data_LaNiPO 


# 1. Submission Details

_publ_contact_author
;
        Prof. Dirk Johrendt
        Department Chemie und Biochemie
        Ludwig-Maximilians-Universität München
        Butenandtstrasse 5 - 13 (D)
        D 81377 München
        Germany
;
_publ_contact_author_phone        '+49 89 2180 77430'
_publ_contact_author_fax          '+49 89 2180 77431'
_publ_contact_author_email        'Dirk.Johrendt@cup.uni-muenchen.de'
_publ_requested_journal           'Solid State Sciences'
_publ_section_title
;
        Synthesis, crystal structure and superconductivity of LaNiPO.
;

loop_
 _publ_author_name
 _publ_author_address
        'Marcus Tegel, Daniel Bichler and Dirk Johrendt'
;       
        Department Chemie und Biochemie
        Ludwig - Maximilians - Universität München
        Butenandtstrasse 5 - 13 (D)
        D 81377 München
        Germany
;


# 2. Crystal data
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 Lanthanum nickel phosphide oxide 
; 
_chemical_name_common             'Lanthanum nickel phosphide oxide' 
_chemical_melting_point           ? 
_chemical_formula_moiety          
'Ni P, La O' 
_chemical_formula_sum 
'La Ni O P' 
_chemical_formula_weight          244.59
 
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' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ni'  'Ni'   0.3393   1.1124 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'La'  'La'  -0.2871   2.4523 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'tetragonal' 
_symmetry_space_group_name_H-M    'P 4/n m m'
_symmetry_space_group_name_Hall   '-P 4a 2a'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y+1/2, z' 
 '-y+1/2, x, z' 
 'y, -x+1/2, z' 
 '-x, y+1/2, -z' 
 'x+1/2, -y, -z' 
 'y+1/2, x+1/2, -z' 
 '-y, -x, -z' 
 '-x, -y, -z' 
 'x-1/2, y-1/2, -z' 
 'y-1/2, -x, -z' 
 '-y, x-1/2, -z' 
 'x, -y-1/2, z' 
 '-x-1/2, y, z' 
 '-y-1/2, -x-1/2, z' 
 'y, x, z' 
 
_cell_length_a                    4.04530(10) 
_cell_length_b                    4.04530(10) 
_cell_length_c                    8.1054(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      132.640(7) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       1.5
_cell_measurement_theta_max       27.5
_cell_measurement_wavelength      0.7093
_cell_special_details
;
 All cell parameters were determined from a rietveld fit of LaNiPO powder.
 Powder data was recorded on a STOE STADI P powder diffractometer
 (MoKα1 radiation, Ge(111) monochromator, Si as external standard,
  rotating capillary sample holder with 0.1 mm in diameter)
 
 The cell lengths determined by the KappaCCD single crystal diffractometer are:
 a=4.03460(29); c=8.08340(50)
;

 
_exptl_crystal_description        platelet 
_exptl_crystal_colour             'metallic brown' 
_exptl_crystal_size_max           0.05 
_exptl_crystal_size_mid           0.04 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     6.124 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              216 
_exptl_absorpt_coefficient_mu     23.240 
_exptl_absorpt_correction_type    sphere 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details
;
 A spherical absorption correction was performed via SADABS 2.10
 (r * mu = 0.9370).
 Lambda/2 correction factor = 0.0015
 Ratio of minimum to maximum apparent transmission = 0.702822 
; 
 
_exptl_special_details 
; 
 The crystal was mounted on a quartz thread with super-glue.
; 
 
