#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/39/2103975.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_2103975
loop_
_publ_author_name
'Norberg, Stefan T.'
'Gustafsson, Joacim'
'Mellander, Bengt-Erik'
_publ_section_title
;
 Phase transitions in KTP isostructures: correlation between structure
 and Tc in germanium-doped RbTiOPO₄
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              588
_journal_page_last               595
_journal_paper_doi               10.1107/S0108768103018688
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'O10 P2 Rb2 Ti2'
_chemical_formula_structural     Rb2(TiO)2(PO4)2
_chemical_formula_sum            'O10 P2 Rb2 Ti2'
_chemical_formula_weight         488.64
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9625(15)
_cell_length_b                   6.5031(3)
_cell_length_c                   10.5615(3)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      17.88
_cell_volume                     890.30(11)
_computing_cell_refinement
;
CAD-4 Software (Enraf-Nonius, 1989)
;
_computing_data_collection
;
SMART (Siemens, 1995)
;
_computing_data_reduction
;
SAINT (Siemens, 1995) and SADABS (Sheldrick, 2001)
;
_computing_molecular_graphics
;
ORTEPIII for Windows (Farrugia, 1997)
;
_computing_publication_material
;
Xtal3.71 (Hall et al., 2000) programs: BONDLA; ATABLE; CIFIO
;
_computing_structure_refinement
;
Xtal3.71 (Hall et al., 2000) program: CRYLSQ
;
_computing_structure_solution
;
Atomic parameters from Norberg et al. (2000)
;
_diffrn_ambient_temperature      293.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10947
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count no
_diffrn_standards_interval_time  no
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    13.059
_exptl_absorpt_correction_T_max  0.353
_exptl_absorpt_correction_T_min  0.175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.645
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.11
_refine_diff_density_min         -0.71
_refine_ls_abs_structure_details 'Flack (1983) parameter refined'
_refine_ls_abs_structure_Flack   0.497(9)
_refine_ls_extinction_coef       117E2(5)
_refine_ls_extinction_expression
'Zachariasen, 1967; Larson (1970), Eq22 p292 "Cryst. Comp." Munksgaard 1970'
_refine_ls_extinction_method     'Isotropic Gaussian'
_refine_ls_goodness_of_fit_all   1.127
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2054
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.024
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/su_max          0.00056
_refine_ls_shift/su_mean         0.000025
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0020(F)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.037
_refine_ls_wR_factor_gt          0.037
_refine_ls_wR_factor_ref         0.037
_reflns_number_gt                2054
_reflns_number_total             2054
_reflns_threshold_expression     'F > 0σ(F)'
_cod_data_source_file            os0109.cif
_cod_data_source_block           RTP
_cod_original_sg_symbol_Hall     p_2c_-2n
_cod_original_sg_symbol_H-M      P_n_a_21
