#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:12:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/64/2006468.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2006468
loop_
_publ_author_name
'Dahaoui, Slimane'
'Hansen, Niels K.'
'Menaert, Bertrand'
_publ_section_title
;
 NaTiOPO~4~ and KTiOPO~4~ at 110 K
;
_journal_coden_ASTM              ACSCEE
_journal_coeditor_code           du1171
_journal_issue                   9
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              1173
_journal_page_last               1176
_journal_paper_doi               10.1107/s0108270197004265
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'K Ti O P O4'
_chemical_formula_sum            'K O5 P Ti'
_chemical_formula_weight         197.97
_chemical_name_common            'Potassium titanyl phosphate'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.7982(9)
_cell_length_b                   6.3937(7)
_cell_length_c                   10.5853(9)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    110(3)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      19
_cell_volume                     866.20(10)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'DREAR (Blessing, 1987)'
_computing_molecular_graphics    'CRIC (Boudias & Monceau, 1994)'
_computing_structure_refinement  'MOLLY (Hansen & Coppens, 1978)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      110(3)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18156
_diffrn_reflns_theta_max         40.0
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.65
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.037
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Sphere
_exptl_crystal_size_rad          0.13
_refine_diff_density_max         .170
_refine_diff_density_min         -.150
_refine_ls_extinction_coef       993.(11)
_refine_ls_extinction_method
'Isotropic type I Lorentzian  (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_obs   1.00
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4762
_refine_ls_R_factor_obs          0.0123
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/[\s^2^(F^2^) + (0.008F^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0119
_reflns_number_observed          6402
_reflns_number_total             7056
_reflns_observed_criterion       I>3\s(I)
_cod_original_formula_sum        'K Ti O P O4'
_cod_data_source_file            du1171.cif
_cod_data_source_block           2
_cod_database_code               2006468
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ti1 .00257(3) .00219(3) .00243(3) -.00003(3) -.00009(3) .00025(3)
OT2 .0051(2) .0052(2) .0051(2) -.00030(10) -.00150(10) .00080(10)
Ti2 .00231(3) .00243(3) .00230(3) -.00005(3) .00015(3) -.00004(3)
OT1 .00500(10) .0046(2) .00430(10) -.00010(10) .00090(10) .00120(10)
P1 .00235(5) .00280(5) .00283(6) .00006(4) -.00022(5) .00008(5)
O1 .00500(10) .0052(2) .00490(10) -.00070(10) -.00090(10) .00180(10)
O2 .00470(10) .0057(2) .00430(10) .00040(10) -.00120(10) -.00150(10)
O3 .00330(10) .00450(10) .00610(10) -.00060(10) .00010(10) .00050(10)
O4 .00330(10) .00510(10) .0065(2) .00090(10) -.00010(10) -.00040(10)
P2 .00326(5) .00235(5) .00281(6) -.00011(5) .00011(5) -.00023(4)
O5 .0053(2) .00300(10) .0055(2) -.00070(10) .00100(10) .00010(10)
O6 .00600(10) .00320(10) .0065(2) .00080(10) -.00100(10) .00020(10)
O7 .00560(10) .00510(10) .00440(10) .00070(10) -.00130(10) -.00120(10)
O8 .00540(10) .0055(2) .00440(10) -.00090(10) .00140(10) -.00140(10)
K1 .00918(6) .0044(5) .00869(6) .00152(4) .00208(5) .00036(4)