_diffrn_ambient_temperature       293
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'sealed tube' 
_diffrn_radiation_collimation     0.25
_diffrn_measurement_device_type   'KappaCCD'
_diffrn_measurement_device        '95mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean   9
_diffrn_radiation_monochromator   'vertically mounted graphite crystal'
_diffrn_measurement_method        'CCD; rotation images; thick slices'
_diffrn_standards_number          0 
_diffrn_standards_interval_count  0 
_diffrn_standards_interval_time   0 
_diffrn_standards_decay_%         0
_diffrn_reflns_number             581 
_diffrn_reflns_av_R_equivalents   0.0456 
_diffrn_reflns_av_sigmaI/netI     0.0220 
_diffrn_reflns_limit_h_min        -5 
_diffrn_reflns_limit_h_max        5 
_diffrn_reflns_limit_k_min        -5 
_diffrn_reflns_limit_k_max        5 
_diffrn_reflns_limit_l_min        -10 
_diffrn_reflns_limit_l_max        10 
_diffrn_reflns_theta_min          5.03 
_diffrn_reflns_theta_max          27.29 
_reflns_number_total              117 
_reflns_number_gt                 114 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction         
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ? 
_computing_publication_material   ?
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0453P)²+0.2393P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    none 
_refine_ls_hydrogen_treatment     none 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          117 
_refine_ls_number_parameters      11 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0274 
_refine_ls_R_factor_gt            0.0269 
_refine_ls_wR_factor_ref          0.0713 
_refine_ls_wR_factor_gt           0.0709 
_refine_ls_goodness_of_fit_ref    1.272 
_refine_ls_restrained_S_all       1.272 
_refine_ls_shift/su_max           0.000 
_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 
La1 La 0.2500 0.2500 0.15190(9) 0.0097(4) Uani 1 8 d S . . 
Ni1 Ni 0.7500 0.2500 0.5000 0.0168(5) Uani 1 8 d S . . 
P1 P 0.2500 0.2500 0.6257(5) 0.0144(9) Uani 1 8 d S . . 
O1 O 0.7500 0.2500 0.0000 0.0101(19) Uani 1 8 d S . . 
 
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 
La1 0.0087(4) 0.0087(4) 0.0116(5) 0.000 0.000 0.000 
Ni1 0.0179(7) 0.0179(7) 0.0147(8) 0.000 0.000 0.000 
P1 0.0134(13) 0.0134(13) 0.0164(17) 0.000 0.000 0.000 
O1 0.010(3) 0.010(3) 0.010(4) 0.000 0.000 0.000 
 
_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 
La1 O1 2.3679(4) 9_655 ? 
La1 O1 2.3679(4) 1_455 ? 
La1 O1 2.3679(4) 9_665 ? 
La1 O1 2.3679(4) . ? 
La1 P1 3.381(2) 9_666 ? 
La1 P1 3.381(2) 9_566 ? 
La1 P1 3.381(2) 9_656 ? 
La1 P1 3.381(2) 9_556 ? 
La1 Ni1 3.4716(6) . ? 
La1 Ni1 3.4716(6) 9_666 ? 
La1 Ni1 3.4716(6) 9_656 ? 
La1 Ni1 3.4716(6) 1_455 ? 
Ni1 P1 2.2649(18) . ? 
Ni1 P1 2.2649(18) 9_656 ? 
Ni1 P1 2.2649(18) 1_655 ? 
Ni1 P1 2.2649(18) 9_666 ? 
Ni1 Ni1 2.8605(1) 9_766 ? 
Ni1 Ni1 2.8605(1) 9_656 ? 
Ni1 Ni1 2.8605(1) 9_666 ? 
Ni1 Ni1 2.8605(1) 9_756 ? 
Ni1 La1 3.4716(6) 9_666 ? 
Ni1 La1 3.4716(6) 9_656 ? 
Ni1 La1 3.4716(6) 1_655 ? 
P1 Ni1 2.2649(18) 9_656 ? 
P1 Ni1 2.2649(18) 1_455 ? 
P1 Ni1 2.2649(18) 9_666 ? 
P1 La1 3.381(2) 9_666 ? 
P1 La1 3.381(2) 9_656 ? 
P1 La1 3.381(2) 9_556 ? 
P1 La1 3.381(2) 9_566 ? 
O1 La1 2.3679(4) 9_655 ? 
O1 La1 2.3679(4) 1_655 ? 
O1 La1 2.3679(4) 9_665 ? 
 
