 d . . .
P2 P 0.2785(2) 0.42889(14) 0.8105(2) 0.0146(2) Uani 1 1 d . . .
F1 F -0.1426(7) 0.1787(4) 0.4639(4) 0.0268(8) Uani 1 1 d . . .
F2 F 0.3272(7) 0.5914(4) 0.9090(6) 0.0321(8) Uani 1 1 d . . .
O1A O -0.1664(8) 0.0978(6) 0.1921(11) 0.0189(12) Uani 1 1 d . . .
O1B O -0.3861(8) 0.0943(6) 0.1969(12) 0.0209(13) Uani 1 1 d . . .
O2 O -0.1736(8) -0.0972(5) 0.3843(6) 0.0260(10) Uani 1 1 d . . .
O3A O 0.1107(7) 0.4275(7) 0.6963(12) 0.0222(13) Uani 1 1 d . . .
O3B O 0.3348(7) 0.4327(6) 0.6982(11) 0.0176(11) Uani 1 1 d . . .
O4 O 0.3547(7) 0.3131(5) 0.9604(5) 0.0220(8) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
BaA 0.01452(18) 0.01200(13) 0.02002(15) 0.00006(12) 0.01092(12) 0.00029(12)
BaB 0.01671(19) 0.01137(13) 0.01887(15) 0.00005(12) 0.01180(12) 0.00001(12)
P1 0.0142(8) 0.0141(5) 0.0172(6) 0.0012(4) 0.0108(7) 0.0010(7)
P2 0.0149(9) 0.0129(5) 0.0190(7) -0.0008(4) 0.0119(7) -0.0001(7)
F1 0.027(3) 0.0315(18) 0.0161(15) -0.0099(17) 0.010(2) -0.009(4)
F2 0.032(3) 0.0217(16) 0.041(2) -0.0132(15) 0.021(3) -0.009(2)
O1A 0.018(3) 0.023(3) 0.023(3) -0.003(2) 0.016(3) 0.0004(19)
O1B 0.018(3) 0.018(2) 0.032(4) -0.002(2) 0.018(3) 0.0012(19)
O2 0.031(3) 0.0198(18) 0.030(2) 0.0106(16) 0.021(3) 0.011(2)
O3A 0.011(2) 0.028(3) 0.028(4) 0.004(2) 0.013(3) 0.005(2)
O3B 0.014(2) 0.016(2) 0.025(3) -0.001(2) 0.013(2) -0.0009(17)
O4 0.017(3) 0.028(2) 0.0156(17) 0.009(2) 0.008(3) 0.003(3)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
BaA O2 2.726(4) 3_556 ?
BaA O3A 2.791(6) 3_566 ?
BaA O1A 2.801(5) 2 ?
BaA O3A 2.842(6) 4_565 ?
BaA O1A 2.856(6) . ?
BaA F1 2.872(3) 4_565 ?
BaA O3B 2.881(7) . ?
BaA O3A 2.991(8) . ?
BaA O4 3.016(7) 4_565 ?
BaA O2 3.198(7) 2 ?
BaB F2 2.744(4) 3_566 ?
BaB O4 2.745(4) 4_464 ?
BaB O3B 2.757(5) 2_545 ?
BaB O1B 2.765(6) 3_455 ?
BaB O3B 2.819(6) 1_454 ?
BaB O1B 2.839(6) 4_565 ?
BaB O1B 2.928(8) . ?
BaB O1A 3.042(8) . ?
BaB O4 3.056(7) 1_454 ?
BaB O2 3.275(8) 3_455 ?
P1 O1A 1.496(6) . ?
P1 O2 1.496(4) . ?
P1 O1B 1.512(6) . ?
P1 F1 1.589(3) . ?
P2 O4 1.486(4) . ?
P2 O3A 1.504(6) . ?
P2 O3B 1.512(6) . ?
P2 F2 1.585(4) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 BaA O3A 126.9(2) 3_556 3_566 ?
O2 BaA O1A 138.5(2) 3_556 2 ?
O3A BaA O1A 67.78(11) 3_566 2 ?
O2 BaA O3A 77.46(19) 3_556 4_565 ?
O3A BaA O3A 147.12(4) 3_566 4_565 ?
O1A BaA O3A 110.57(18) 2 4_565 ?
O2 BaA O1A 75.3(2) 3_556 . ?
O3A BaA O1A 96.26(18) 3_566 . ?