_cod_database_code               2103975
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_label
_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
Rb1 0.61502(4) 0.78353(9) 0.70080(11) 0.0171(3) Uani 1
Rb2 0.89447(4) 0.69214(9) 0.95204(11) 0.0151(3) Uani 1
Ti1 0.62713(6) 0.49974(12) 1.02650(12) 0.0048(4) Uani 1
Ti2 0.75173(6) 0.26802(12) 0.77515(13) 0.0043(4) Uani 1
P1 0.50027(9) 0.3331(2) 0.76890(16) 0.0045(6) Uani 1
P2 0.82010(9) 0.50192(16) 0.51433(14) 0.0048(5) Uani 1
O1 0.5145(3) 0.4791(6) 0.8806(3) 0.0069(18) Uani 1
O2 0.4864(3) 0.4611(6) 0.6463(3) 0.0100(18) Uani 1
O3 0.5981(3) 0.2018(6) 0.7472(4) 0.0081(18) Uani 1
O4 0.4055(3) 0.1938(6) 0.7896(4) 0.0072(17) Uani 1
O11 0.7220(3) 0.4607(6) 0.8835(3) 0.0077(17) Uani 1
O12 0.7774(3) 0.0451(6) 0.6365(3) 0.0096(18) Uani 1
O5 0.8862(3) 0.3115(7) 0.4842(4) 0.008(2) Uani 1
O6 0.8871(3) 0.6904(6) 0.5421(4) 0.010(2) Uani 1
O7 0.7490(3) 0.5437(6) 0.3994(3) 0.0089(17) Uani 1
O8 0.7479(3) 0.4579(6) 0.6263(11) 0.0096(17) Uani 1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rb -1.044 2.973 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Ti 0.248 0.446 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P 0.09 0.095 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O 0.008 0.006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
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 Rb1 O2 . . 51.06(10) no
O1 Rb1 O11 . . 51.35(10) no
O1 Rb1 O8 . . 87.00(18) no
O1 Rb1 O3 . '1 565' 119.66(11) no
O1 Rb1 O12 . '1 565' 150.85(11) no
O1 Rb1 O5 . '3 655' 54.06(11) no
O1 Rb1 O7 . '3 655' 99.79(10) no
O1 Rb1 O6 . '4 465' 88.16(10) no
O2 Rb1 O11 . . 83.53(11) no
O2 Rb1 O8 . . 74.95(13) no
O2 Rb1 O3 . '1 565' 137.70(12) no
O2 Rb1 O12 . '1 565' 150.98(12) no
O2 Rb1 O5 . '3 655' 104.65(11) no
O2 Rb1 O7 . '3 655' 150.70(11) no
O2 Rb1 O6 . '4 465' 53.56(11) no
O11 Rb1 O8 . . 53.8(2) no
O11 Rb1 O3 . '1 565' 125.21(11) no
O11 Rb1 O12 . '1 565' 102.83(11) no
O11 Rb1 O5 . '3 655' 55.59(10) no
O11 Rb1 O7 . '3 655' 73.28(10) no
O11 Rb1 O6 . '4 465' 135.46(10) no
O8 Rb1 O3 . '1 565' 145.93(12) no
O8 Rb1 O12 . '1 565' 85.97(13) no
O8 Rb1 O5 . '3 655' 109.0(2) no
O8 Rb1 O7 . '3 655' 103.91(18) no
O8 Rb1 O6 . '4 465' 115.30(19) no
O3 Rb1 O12 '1 565' '1 565' 60.31(11) no
O3 Rb1 O5 '1 565' '3 655' 76.33(12) no
O3 Rb1 O7 '1 565' '3 655' 54.03(11) no
O3 Rb1 O6 '1 565' '4 465' 88.25(10) no
O12 Rb1 O5 '1 565' '3 655' 102.13(11) no
O12 Rb1 O7 '1 565' '3 655' 54.92(10) no
O12 Rb1 O6 '1 565' '4 465' 120.32(11) no
O5 Rb1 O7 '3 655' '3 655' 47.23(10) no
O5 Rb1 O6 '3 655' '4 465' 118.97(10) no
O7 Rb1 O6 '3 655' '4 465' 140.38(10) no
O11 Rb2 O5 . '2 765' 145.27(12) no
O11 Rb2 O2 . '3 655' 150.82(11) no
O11 Rb2 O3 . '3 655' 107.15(10) no
O11 Rb2 O12 . '3 655' 54.75(10) no
O11 Rb2 O7 . '3 655' 82.30(11) no
O11 Rb2 O8 . '3 655' 88.73(12) no
O11 Rb2 O4 . 4 56.42(11) no
O11 Rb2 O1 . '4 565' 143.27(11) no
O5 Rb2 O2 '2 765' '3 655' 55.45(12) no
O5 Rb2 O3 '2 765' '3 655' 81.42(11) no
O5 Rb2 O12 '2 765' '3 655' 129.38(11) no
O5 Rb2 O7 '2 765' '3 655' 130.09(12) no
O5 Rb2 O8 '2 765' '3 655' 121.38(15) no