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 
O1 La1 O1 74.314(13) 9_655 1_455 ? 
O1 La1 O1 117.34(3) 9_655 9_665 ? 
O1 La1 O1 74.314(13) 1_455 9_665 ? 
O1 La1 O1 74.314(13) 9_655 . ? 
O1 La1 O1 117.34(3) 1_455 . ? 
O1 La1 O1 74.314(13) 9_665 . ? 
O1 La1 P1 142.018(11) 9_655 9_666 ? 
O1 La1 P1 142.018(11) 1_455 9_666 ? 
O1 La1 P1 76.48(4) 9_665 9_666 ? 
O1 La1 P1 76.48(4) . 9_666 ? 
O1 La1 P1 142.018(11) 9_655 9_566 ? 
O1 La1 P1 76.48(4) 1_455 9_566 ? 
O1 La1 P1 76.48(4) 9_665 9_566 ? 
O1 La1 P1 142.018(11) . 9_566 ? 
P1 La1 P1 73.49(6) 9_666 9_566 ? 
O1 La1 P1 76.48(4) 9_655 9_656 ? 
O1 La1 P1 142.018(11) 1_455 9_656 ? 
O1 La1 P1 142.018(11) 9_665 9_656 ? 
O1 La1 P1 76.48(4) . 9_656 ? 
P1 La1 P1 73.49(6) 9_666 9_656 ? 
P1 La1 P1 115.57(12) 9_566 9_656 ? 
O1 La1 P1 76.48(4) 9_655 9_556 ? 
O1 La1 P1 76.48(4) 1_455 9_556 ? 
O1 La1 P1 142.018(11) 9_665 9_556 ? 
O1 La1 P1 142.018(11) . 9_556 ? 
P1 La1 P1 115.57(12) 9_666 9_556 ? 
P1 La1 P1 73.49(6) 9_566 9_556 ? 
P1 La1 P1 73.49(6) 9_656 9_556 ? 
O1 La1 Ni1 114.998(9) 9_655 . ? 
O1 La1 Ni1 156.97(2) 1_455 . ? 
O1 La1 Ni1 114.998(9) 9_665 . ? 
O1 La1 Ni1 85.694(8) . . ? 
P1 La1 Ni1 38.57(4) 9_666 . ? 
P1 La1 Ni1 85.14(6) 9_566 . ? 
P1 La1 Ni1 38.57(4) 9_656 . ? 
P1 La1 Ni1 85.14(6) 9_556 . ? 
O1 La1 Ni1 156.97(2) 9_655 9_666 ? 
O1 La1 Ni1 114.998(9) 1_455 9_666 ? 
O1 La1 Ni1 85.694(8) 9_665 9_666 ? 
O1 La1 Ni1 114.998(9) . 9_666 ? 
P1 La1 Ni1 38.57(5) 9_666 9_666 ? 
P1 La1 Ni1 38.57(4) 9_566 9_666 ? 
P1 La1 Ni1 85.14(6) 9_656 9_666 ? 
P1 La1 Ni1 85.14(6) 9_556 9_666 ? 
Ni1 La1 Ni1 48.659(9) . 9_666 ? 
O1 La1 Ni1 85.694(8) 9_655 9_656 ? 
O1 La1 Ni1 114.998(9) 1_455 9_656 ? 
O1 La1 Ni1 156.97(2) 9_665 9_656 ? 
O1 La1 Ni1 114.998(9) . 9_656 ? 
P1 La1 Ni1 85.14(6) 9_666 9_656 ? 
P1 La1 Ni1 85.14(6) 9_566 9_656 ? 
P1 La1 Ni1 38.57(4) 9_656 9_656 ? 
P1 La1 Ni1 38.57(4) 9_556 9_656 ? 
Ni1 La1 Ni1 48.659(9) . 9_656 ? 
Ni1 La1 Ni1 71.272(14) 9_666 9_656 ? 
O1 La1 Ni1 114.998(9) 9_655 1_455 ? 
O1 La1 Ni1 85.694(8) 1_455 1_455 ? 
O1 La1 Ni1 114.998(9) 9_665 1_455 ? 
O1 La1 Ni1 156.97(2) . 1_455 ? 
P1 La1 Ni1 85.14(6) 9_666 1_455 ? 