O1A BaA O1A 145.98(8) 2 . ?
O3A BaA O1A 66.35(10) 4_565 . ?
O2 BaA F1 133.03(13) 3_556 4_565 ?
O3A BaA F1 80.3(2) 3_566 4_565 ?
O1A BaA F1 84.18(19) 2 4_565 ?
O3A BaA F1 67.01(19) 4_565 4_565 ?
O1A BaA F1 63.05(18) . 4_565 ?
O2 BaA O3B 71.36(17) 3_556 . ?
O3A BaA O3B 95.5(2) 3_566 . ?
O1A BaA O3B 68.5(2) 2 . ?
O3A BaA O3B 114.90(19) 4_565 . ?
O1A BaA O3B 145.1(2) . . ?
F1 BaA O3B 151.69(17) 4_565 . ?
O2 BaA O3A 66.80(16) 3_556 . ?
O3A BaA O3A 65.6(3) 3_566 . ?
O1A BaA O3A 94.78(18) 2 . ?
O3A BaA O3A 144.1(2) 4_565 . ?
O1A BaA O3A 105.91(18) . . ?
F1 BaA O3A 143.27(18) 4_565 . ?
O3B BaA O3A 50.89(11) . . ?
O2 BaA O4 68.3(2) 3_556 4_565 ?
O3A BaA O4 151.68(15) 3_566 4_565 ?
O1A BaA O4 85.45(15) 2 4_565 ?
O3A BaA O4 50.62(15) 4_565 4_565 ?
O1A BaA O4 111.53(13) . 4_565 ?
F1 BaA O4 106.93(15) 4_565 4_565 ?
O3B BaA O4 64.92(12) . 4_565 ?
O3A BaA O4 109.59(14) . 4_565 ?
O2 BaA O2 127.7(2) 3_556 2 ?
O3A BaA O2 104.09(17) 3_566 2 ?
O1A BaA O2 48.50(14) 2 2 ?
O3A BaA O2 62.65(15) 4_565 2 ?
O1A BaA O2 113.39(15) . 2 ?
F1 BaA O2 59.36(18) 4_565 2 ?
O3B BaA O2 95.34(15) . 2 ?
O3A BaA O2 140.36(13) . 2 ?
O4 BaA O2 60.55(14) 4_565 2 ?
F2 BaB O4 130.34(12) 3_566 4_464 ?
F2 BaB O3B 125.7(2) 3_566 2_545 ?
O4 BaB O3B 84.1(2) 4_464 2_545 ?
F2 BaB O1B 136.1(2) 3_566 3_455 ?
O4 BaB O1B 88.2(2) 4_464 3_455 ?
O3B BaB O1B 70.13(11) 2_545 3_455 ?
F2 BaB O3B 72.39(19) 3_566 1_454 ?
O4 BaB O3B 69.37(19) 4_464 1_454 ?
O3B BaB O3B 152.96(3) 2_545 1_454 ?
O1B BaB O3B 112.55(16) 3_455 1_454 ?
F2 BaB O1B 71.6(2) 3_566 4_565 ?
O4 BaB O1B 65.5(2) 4_464 4_565 ?
O3B BaB O1B 96.73(16) 2_545 4_565 ?
O1B BaB O1B 152.10(7) 3_455 4_565 ?
O3B BaB O1B 68.20(11) 1_454 4_565 ?
F2 BaB O1B 66.37(15) 3_566 . ?
O4 BaB O1B 157.55(19) 4_464 . ?
O3B BaB O1B 97.15(19) 2_545 . ?
O1B BaB O1B 71.4(3) 3_455 . ?
O3B BaB O1B 109.29(19) 1_454 . ?
O1B BaB O1B 136.0(2) 4_565 . ?
F2 BaB O1A 63.73(15) 3_566 . ?
O4 BaB O1A 146.07(19) 4_464 . ?
O3B BaB O1A 66.8(2) 2_545 . ?
O1B BaB O1A 97.2(2) 3_455 . ?
O3B BaB O1A 136.0(2) 1_454 . ?
O1B BaB O1A 99.9(2) 4_565 . ?
O1B BaB O1A 49.74(10) . . ?
F2 BaB O4 65.0(2) 3_566 1_454 ?
O4 BaB O4 109.5(2) 4_464 1_454 ?
O3B BaB O4 151.21(14) 2_545 1_454 ?
