data_CeCoPO 


# 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 
; 
 Cerium cobalt phosphide oxide
; 
_chemical_name_common             'Cerium cobalt phosphide oxide' 
_chemical_melting_point           ? 
_chemical_formula_moiety          'Ce Co O P' 
_chemical_formula_sum 
 'Ce Co O P' 
_chemical_formula_weight          246.02
 
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' 
 'Co'  'Co'   0.3494   0.9721 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ce'  'Ce'  -0.2486   2.6331 
 '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                    3.9213(7) 
_cell_length_b                    3.9213(7) 
_cell_length_c                    8.219(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      126.38(7) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
_cell_special_details
;
 All cell parameters were taken from powder data published by B. Zimmer et al.
 in Journal of Alloys and Compounds 229 (1995) 238-242.

 The cell lengths determined by the STOE IPDS single crystal diffractometer are:
 a=3.9217(5); c=8.2088(13)
; 

_exptl_crystal_description        platelet 
_exptl_crystal_colour             'metallic black'
_exptl_crystal_size_max           0.0942 
_exptl_crystal_size_mid           0.0512 
_exptl_crystal_size_min           0.0074 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     6.465 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              216 
_exptl_absorpt_coefficient_mu     24.612 
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.1612 
_exptl_absorpt_correction_T_max   0.7965 
_exptl_absorpt_process_details    'X-RED32 v. 1.03, STOE & Cie GmbH, 2002'
 
_exptl_special_details 
; 
 The crystal was mounted on a quartz thread with super-glue.
;
 