P1 La1 Ni1 38.57(4) 9_566 1_455 ? 
P1 La1 Ni1 85.14(6) 9_656 1_455 ? 
P1 La1 Ni1 38.57(4) 9_556 1_455 ? 
Ni1 La1 Ni1 71.272(14) . 1_455 ? 
Ni1 La1 Ni1 48.659(9) 9_666 1_455 ? 
Ni1 La1 Ni1 48.659(9) 9_656 1_455 ? 
P1 Ni1 P1 101.68(8) . 9_656 ? 
P1 Ni1 P1 126.51(18) . 1_655 ? 
P1 Ni1 P1 101.68(7) 9_656 1_655 ? 
P1 Ni1 P1 101.68(7) . 9_666 ? 
P1 Ni1 P1 126.51(18) 9_656 9_666 ? 
P1 Ni1 P1 101.68(8) 1_655 9_666 ? 
P1 Ni1 Ni1 129.16(4) . 9_766 ? 
P1 Ni1 Ni1 129.16(4) 9_656 9_766 ? 
P1 Ni1 Ni1 50.84(4) 1_655 9_766 ? 
P1 Ni1 Ni1 50.84(4) 9_666 9_766 ? 
P1 Ni1 Ni1 50.84(4) . 9_656 ? 
P1 Ni1 Ni1 50.84(4) 9_656 9_656 ? 
P1 Ni1 Ni1 129.16(4) 1_655 9_656 ? 
P1 Ni1 Ni1 129.16(4) 9_666 9_656 ? 
Ni1 Ni1 Ni1 180.0 9_766 9_656 ? 
P1 Ni1 Ni1 50.84(4) . 9_666 ? 
P1 Ni1 Ni1 129.16(4) 9_656 9_666 ? 
P1 Ni1 Ni1 129.16(4) 1_655 9_666 ? 
P1 Ni1 Ni1 50.84(4) 9_666 9_666 ? 
Ni1 Ni1 Ni1 90.0 9_766 9_666 ? 
Ni1 Ni1 Ni1 90.0 9_656 9_666 ? 
P1 Ni1 Ni1 129.16(4) . 9_756 ? 
P1 Ni1 Ni1 50.84(4) 9_656 9_756 ? 
P1 Ni1 Ni1 50.84(4) 1_655 9_756 ? 
P1 Ni1 Ni1 129.16(4) 9_666 9_756 ? 
Ni1 Ni1 Ni1 90.0 9_766 9_756 ? 
Ni1 Ni1 Ni1 90.0 9_656 9_756 ? 
Ni1 Ni1 Ni1 180.0 9_666 9_756 ? 
P1 Ni1 La1 81.11(9) . . ? 
P1 Ni1 La1 68.55(7) 9_656 . ? 
P1 Ni1 La1 152.38(9) 1_655 . ? 
P1 Ni1 La1 68.55(7) 9_666 . ? 
Ni1 Ni1 La1 114.329(4) 9_766 . ? 
Ni1 Ni1 La1 65.670(4) 9_656 . ? 
Ni1 Ni1 La1 65.671(4) 9_666 . ? 
Ni1 Ni1 La1 114.329(4) 9_756 . ? 
P1 Ni1 La1 68.55(7) . 9_666 ? 
P1 Ni1 La1 152.38(9) 9_656 9_666 ? 
P1 Ni1 La1 68.55(7) 1_655 9_666 ? 
P1 Ni1 La1 81.11(9) 9_666 9_666 ? 
Ni1 Ni1 La1 65.671(4) 9_766 9_666 ? 
Ni1 Ni1 La1 114.329(4) 9_656 9_666 ? 
Ni1 Ni1 La1 65.671(4) 9_666 9_666 ? 
Ni1 Ni1 La1 114.329(4) 9_756 9_666 ? 
La1 Ni1 La1 131.341(9) . 9_666 ? 
P1 Ni1 La1 68.55(7) . 9_656 ? 
P1 Ni1 La1 81.11(9) 9_656 9_656 ? 
P1 Ni1 La1 68.55(7) 1_655 9_656 ? 
P1 Ni1 La1 152.38(9) 9_666 9_656 ? 
Ni1 Ni1 La1 114.329(4) 9_766 9_656 ? 
Ni1 Ni1 La1 65.671(4) 9_656 9_656 ? 
Ni1 Ni1 La1 114.329(4) 9_666 9_656 ? 
Ni1 Ni1 La1 65.671(4) 9_756 9_656 ? 
La1 Ni1 La1 131.341(9) . 9_656 ? 
La1 Ni1 La1 71.272(14) 9_666 9_656 ? 