O1B BaB O4 84.63(15) 3_455 1_454 ?
O3B BaB O4 50.45(14) 1_454 1_454 ?
O1B BaB O4 111.95(14) 4_565 1_454 ?
O1B BaB O4 60.60(12) . 1_454 ?
O1A BaB O4 104.38(13) . 1_454 ?
F2 BaB O2 123.1(2) 3_566 3_455 ?
O4 BaB O2 64.26(18) 4_464 3_455 ?
O3B BaB O2 108.99(15) 2_545 3_455 ?
O1B BaB O2 48.79(15) 3_455 3_455 ?
O3B BaB O2 64.45(13) 1_454 3_455 ?
O1B BaB O2 119.63(17) 4_565 3_455 ?
O1B BaB O2 94.48(15) . 3_455 ?
O1A BaB O2 140.32(13) . 3_455 ?
O4 BaB O2 59.28(13) 1_454 3_455 ?
O1A P1 O2 112.7(4) . . ?
O1A P1 O1B 113.3(2) . . ?
O2 P1 O1B 115.1(4) . . ?
O1A P1 F1 105.4(3) . . ?
O2 P1 F1 106.3(2) . . ?
O1B P1 F1 102.8(4) . . ?
O4 P2 O3A 114.1(4) . . ?
O4 P2 O3B 113.9(4) . . ?
O3A P2 O3B 113.7(2) . . ?
O4 P2 F2 105.7(2) . . ?
O3A P2 F2 104.7(4) . . ?
O3B P2 F2 103.2(4) . . ?
P1 F1 BaA 138.8(2) . 4_566 ?
P2 F2 BaB 163.7(3) . 3_566 ?
P1 O1A BaA 106.8(3) . 2_545 ?
P1 O1A BaA 115.1(4) . . ?
BaA O1A BaA 109.84(19) 2_545 . ?
P1 O1A BaB 96.0(3) . . ?
BaA O1A BaB 108.7(2) 2_545 . ?
BaA O1A BaB 119.1(2) . . ?
P1 O1B BaB 107.9(3) . 3_455 ?
P1 O1B BaB 119.2(4) . 4_566 ?
BaB O1B BaB 108.11(18) 3_455 4_566 ?
P1 O1B BaB 100.4(3) . . ?
BaB O1B BaB 108.6(3) 3_455 . ?
BaB O1B BaB 112.1(2) 4_566 . ?
P1 O2 BaA 159.2(3) . 3_556 ?
P1 O2 BaA 90.3(3) . 2_545 ?
BaA O2 BaA 107.33(18) 3_556 2_545 ?
P1 O2 BaB 87.3(3) . 3_455 ?
BaA O2 BaB 96.2(2) 3_556 3_455 ?
BaA O2 BaB 111.32(14) 2_545 3_455 ?
P2 O3A BaA 125.5(3) . 3_566 ?
P2 O3A BaA 100.9(3) . 4_566 ?
BaA O3A BaA 110.56(19) 3_566 4_566 ?
P2 O3A BaA 93.6(3) . . ?
BaA O3A BaA 114.4(3) 3_566 . ?
BaA O3A BaA 110.0(2) 4_566 . ?
P2 O3B BaB 126.7(3) . 2 ?
P2 O3B BaB 102.1(3) . 1_656 ?
BaB O3B BaB 108.93(18) 2 1_656 ?
P2 O3B BaA 97.8(3) . . ?
BaB O3B BaA 114.8(3) 2 . ?
BaB O3B BaA 103.69(18) 1_656 . ?
P2 O4 BaB 135.4(2) . 4_667 ?
P2 O4 BaA 94.2(3) . 4_566 ?
BaB O4 BaA 102.06(18) 4_667 4_566 ?
P2 O4 BaB 93.0(3) . 1_656 ?
BaB O4 BaB 111.0(2) 4_667 1_656 ?
BaA O4 BaB 123.36(14) 4_566 1_656 ?