_diffrn_ambient_temperature       293(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   'STOE IPDS' 
_diffrn_measurement_method        'oscillation' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          0 
_diffrn_standards_interval_count  0 
_diffrn_standards_interval_time   0 
_diffrn_standards_decay_%         0
_diffrn_reflns_number             1464 
_diffrn_reflns_av_R_equivalents   0.0714 
_diffrn_reflns_av_sigmaI/netI     0.0271 
_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        -11 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          4.96 
_diffrn_reflns_theta_max          30.14 
_reflns_number_total              137 
_reflns_number_gt                 133 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Stoe IPDS Software, 1998' 
_computing_cell_refinement        'Stoe IPDS Software, 1998' 
_computing_data_reduction         'Stoe IPDS Software, 1998' 
_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)+(0.0348P)²+0.0000P] 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          137 
_refine_ls_number_parameters      11 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0232 
_refine_ls_R_factor_gt            0.0225 
_refine_ls_wR_factor_ref          0.0524 
_refine_ls_wR_factor_gt           0.0522 
_refine_ls_goodness_of_fit_ref    1.190 
_refine_ls_restrained_S_all       1.190 
_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 
Ce1 Ce 0.2500 0.2500 0.15222(6) 0.0066(2) Uani 1 8 d S . . 
Co1 Co 0.7500 0.2500 0.5000 0.0080(3) Uani 1 8 d S . . 
P1 P 0.2500 0.2500 0.6366(3) 0.0079(5) Uani 1 8 d S . . 
O1 O 0.7500 0.2500 0.0000 0.0075(12) 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 
Ce1 0.0046(2) 0.0046(2) 0.0104(3) 0.000 0.000 0.000 
Co1 0.0061(4) 0.0061(4) 0.0118(6) 0.000 0.000 0.000 
P1 0.0059(7) 0.0059(7) 0.0120(13) 0.000 0.000 0.000 
O1 0.0035(15) 0.0035(15) 0.015(3) 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 
Ce1 O1 2.3258(5) 9_655 ? 
Ce1 O1 2.3258(5) 1_455 ? 
Ce1 O1 2.3258(5) 9_665 ? 
Ce1 O1 2.3258(5) . ? 
Ce1 P1 3.2712(16) 9_666 ? 
Ce1 P1 3.2712(16) 9_566 ? 
Ce1 P1 3.2712(16) 9_556 ? 
Ce1 P1 3.2712(16) 9_656 ? 
Ce1 Co1 3.4662(12) . ? 
Ce1 Co1 3.4662(12) 9_666 ? 
Ce1 Co1 3.4662(12) 9_656 ? 
Ce1 Co1 3.4662(12) 1_455 ? 
Co1 P1 2.2594(14) . ? 
Co1 P1 2.2594(14) 9_656 ? 
Co1 P1 2.2594(14) 1_655 ? 
Co1 P1 2.2594(14) 9_666 ? 
Co1 Co1 2.7728(5) 9_766 ? 
Co1 Co1 2.7728(5) 9_656 ? 
Co1 Co1 2.7728(5) 9_666 ? 
Co1 Co1 2.7728(5) 9_756 ? 
Co1 Ce1 3.4662(12) 9_666 ? 
Co1 Ce1 3.4662(12) 9_656 ? 
Co1 Ce1 3.4662(12) 1_655 ? 
P1 Co1 2.2594(14) 9_656 ? 
P1 Co1 2.2594(14) 1_455 ? 
P1 Co1 2.2594(14) 9_666 ? 
P1 Ce1 3.2712(16) 9_666 ? 
P1 Ce1 3.2712(16) 9_566 ? 
P1 Ce1 3.2712(16) 9_556 ? 
P1 Ce1 3.2712(16) 9_656 ? 
O1 Ce1 2.3258(5) 9_655 ? 
O1 Ce1 2.3258(5) 1_655 ? 
O1 Ce1 2.3258(5) 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 Ce1 O1 73.181(16) 9_655 1_455 ? 
O1 Ce1 O1 114.92(3) 9_655 9_665 ? 
O1 Ce1 O1 73.181(16) 1_455 9_665 ? 
O1 Ce1 O1 73.181(16) 9_655 . ? 
O1 Ce1 O1 114.92(3) 1_455 . ? 
O1 Ce1 O1 73.181(16) 9_665 . ? 
O1 Ce1 P1 142.249(10) 9_655 9_666 ? 
