#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/00/2010096.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010096
loop_
_publ_author_name
'Duhlev, R.'
_publ_section_title
;
 Rb₃Ti₂(TiO)(PO₄)₃P₂O₇: A new non-centrosymmetric titanyl
 phosphate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1523
_journal_page_last               1525
_journal_paper_doi               10.1107/S010827019400079X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'O20 P5 Rb3 Ti3'
_chemical_formula_weight         874.90
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   18.281(2)
_cell_length_b                   6.2932(7)
_cell_length_c                   14.773(2)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      17
_cell_volume                     1699.6(4)
_diffrn_measurement_device       'Stoe Stadi-4'
_diffrn_measurement_method       2θ-ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11014
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        8
_diffrn_standards_interval_time  50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.03
_exptl_absorpt_correction_T_max  0.1626
_exptl_absorpt_correction_T_min  0.0624
_exptl_absorpt_correction_type   'empirical (\y scan of 16 reflections)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.42
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.87
_refine_diff_density_min         -0.53
_refine_ls_extinction_coef       219(9)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2519
_refine_ls_R_factor_obs          0.0331
_refine_ls_shift/esd_max         0.006
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.0344
_reflns_number_observed          2519
_reflns_number_total             4114
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            du1071.cif
_cod_data_source_block           du1071_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room' was changed to '295(2)'
- the room/ambient temperature average [293;298] in Kelvins(K) was
taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1699.6(6)
_cod_database_code               2010096
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Rb(1) .34558(5) .3685(2) .66927(9) .0178(5)
Rb(2) .32487(4) .34438(11) .94501(11) .0235(3)
Rb(3) .14933(5) .3655(2) .72335(9) .0192(5)
Ti(1) .54435(7) .2429(5) .57026(12) .0054(7)
Ti(2) .35265(5) .74730(16) .44253(14) .0057(4)
Ti(3) .44904(8) .7573(5) .83300(13) .0061(7)
P(1) .27349(12) -.1449(5) .78672(15) .0067(10)
P(2) .49021(11) .7445(6) .59928(14) .0055(9)
P(3) .39710(7) .2444(2) .44614(18) .0058(5)
P(4) .49817(10) .2540(6) .80260(14) .0061(9)
P(5) .22276(12) -.1450(5) .59526(16) .0072(10)
O(1) .2723(3) .0884(15) .7922(4) .011(3)
O(2) .5393(4) .5532(15) .5756(6) .011(3)
O(3) .4181(3) .7376(17) .5458(3) .010(2)
O(4) .3482(2) .0448(6) .4434(9) .010(2)
O(5) .3452(2) .4357(6) .4436(9) .010(2)
O(6) .5540(3) .7557(5) .8609(4) .009(3)
O(7) .4406(3) .2476(5) .5332(4) .010(3)
O(8) .4506(4) .0579(14) .8274(5) .008(3)
O(9) .5163(4) .2577(18) .7035(4) .015(3)
O(10) .2221(4) .0925(14) .5910(5) .014(3)
O(11) .3454(3) .7425(16) .8108(4) .010(3)
O(12) .6481(3) .2482(18) .6067(4) .014(3)
O(13) .4290(2) .7520(7) .9544(4) .009(2)
O(14) .2653(3) -.2253(7) .6835(3) .012(3)
O(15) .2643(3) .7414(10) .5195(3) .012(2)
O(16) .2872(3) .7375(10) .3363(4) .011(2)
O(17) .4716(4) .7423(18) .6997(3) .014(3)
O(18) .5357(4) .9382(15) .5757(6) .013(3)
O(19) .4494(4) .4432(14) .8273(6) .009(3)
O(20) .4328(3) .7394(16) .3614(4) .013(3)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(13) Ti(1) O(9) 176.1(4) yes
O(18) Ti(1) O(2) 171.2(3) yes
O(18) Ti(1) O(12) 94.8(4) yes
O(18) Ti(1) O(7) 87.0(3) yes