_diffrn_measured_fraction_theta_max 0.913
_diffrn_reflns_theta_full 40.09
_diffrn_measured_fraction_theta_full 0.913
_refine_diff_density_max 4.910
_refine_diff_density_min -2.718
_refine_diff_density_rms 0.390
_iucr_refine_instructions_details
;
TITL BaPO3F_MDO1
CELL 0.71073 11.3105 8.6934 9.2231 90.000 127.819 90.000
ZERR 8 0.0007 0.0005 0.0004 0.000 0.003 0.000
LATT 1
SYMM - X , 0.50000 + Y , 0.50000 - Z
SFAC O F P Ba
UNIT 24 8 8 8
TEMP 23
L.S. 5
FMAP 2
PLAN 20
ACTA
TWIN -1 0 0 0 1 0 1 0 1
conn 50 6.0 $F
WGHT 0.036900 2.253500
BASF 0.48818
FVAR 0.06927
BA1 4 0.066884 0.322271 0.357565 11.00000 0.01452 0.01200 =
0.02002 0.00006 0.01092 0.00029
BA2 4 -0.471338 0.176980 -0.163595 11.00000 0.01671 0.01137 =
0.01887 0.00005 0.01180 0.00001
P1 3 -0.221862 0.059211 0.299036 11.00000 0.01418 0.01414 =
0.01717 0.00124 0.01081 0.00098
P2 3 0.278530 0.428887 0.810461 11.00000 0.01494 0.01290 =
0.01896 -0.00081 0.01195 -0.00014
F1 2 -0.142582 0.178714 0.463923 11.00000 0.02666 0.03148 =
0.01611 -0.00994 0.00993 -0.00869
F2 2 0.327237 0.591427 0.909031 11.00000 0.03211 0.02170 =
0.04061 -0.01320 0.02132 -0.00945
O1 1 -0.166406 0.097844 0.192079 11.00000 0.01845 0.02312 =
0.02262 -0.00275 0.01637 0.00042
O2 1 -0.173593 -0.097195 0.384282 11.00000 0.03116 0.01983 =
0.03045 0.01063 0.02067 0.01088
O3 1 -0.386111 0.094282 0.196932 11.00000 0.01815 0.01775 =
0.03240 -0.00235 0.01833 0.00120
O4 1 0.354731 0.313055 0.960421 11.00000 0.01748 0.02820 =
0.01564 0.00858 0.00772 0.00264
O5 1 0.110685 0.427508 0.696289 11.00000 0.01120 0.02849 =
0.02792 0.00437 0.01258 0.00528
O6 1 0.334814 0.432728 0.698178 11.00000 0.01427 0.01578 =
0.02473 -0.00069 0.01297 -0.00088
HKLF 4 1 1.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.5000 0.5000 0.0000
REM BaPO3F_MDO1
REM R1 = 0.0363 for 2865 Fo > 4sig(Fo) and 0.0763 for all 4146 data
REM 110 parameters refined using 0 restraints
END
WGHT 0.0369 2.2539
REM Highest difference peak 4.910, deepest hole -2.719, 1-sigma level 0.390
Q1 1 0.0219 0.3194 0.2584 11.00000 0.05 4.91
Q2 1 -0.4237 0.1851 -0.0581 11.00000 0.05 4.58
Q3 1 -0.5206 0.1770 -0.2643 11.00000 0.05 3.61
Q4 1 0.1156 0.3228 0.4639 11.00000 0.05 3.32
Q5 1 -0.1800 0.0472 0.3970 11.00000 0.05 2.35
Q6 1 -0.4385 0.1118 -0.1024 11.00000 0.05 1.92
Q7 1 -0.5068 0.1125 -0.2233 11.00000 0.05 1.92
Q8 1 0.4079 0.3272 1.0303 11.00000 0.05 1.84
Q9 1 -0.1958 0.1717 0.3769 11.00000 0.05 1.59
Q10 1 0.3306 0.4207 0.9150 11.00000 0.05 1.46
Q11 1 -0.6116 0.1744 -0.3271 11.00000 0.05 1.45
Q12 1 -0.0642 0.3468 0.1912 11.00000 0.05 1.43
Q13 1 -0.5094 0.2424 -0.2235 11.00000 0.05 1.32
Q14 1 -0.4401 0.2499 -0.1000 11.00000 0.05 1.28
Q15 1 -0.2794 0.0625 0.1940 11.00000 0.05 1.23
Q16 1 -0.0110 0.4021 0.1896 11.00000 0.05 1.23
Q17 1 -0.0565 -0.0252 0.6391 11.00000 0.05 1.23
Q18 1 -0.1936 -0.0354 0.3536 11.00000 0.05 1.21
Q19 1 -0.5570 0.2413 -0.3423 11.00000 0.05 1.19
Q20 1 -0.0351 0.3219 0.2890 11.00000 0.05 1.19
;