O1 Ce1 P1 142.249(10) 1_455 9_666 ? 
O1 Ce1 P1 77.30(4) 9_665 9_666 ? 
O1 Ce1 P1 77.30(4) . 9_666 ? 
O1 Ce1 P1 142.249(10) 9_655 9_566 ? 
O1 Ce1 P1 77.30(4) 1_455 9_566 ? 
O1 Ce1 P1 77.30(4) 9_665 9_566 ? 
O1 Ce1 P1 142.249(10) . 9_566 ? 
P1 Ce1 P1 73.65(4) 9_666 9_566 ? 
O1 Ce1 P1 77.30(4) 9_655 9_556 ? 
O1 Ce1 P1 77.30(4) 1_455 9_556 ? 
O1 Ce1 P1 142.249(10) 9_665 9_556 ? 
O1 Ce1 P1 142.249(10) . 9_556 ? 
P1 Ce1 P1 115.91(9) 9_666 9_556 ? 
P1 Ce1 P1 73.65(4) 9_566 9_556 ? 
O1 Ce1 P1 77.30(4) 9_655 9_656 ? 
O1 Ce1 P1 142.249(10) 1_455 9_656 ? 
O1 Ce1 P1 142.249(10) 9_665 9_656 ? 
O1 Ce1 P1 77.30(4) . 9_656 ? 
P1 Ce1 P1 73.65(4) 9_666 9_656 ? 
P1 Ce1 P1 115.91(9) 9_566 9_656 ? 
P1 Ce1 P1 73.65(4) 9_556 9_656 ? 
O1 Ce1 Co1 116.333(17) 9_655 . ? 
O1 Ce1 Co1 156.989(16) 1_455 . ? 
O1 Ce1 Co1 116.333(17) 9_665 . ? 
O1 Ce1 Co1 88.09(3) . . ? 
P1 Ce1 Co1 39.05(3) 9_666 . ? 
P1 Ce1 Co1 84.35(5) 9_566 . ? 
P1 Ce1 Co1 84.35(5) 9_556 . ? 
P1 Ce1 Co1 39.05(3) 9_656 . ? 
O1 Ce1 Co1 156.989(16) 9_655 9_666 ? 
O1 Ce1 Co1 116.333(17) 1_455 9_666 ? 
O1 Ce1 Co1 88.09(3) 9_665 9_666 ? 
O1 Ce1 Co1 116.333(17) . 9_666 ? 
P1 Ce1 Co1 39.05(3) 9_666 9_666 ? 
P1 Ce1 Co1 39.05(3) 9_566 9_666 ? 
P1 Ce1 Co1 84.35(5) 9_556 9_666 ? 
P1 Ce1 Co1 84.35(5) 9_656 9_666 ? 
Co1 Ce1 Co1 47.153(19) . 9_666 ? 
O1 Ce1 Co1 88.09(3) 9_655 9_656 ? 
O1 Ce1 Co1 116.333(16) 1_455 9_656 ? 
O1 Ce1 Co1 156.989(16) 9_665 9_656 ? 
O1 Ce1 Co1 116.333(16) . 9_656 ? 
P1 Ce1 Co1 84.35(5) 9_666 9_656 ? 
P1 Ce1 Co1 84.35(5) 9_566 9_656 ? 
P1 Ce1 Co1 39.05(3) 9_556 9_656 ? 
P1 Ce1 Co1 39.05(3) 9_656 9_656 ? 
Co1 Ce1 Co1 47.153(19) . 9_656 ? 
Co1 Ce1 Co1 68.89(3) 9_666 9_656 ? 
O1 Ce1 Co1 116.333(16) 9_655 1_455 ? 
O1 Ce1 Co1 88.09(3) 1_455 1_455 ? 
O1 Ce1 Co1 116.333(16) 9_665 1_455 ? 
O1 Ce1 Co1 156.989(16) . 1_455 ? 
P1 Ce1 Co1 84.35(5) 9_666 1_455 ? 
P1 Ce1 Co1 39.05(3) 9_566 1_455 ? 
P1 Ce1 Co1 39.05(3) 9_556 1_455 ? 
P1 Ce1 Co1 84.35(5) 9_656 1_455 ? 
Co1 Ce1 Co1 68.89(3) . 1_455 ? 
Co1 Ce1 Co1 47.153(19) 9_666 1_455 ? 
Co1 Ce1 Co1 47.153(19) 9_656 1_455 ? 
P1 Co1 P1 104.30(5) . 9_656 ? 
P1 Co1 P1 120.41(12) . 1_655 ? 
P1 Co1 P1 104.30(5) 9_656 1_655 ? 
P1 Co1 P1 104.30(5) . 9_666 ? 
P1 Co1 P1 120.41(12) 9_656 9_666 ? 
P1 Co1 P1 104.30(5) 1_655 9_666 ? 
P1 Co1 Co1 127.85(3) . 9_766 ? 
P1 Co1 Co1 127.85(3) 9_656 9_766 ? 
P1 Co1 Co1 52.15(3) 1_655 9_766 ? 
P1 Co1 Co1 52.15(3) 9_666 9_766 ? 
P1 Co1 Co1 52.15(3) . 9_656 ? 
P1 Co1 Co1 52.15(3) 9_656 9_656 ? 
P1 Co1 Co1 127.85(3) 1_655 9_656 ? 
P1 Co1 Co1 127.85(3) 9_666 9_656 ? 
Co1 Co1 Co1 180.0 9_766 9_656 ? 
P1 Co1 Co1 52.15(3) . 9_666 ? 
P1 Co1 Co1 127.85(3) 9_656 9_666 ? 
P1 Co1 Co1 127.85(3) 1_655 9_666 ? 
P1 Co1 Co1 52.15(3) 9_666 9_666 ? 
Co1 Co1 Co1 90.0 9_766 9_666 ? 
Co1 Co1 Co1 90.0 9_656 9_666 ? 
P1 Co1 Co1 127.85(3) . 9_756 ? 
P1 Co1 Co1 52.15(3) 9_656 9_756 ? 
P1 Co1 Co1 52.15(3) 1_655 9_756 ? 
P1 Co1 Co1 127.85(3) 9_666 9_756 ? 
Co1 Co1 Co1 90.0 9_766 9_756 ? 
Co1 Co1 Co1 90.0 9_656 9_756 ? 
Co1 Co1 Co1 180.0 9_666 9_756 ? 
P1 Co1 Ce1 85.35(6) . . ? 
P1 Co1 Ce1 65.81(5) 9_656 . ? 
P1 Co1 Ce1 154.24(6) 1_655 . ? 
P1 Co1 Ce1 65.81(5) 9_666 . ? 