O(18) Ti(1) O(9) 89.1(4) yes
O(2) Ti(1) O(12) 91.0(4) yes
O(2) Ti(1) O(7) 87.2(3) yes
O(2) Ti(1) O(9) 84.5(4) yes
O(12) Ti(1) O(7) 178.2(4) yes
O(12) Ti(1) O(9) 88.7(3) yes
O(7) Ti(1) O(9) 91.4(3) yes
O(4) Ti(2) O(15) 88.8(3) yes
O(20) Ti(2) O(3) 91.1(2) yes
O(20) Ti(2) O(5) 91.8(4) yes
O(20) Ti(2) O(16) 88.0(2) yes
O(20) Ti(2) O(15) 175.1(3) yes
O(3) Ti(2) O(5) 90.3(4) yes
O(3) Ti(2) O(16) 176.3(4) yes
O(3) Ti(2) O(15) 92.9(3) yes
O(5) Ti(2) O(16) 86.2(4) yes
O(5) Ti(2) O(15) 85.4(3) yes
O(16) Ti(2) O(15) 87.8(3) yes
O(13) Ti(3) O(8) 93.6(3) yes
O(13) Ti(3) O(11) 88.2(2) yes
O(13) Ti(3) O(6) 89.4(2) yes
O(13) Ti(3) O(19) 91.4(3) yes
Ti(1) O(13) Ti(3) 152.5(3) yes
O(13) Ti(3) O(17) 176.3(4) yes
O(8) Ti(3) O(11) 93.2(4) yes
O(8) Ti(3) O(6) 90.0(3) yes
O(8) Ti(3) O(19) 175.0(3) yes
O(8) Ti(3) O(17) 90.1(4) yes
O(11) Ti(3) O(6) 176.2(3) yes
O(11) Ti(3) O(19) 87.0(4) yes
O(11) Ti(3) O(17) 91.9(3) yes
O(6) Ti(3) O(19) 90.0(3) yes
O(6) Ti(3) O(17) 90.3(3) yes
O(19) Ti(3) O(17) 84.9(4) yes
O(1) P(1) O(16) 116.6(4) yes
O(1) P(1) O(11) 117.5(5) yes
O(1) P(1) O(14) 111.4(3) yes
O(16) P(1) O(11) 106.7(4) yes
O(16) P(1) O(14) 103.6(3) yes
O(11) P(1) O(14) 98.8(3) yes
P(1) O(14) P(5) 135.7(3) yes
O(18) P(2) O(17) 110.7(5) yes
O(18) P(2) O(3) 112.0(5) yes
O(18) P(2) O(2) 104.9(4) yes
O(17) P(2) O(3) 108.0(3) yes
O(17) P(2) O(2) 110.1(5) yes
O(3) P(2) O(2) 111.1(5) yes
O(7) P(3) O(5) 109.6(5) yes
O(7) P(3) O(4) 109.7(5) yes
O(7) P(3) O(6) 112.9(2) yes
O(5) P(3) O(4) 106.3(2) yes
O(5) P(3) O(6) 109.8(5) yes
O(4) P(3) O(6) 108.3(5) yes
O(9) P(4) O(19) 110.4(5) yes
O(9) P(4) O(20) 111.8(4) yes
O(9) P(4) O(8) 111.5(5) yes
O(19) P(4) O(20) 108.9(5) yes
O(19) P(4) O(8) 103.6(3) yes
O(20) P(4) O(8) 110.4(5) yes
O(10) P(5) O(12) 115.1(7) yes
O(10) P(5) O(15) 116.1(4) yes
O(10) P(5) O(14) 110.7(4) yes
O(12) P(5) O(15) 109.1(4) yes
O(12) P(5) O(14) 102.2(3) yes
O(15) P(5) O(14) 102.0(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ti(1) O(13) 1.780(6) yes
Ti(1) O(18) 1.926(10) yes
Ti(1) O(2) 1.957(10) yes
Ti(1) O(12) 1.971(6) yes
Ti(1) O(7) 1.974(6) yes
Ti(1) O(9) 2.036(6) yes
Ti(2) O(4) 1.874(4) yes
Ti(2) O(20) 1.893(6) yes
Ti(2) O(3) 1.940(5) yes
Ti(2) O(5) 1.966(4) yes
Ti(2) O(16) 1.975(5) yes
Ti(2) O(15) 1.976(5) yes
Ti(3) O(13) 1.831(6) yes
Ti(3) O(8) 1.894(9) yes
Ti(3) O(11) 1.925(5) yes
Ti(3) O(6) 1.962(6) yes
Ti(3) O(19) 1.979(9) yes
Ti(3) O(17) 2.015(5) yes
P(1) O(1) 1.471(9) yes
P(1) O(16) 1.521(5) yes
P(1) O(11) 1.536(7) yes
P(1) O(14) 1.613(5) yes
P(2) O(18) 1.516(9) yes
P(2) O(17) 1.522(5) yes
P(2) O(3) 1.538(6) yes
P(2) O(2) 1.542(9) yes
P(3) O(7) 1.513(6) yes
P(3) O(5) 1.533(4) yes
P(3) O(4) 1.543(4) yes
P(3) O(6) 1.545(6) yes
P(4) O(9) 1.501(6) yes
P(4) O(19) 1.531(9) yes
P(4) O(20) 1.533(6) yes
P(4) O(8) 1.554(9) yes
P(5) O(10) 1.496(9) yes
P(5) O(12) 1.521(7) yes
P(5) O(15) 1.529(6) yes
P(5) O(14) 1.600(5) yes
Rb(1) O(7) 2.763(6) yes
Rb(1) O(1) 2.864(8) yes
Rb(1) O(14) 2.955(5) yes
Rb(1) O(19) 3.045(8) yes
Rb(1) O(10) 3.074(8) yes
Rb(1) O(11) 3.148(9) yes
Rb(1) O(9) 3.238(8) yes
Rb(1) O(3) 3.238(8) yes
Rb(1) O(17) 3.323(9) yes
Rb(1) O(5) 3.361(13) yes
Rb(2) O(10) 2.811(8) yes
Rb(2) O(19) 2.932(8) yes
Rb(2) O(1) 2.935(7) yes
Rb(2) O(5) 3.162(4) yes
Rb(2) O(15) 3.179(6) yes
Rb(2) O(13) 3.198(4) yes
Rb(2) O(2) 3.210(8) yes
Rb(2) O(11) 3.217(9) yes
Rb(2) O(8) 3.398(8) yes
Rb(3) O(6) 2.784(6) yes
Rb(3) O(10) 2.923(8) yes
Rb(3) O(12) 2.981(10) yes
Rb(3) O(2) 3.013(8) yes
Rb(3) O(1) 3.021(7) yes
Rb(3) O(16) 3.101(6) yes
Rb(3) O(5) 3.285(13) yes
Rb(3) O(17) 3.337(7) yes
Rb(3) O(14) 3.387(5) yes
Rb(3) O(9) 3.409(10) yes
Rb(3) O(20) 3.457(8) yes