O5 Rb2 O4 '2 765' 4 90.76(11) no
O5 Rb2 O1 '2 765' '4 565' 58.47(12) no
O2 Rb2 O3 '3 655' '3 655' 46.64(10) no
O2 Rb2 O12 '3 655' '3 655' 96.63(11) no
O2 Rb2 O7 '3 655' '3 655' 90.09(11) no
O2 Rb2 O8 '3 655' '3 655' 66.02(15) no
O2 Rb2 O4 '3 655' 4 144.40(11) no
O2 Rb2 O1 '3 655' '4 565' 57.47(10) no
O3 Rb2 O12 '3 655' '3 655' 53.30(10) no
O3 Rb2 O7 '3 655' '3 655' 100.91(10) no
O3 Rb2 O8 '3 655' '3 655' 54.5(2) no
O3 Rb2 O4 '3 655' 4 125.35(10) no
O3 Rb2 O1 '3 655' '4 565' 103.94(10) no
O12 Rb2 O7 '3 655' '3 655' 84.63(10) no
O12 Rb2 O8 '3 655' '3 655' 51.59(12) no
O12 Rb2 O4 '3 655' 4 97.67(10) no
O12 Rb2 O1 '3 655' '4 565' 144.71(11) no
O7 Rb2 O8 '3 655' '3 655' 47.30(19) no
O7 Rb2 O4 '3 655' 4 123.59(11) no
O7 Rb2 O1 '3 655' '4 565' 72.99(12) no
O8 Rb2 O4 '3 655' 4 144.62(11) no
O8 Rb2 O1 '3 655' '4 565' 93.76(12) no
O4 Rb2 O1 4 '4 565' 117.37(11) no
O1 Ti1 O11 . . 82.21(15) no
O1 Ti1 O2 . '2 665' 87.73(16) no
O1 Ti1 O6 . '3 645' 86.21(17) no
O1 Ti1 O12 . '3 655' 172.91(18) no
O1 Ti1 O5 . '3 655' 81.31(16) no
O11 Ti1 O2 . '2 665' 169.92(17) no
O11 Ti1 O6 . '3 645' 89.51(17) no
O11 Ti1 O12 . '3 655' 95.20(17) no
O11 Ti1 O5 . '3 655' 90.72(16) no
O2 Ti1 O6 '2 665' '3 645' 90.45(17) no
O2 Ti1 O12 '2 665' '3 655' 94.71(18) no
O2 Ti1 O5 '2 665' '3 655' 87.13(16) no
O6 Ti1 O12 '3 645' '3 655' 100.40(18) no
O6 Ti1 O5 '3 645' '3 655' 167.37(17) no
O12 Ti1 O5 '3 655' '3 655' 92.15(17) no
O3 Ti2 O11 . . 91.74(17) no
O3 Ti2 O12 . . 84.74(15) no
O3 Ti2 O8 . . 89.57(17) no
O3 Ti2 O7 . '3 645' 86.29(17) no
O3 Ti2 O4 . 4 173.61(16) no
O11 Ti2 O12 . . 175.38(17) no
O11 Ti2 O8 . . 93.8(3) no
O11 Ti2 O7 . '3 645' 95.42(17) no
O11 Ti2 O4 . 4 94.63(17) no
O12 Ti2 O8 . . 83.2(3) no
O12 Ti2 O7 . '3 645' 87.34(15) no
O12 Ti2 O4 . 4 88.92(16) no
O8 Ti2 O7 . '3 645' 170.0(3) no
O8 Ti2 O4 . 4 90.45(17) no
O7 Ti2 O4 '3 645' 4 92.65(17) no
O1 P1 O2 . . 109.0(2) no
O1 P1 O3 . . 111.1(2) no
O1 P1 O4 . . 110.6(2) no
O2 P1 O3 . . 105.6(2) no
O2 P1 O4 . . 110.0(2) no
O3 P1 O4 . . 110.4(2) no
O5 P2 O6 . . 111.6(2) no
O5 P2 O7 . . 108.1(2) no
O5 P2 O8 . . 110.4(2) no
O6 P2 O7 . . 110.3(2) no
O6 P2 O8 . . 110.3(3) no
O7 P2 O8 . . 105.9(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rb1 O1 . 3.037(4) no
Rb1 O2 . 2.740(4) no
Rb1 O3 '1 565' 2.773(4) no
Rb1 O11 . 3.171(4) no
Rb1 O12 '1 565' 2.790(4) no
Rb1 O5 '3 655' 2.998(4) no
Rb1 O6 '4 465' 3.400(4) no
Rb1 O7 '3 655' 3.220(4) no
Rb1 O8 . 2.841(5) no
Rb2 O1 '4 565' 2.749(4) no
Rb2 O2 '3 655' 3.107(4) no
Rb2 O3 '3 655' 3.120(4) no
Rb2 O4 4 3.043(4) no
Rb2 O11 . 2.791(4) no
Rb2 O12 '3 655' 3.110(4) no
Rb2 O5 '2 765' 2.863(4) no
Rb2 O7 '3 655' 3.000(4) no
Rb2 O8 '3 655' 3.127(8) no
Ti1 O1 . 2.127(4) no
Ti1 O2 '2 665' 1.957(4) no
Ti1 O11 . 1.964(4) no
Ti1 O12 '3 655' 1.723(4) no
Ti1 O5 '3 655' 2.083(4) no
Ti1 O6 '3 645' 2.027(4) no
Ti2 O3 . 2.059(4) no
Ti2 O4 4 2.015(4) no
Ti2 O11 . 1.740(4) no
Ti2 O12 . 2.087(4) no
Ti2 O7 '3 645' 1.962(4) no
Ti2 O8 . 2.000(10) no
P1 O1 . 1.526(4) no
P1 O2 . 1.550(4) no
P1 O3 . 1.545(4) no
P1 O4 . 1.542(4) no
P2 O5 . 1.539(4) no
P2 O6 . 1.531(4) no
P2 O7 . 1.548(4) no
P2 O8 . 1.535(9) no