Co1 Co1 Ce1 113.576(9) 9_766 . ? 
Co1 Co1 Ce1 66.424(9) 9_656 . ? 
Co1 Co1 Ce1 66.424(9) 9_666 . ? 
Co1 Co1 Ce1 113.576(9) 9_756 . ? 
P1 Co1 Ce1 65.81(5) . 9_666 ? 
P1 Co1 Ce1 154.24(6) 9_656 9_666 ? 
P1 Co1 Ce1 65.81(5) 1_655 9_666 ? 
P1 Co1 Ce1 85.35(6) 9_666 9_666 ? 
Co1 Co1 Ce1 66.424(9) 9_766 9_666 ? 
Co1 Co1 Ce1 113.576(9) 9_656 9_666 ? 
Co1 Co1 Ce1 66.424(9) 9_666 9_666 ? 
Co1 Co1 Ce1 113.576(10) 9_756 9_666 ? 
Ce1 Co1 Ce1 132.848(19) . 9_666 ? 
P1 Co1 Ce1 65.81(5) . 9_656 ? 
P1 Co1 Ce1 85.35(6) 9_656 9_656 ? 
P1 Co1 Ce1 65.81(5) 1_655 9_656 ? 
P1 Co1 Ce1 154.24(6) 9_666 9_656 ? 
Co1 Co1 Ce1 113.576(9) 9_766 9_656 ? 
Co1 Co1 Ce1 66.424(9) 9_656 9_656 ? 
Co1 Co1 Ce1 113.576(9) 9_666 9_656 ? 
Co1 Co1 Ce1 66.424(9) 9_756 9_656 ? 
Ce1 Co1 Ce1 132.847(19) . 9_656 ? 
Ce1 Co1 Ce1 68.89(3) 9_666 9_656 ? 
P1 Co1 Ce1 154.24(6) . 1_655 ? 
P1 Co1 Ce1 65.81(5) 9_656 1_655 ? 
P1 Co1 Ce1 85.35(6) 1_655 1_655 ? 
P1 Co1 Ce1 65.81(5) 9_666 1_655 ? 
Co1 Co1 Ce1 66.424(9) 9_766 1_655 ? 
Co1 Co1 Ce1 113.576(10) 9_656 1_655 ? 
Co1 Co1 Ce1 113.576(9) 9_666 1_655 ? 
Co1 Co1 Ce1 66.424(9) 9_756 1_655 ? 
Ce1 Co1 Ce1 68.89(3) . 1_655 ? 
Ce1 Co1 Ce1 132.848(19) 9_666 1_655 ? 
Ce1 Co1 Ce1 132.848(19) 9_656 1_655 ? 
Co1 P1 Co1 75.70(5) 9_656 1_455 ? 
Co1 P1 Co1 120.41(12) 9_656 9_666 ? 
Co1 P1 Co1 75.70(5) 1_455 9_666 ? 
Co1 P1 Co1 75.70(5) 9_656 . ? 
Co1 P1 Co1 120.41(12) 1_455 . ? 
Co1 P1 Co1 75.70(5) 9_666 . ? 
Co1 P1 Ce1 141.609(10) 9_656 9_666 ? 
Co1 P1 Ce1 141.609(10) 1_455 9_666 ? 
Co1 P1 Ce1 75.14(2) 9_666 9_666 ? 
Co1 P1 Ce1 75.14(2) . 9_666 ? 
Co1 P1 Ce1 141.609(10) 9_656 9_566 ? 
Co1 P1 Ce1 75.14(2) 1_455 9_566 ? 
Co1 P1 Ce1 75.14(2) 9_666 9_566 ? 
Co1 P1 Ce1 141.609(10) . 9_566 ? 
Ce1 P1 Ce1 73.65(4) 9_666 9_566 ? 
Co1 P1 Ce1 75.14(2) 9_656 9_556 ? 
Co1 P1 Ce1 75.14(2) 1_455 9_556 ? 
Co1 P1 Ce1 141.609(10) 9_666 9_556 ? 
Co1 P1 Ce1 141.609(10) . 9_556 ? 
Ce1 P1 Ce1 115.91(9) 9_666 9_556 ? 
Ce1 P1 Ce1 73.65(4) 9_566 9_556 ? 
Co1 P1 Ce1 75.14(2) 9_656 9_656 ? 
Co1 P1 Ce1 141.609(10) 1_455 9_656 ? 
Co1 P1 Ce1 141.609(10) 9_666 9_656 ? 
Co1 P1 Ce1 75.14(2) . 9_656 ? 
Ce1 P1 Ce1 73.65(4) 9_666 9_656 ? 
Ce1 P1 Ce1 115.91(9) 9_566 9_656 ? 
Ce1 P1 Ce1 73.65(4) 9_556 9_656 ? 
Ce1 O1 Ce1 106.819(16) 9_655 1_655 ? 
Ce1 O1 Ce1 114.92(3) 9_655 9_665 ? 
Ce1 O1 Ce1 106.819(17) 1_655 9_665 ? 
Ce1 O1 Ce1 106.819(16) 9_655 . ? 
Ce1 O1 Ce1 114.92(3) 1_655 . ? 
Ce1 O1 Ce1 106.819(16) 9_665 . ? 
 
_diffrn_measured_fraction_theta_max    0.979 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.967 
_refine_diff_density_max    3.328 
_refine_diff_density_min   -1.050 
_refine_diff_density_rms    0.365 
# start Validation Reply Form
_vrf_CeCoPO_GLOBAL

# start Validation Reply Form
;
PROBLEM: Ratio of Maximum / Minimum Residual Density 3.17
RESPONSE: Lamina absorption correction is problematic.

PROBLEM: Various Bond/Angle Calc-Rep deviations in standard uncertainty  
RESPONSE: Problem arises because of high standard uncertainty in c axis
of cell parameters taken from powder data. This problem doesn't occur with
single crystal cell parameters.
;
# end Validation Reply Form