P1 Ni1 La1 152.38(9) . 1_655 ? 
P1 Ni1 La1 68.55(7) 9_656 1_655 ? 
P1 Ni1 La1 81.11(9) 1_655 1_655 ? 
P1 Ni1 La1 68.55(7) 9_666 1_655 ? 
Ni1 Ni1 La1 65.671(4) 9_766 1_655 ? 
Ni1 Ni1 La1 114.329(4) 9_656 1_655 ? 
Ni1 Ni1 La1 114.329(4) 9_666 1_655 ? 
Ni1 Ni1 La1 65.671(4) 9_756 1_655 ? 
La1 Ni1 La1 71.272(14) . 1_655 ? 
La1 Ni1 La1 131.341(9) 9_666 1_655 ? 
La1 Ni1 La1 131.341(9) 9_656 1_655 ? 
Ni1 P1 Ni1 78.32(7) 9_656 1_455 ? 
Ni1 P1 Ni1 126.52(18) 9_656 9_666 ? 
Ni1 P1 Ni1 78.32(7) 1_455 9_666 ? 
Ni1 P1 Ni1 78.32(7) 9_656 . ? 
Ni1 P1 Ni1 126.52(18) 1_455 . ? 
Ni1 P1 Ni1 78.32(7) 9_666 . ? 
Ni1 P1 La1 140.73(3) 9_656 9_666 ? 
Ni1 P1 La1 140.73(3) 1_455 9_666 ? 
Ni1 P1 La1 72.88(3) 9_666 9_666 ? 
Ni1 P1 La1 72.88(3) . 9_666 ? 
Ni1 P1 La1 72.88(3) 9_656 9_656 ? 
Ni1 P1 La1 140.73(3) 1_455 9_656 ? 
Ni1 P1 La1 140.73(3) 9_666 9_656 ? 
Ni1 P1 La1 72.88(3) . 9_656 ? 
La1 P1 La1 73.49(6) 9_666 9_656 ? 
Ni1 P1 La1 72.88(3) 9_656 9_556 ? 
Ni1 P1 La1 72.88(3) 1_455 9_556 ? 
Ni1 P1 La1 140.73(3) 9_666 9_556 ? 
Ni1 P1 La1 140.73(3) . 9_556 ? 
La1 P1 La1 115.57(12) 9_666 9_556 ? 
La1 P1 La1 73.49(6) 9_656 9_556 ? 
Ni1 P1 La1 140.73(3) 9_656 9_566 ? 
Ni1 P1 La1 72.88(3) 1_455 9_566 ? 
Ni1 P1 La1 72.88(3) 9_666 9_566 ? 
Ni1 P1 La1 140.73(3) . 9_566 ? 
La1 P1 La1 73.49(6) 9_666 9_566 ? 
La1 P1 La1 115.57(12) 9_656 9_566 ? 
La1 P1 La1 73.49(6) 9_556 9_566 ? 
La1 O1 La1 105.686(13) 9_655 1_655 ? 
La1 O1 La1 117.34(3) 9_655 9_665 ? 
La1 O1 La1 105.686(13) 1_655 9_665 ? 
La1 O1 La1 105.686(13) 9_655 . ? 
La1 O1 La1 117.34(3) 1_655 . ? 
La1 O1 La1 105.686(13) 9_665 . ? 
 
_diffrn_measured_fraction_theta_max    0.992 
_diffrn_reflns_theta_full              27.29 
_diffrn_measured_fraction_theta_full   0.992 
_refine_diff_density_max    2.572 
_refine_diff_density_min   -0.802 
_refine_diff_density_rms    0.347 

# start Validation Reply Form
_vrf_LaNiPO_GLOBAL
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       3.21.
RESPONSE: A spherical absorption correction was performed, which is only
an approximation for the lamina shape of the crystal.
;
# end Validation Reply Form