K2 .00548(5) .00814(6) .01023(6) .00190(4) -.00007(4) -.00054(5)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ti1 .373090(10) .49989(2) 0 .002390(10)
OT2 .27624(5) .54130(10) -.11043(7) .00514(9)
Ti2 .246410(10) .26951(2) .25125(2) .002340(10)
OT1 .27523(5) .46730(10) .14306(6) .00465(9)
P1 .49787(2) .33640(3) .25999(3) .00266(3)
O1 .48577(5) .48730(10) .14987(6) .00503(9)
O2 .50947(5) .46540(10) .38309(6) .00494(9)
O3 .40007(5) .19900(10) .27899(7) .00462(8)
O4 .59353(5) .19310(10) .24065(7) .00494(9)
P2 .18102(2) .50196(4) .51245(2) .00281(3)
O5 .11228(5) .31070(10) .54068(6) .00462(9)
O6 .11166(5) .69180(10) .48717(7) .00523(9)
O7 .25303(5) .53850(10) .62785(6) .00503(9)
O8 .25325(6) .46100(10) .39909(6) .00510(9)
K1 .37683(2) .77983(3) .30901(3) .00743(4)
K2 .10553(2) .69986(3) .06362(3) .00789(4)
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ti 8 .2060 .2830 International_Tables_Vol_C_Table_4.2.6.8
O 40 .0056 .0036 International_Tables_Vol_C_Table_4.2.6.8
P 8 .0667 .0580 International_Tables_Vol_C_Table_4.2.6.8
K 8 .1399 .1562 International_Tables_Vol_C_Table_4.2.6.8
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 0 -16
-12 1 1
4 2 2
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 P1 O2 . . 108.45(4) yes
O1 P1 O3 . . 112.25(4) yes
O1 P1 O4 . . 110.85(4) yes
O2 P1 O3 . . 105.74(4) yes
O2 P1 O4 . . 110.59(4) yes
O3 P1 O4 . . 108.86(3) yes
O5 P2 O6 . . 109.51(3) yes
O5 P2 O7 . . 107.92(4) yes
O5 P2 O8 . . 111.15(4) yes
O6 P2 O7 . . 111.36(4) yes
O6 P2 O8 . . 110.38(4) yes
O7 P2 O8 . . 106.48(4) yes
OT2 Ti1 OT1 . . 94.60(3) yes
OT2 Ti1 O1 . . 172.00(3) yes
OT2 Ti1 O2 . 2_664 96.07(3) yes
OT2 Ti1 O5 . 3_554 93.41(3) yes
OT2 Ti1 O6 . 3_544 100.18(3) yes
OT1 Ti1 O1 . . 81.69(3) yes
OT1 Ti1 O5 . 3_554 89.95(3) yes
OT1 Ti1 O6 . 3_544 90.58(3) yes
O1 Ti1 O2 . 2_664 87.46(3) yes
O1 Ti1 O5 . 3_554 79.56(3) yes
O1 Ti1 O6 . 3_544 86.98(3) yes
O2 Ti1 OT1 2_664 . 169.11(3) yes
O2 Ti1 O5 2_664 3_554 87.28(3) yes
O2 Ti1 O6 2_664 3_544 89.64(3) yes
O5 Ti1 O6 3_554 3_544 166.31(3) yes
OT1 Ti2 OT2 . 3_545 174.89(3) yes
OT1 Ti2 O3 . . 92.91(3) yes
OT1 Ti2 O4 . 4_455 94.84(3) yes
OT1 Ti2 O7 . 3_544 96.16(3) yes
OT1 Ti2 O8 . . 93.50(3) yes
O3 Ti2 OT2 . 3_545 83.02(3) yes
O4 Ti2 OT2 4_455 3_545 89.25(3) yes
O4 Ti2 O3 4_455 . 172.24(2) yes
O4 Ti2 O8 4_455 . 90.79(3) yes
O7 Ti2 OT2 3_544 3_545 86.65(3) yes
O7 Ti2 O3 3_544 . 85.78(2) yes
O7 Ti2 O4 3_544 4_455 93.25(2) yes
O7 Ti2 O8 3_544 . 169.18(2) yes
O8 Ti2 OT2 . 3_545 83.37(3) yes
O8 Ti2 O3 . . 88.87(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 O1 . . 1.5212(7) yes
P1 O2 . . 1.5492(7) yes
P1 O3 . . 1.5423(6) yes
P1 O4 . . 1.5428(6) yes
P2 O5 . . 1.5356(7) yes
P2 O6 . . 1.5276(7) yes
P2 O7 . . 1.5479(7) yes
P2 O8 . . 1.5372(7) yes
Ti1 OT2 . . 1.7242(7) yes
Ti1 OT1 . . 1.9761(6) yes
Ti1 O1 . . 2.1455(6) yes
Ti1 O2 . 2_664 1.9596(6) yes
Ti1 O5 . 3_554 2.0422(6) yes
Ti1 O6 . 3_544 1.9838(6) yes
Ti2 OT2 . 3_545 2.0872(7) yes
Ti2 OT1 . . 1.7455(6) yes
Ti2 O3 . . 2.0387(6) yes
Ti2 O4 . 4_455 1.9744(6) yes
Ti2 O7 . 3_544 1.9717(7) yes
Ti2 O8 . . 1.9889(6) yes
K1 OT2 . 3_555 2.7129(7) yes
K1 O3 . 1_565 2.7154(7) yes
K1 O2 . . 2.7456(7) yes
K1 O8 . . 2.7507(7) yes
K1 O5 . 3_554 2.8506(7) yes
K1 O1 . . 2.8773(7) yes
K1 OT1 . . 2.9613(7) yes
K1 O7 . 3_554 3.0289(8) yes
K2 O1 . 4_465 2.6799(7) yes
K2 OT1 . . 2.7632(7) yes
K2 O5 . 2_564 2.7990(7) yes
K2 O7 . 3_554 2.9030(7) yes
K2 O2 . 3_554 2.9496(7) yes
K2 O8 . 3_554 3.0146(8) yes
K2 O3 . 3_554 3.0137(8) yes
K2 OT2 . . 3.0325(8) yes
K2 O4 . 4_455 3.1381(7) yes