#------------------------------------------------------------------------------
#$Date: 2010-12-02 08:09:14 +0000 (Thu, 02 Dec 2010) $
#$Revision: 3861 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002911.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_2002911
loop_
_publ_author_name
'Womersley, M. N.'
'Thomas, P. A.'
'Corker, D. L.'
_publ_section_title
;
 Investigation of the Cs~<i>x~</i>Rb~1{-~<i>x</i>}TiOAsO~4~ Series. I.
 Crystal Structure Analysis and Pseudo-symmetry
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              635
_journal_page_last               644
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'Rb0.27 Cs1.73 Ti2 As2 O10 '
_chemical_formula_sum            'As2 Cs1.73 O10 Rb0.27 Ti2'
_chemical_formula_weight         658.76
_chemical_melting_point          ?
_chemical_name_systematic
;
Cs(0.86)Rb(0.14)TiOAsO4
;
_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'
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.467(4)
_cell_length_b                   6.8360(10)
_cell_length_c                   10.704(2)
_cell_measurement_reflns_used    119
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      0
_cell_volume                     985.5(4)
_computing_cell_refinement       ' Siemens SMART CCD '
_computing_data_collection       ' Siemens SMART CCD '
_computing_data_reduction        ' CRYSTALS Issue 10 '
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 512
_diffrn_measurement_device_type  ' Siemens SMART CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23595
_diffrn_reflns_theta_max         41.23
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 23595
_diffrn_standards_interval_time  3600
_diffrn_standards_number         100
_exptl_absorpt_coefficient_mu    15.84
_exptl_absorpt_correction_T_max  0.1733
_exptl_absorpt_correction_T_min  0.1388
_exptl_absorpt_correction_type   spherical
_exptl_crystal_colour            'Colourless '
_exptl_crystal_density_diffrn    4.44
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Sphere '
_exptl_crystal_F_000             1180.47
_exptl_crystal_size_rad          0.087(5)
_refine_diff_density_max         7.83
_refine_diff_density_min         -4.93
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.071(9)
_refine_ls_extinction_coef       62.4(15)
_refine_ls_extinction_method     'Larsen (1970)'
_refine_ls_goodness_of_fit_obs   1.4451
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         5759
_refine_ls_R_factor_obs          0.0279
_refine_ls_shift/esd_max         0.007260
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0323
_reflns_number_observed          5759
_reflns_number_total             6358
_reflns_observed_criterion       I>3.00\s(I)
_[local]_cod_data_source_file    an0545.cif
_[local]_cod_data_source_block   C86RTA
_[local]_cod_cif_authors_sg_H-M  'P n a 21 '
_[local]_cod_chemical_formula_sum_orig 'As2 Cs1.73 O10 Rb0.27 Ti2 '
_cod_database_code               2002911
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z
-x,-y,z+1/2
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
Rb1 0.01670(10) 0.00930(10) 0.0439(2) 0.00325(8) 0.00700(10) 0.00450(10)
Rb2 0.01136(9) 0.01318(9) 0.02960(10) 0.00301(7) 0.00248(9) 0.00452(9)
Cs1 0.01670(10) 0.00930(10) 0.0439(2) 0.00325(8) 0.00700(10) 0.00450(10)
Cs2 0.01136(9) 0.01318(9) 0.02960(10) 0.00301(7) 0.00248(9) 0.00452(9)
Ti1 0.0062(2) 0.0082(2) 0.0046(2) 0.0000(2) -0.00010(10) 0.0012(2)
Ti2 0.0063(2) 0.0066(2) 0.0052(2) -0.00040(10) 0.0010(2) 0.0003(2)
As1 0.00475(9) 0.00640(10) 0.00582(9) -0.00004(9) -0.00071(8) 0.00010(10)
As2 0.00710(10) 0.00570(10) 0.00570(10) -0.00020(10) 0.00030(10) -0.00065(9)
O1 0.0120(10) 0.0140(10) 0.0120(10) -0.0022(9) -0.0039(8) 0.0074(9)
O2 0.0090(10) 0.0150(10) 0.0130(10) 0.0029(8) -0.0044(8) -0.0066(8)
O3 0.0067(9) 0.0122(9) 0.0130(10) -0.0012(7) 0.0017(7) 0.0026(8)
O4 0.0041(8) 0.0099(9) 0.0210(10) 0.0017(7) 0.0002(7) -0.0029(8)
O5 0.0090(9) 0.0120(10) 0.0076(9) -0.0008(8) -0.0013(7) 0.0038(7)
O6 0.0087(9) 0.0109(9) 0.0089(9) 0.0005(7) 0.0024(7) 0.0025(7)
O7 0.0140(10) 0.0074(9) 0.0140(10) -0.0027(8) 0.0054(8) -0.0012(8)
O8 0.0150(10) 0.0071(9) 0.0170(10) 0.0016(9) -0.0042(9) -0.0009(8)
O9 0.0100(10) 0.0140(10) 0.0095(9) 0.0033(8) -0.0035(8) -0.0045(8)
O10 0.0140(10) 0.0120(10) 0.0092(9) -0.0040(8) 0.0041(8) -0.0045(8)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
Rb1 0.38625(2) 0.78497(4) 0.35215(3) 0.0233 Uani 0.211(5)
Rb2 0.11002(2) 0.69595(3) 0.09538(3) 0.0180 Uani 0.057(5)
Cs1 0.38625(2) 0.78497(4) 0.35215(3) 0.0233 Uani 0.789(5)
Cs2 0.11002(2) 0.69595(3) 0.09538(3) 0.0180 Uani 0.943(5)
Ti1 0.37252(4) 0.50188(8) 0.00118(5) 0.0063 Uani 1.0000
Ti2 0.25170(4) 0.26524(8) 0.25307(6) 0.0060 Uani 1.0000
As1 0.50131(2) 0.32641(4) 0.25808(4) 0.0057 Uani 1.0000
As2 0.17813(2) 0.50071(5) 0.51257(4) 0.0062 Uani 1.0000
O1 0.4861(2) 0.4759(4) 0.1368(2) 0.0128 Uani 1.0000
O2 0.5149(2) 0.4617(4) 0.3889(2) 0.0124 Uani 1.0000
O3 0.3982(2) 0.1915(4) 0.2837(2) 0.0105 Uani 1.0000
O4 0.6026(2) 0.1836(4) 0.2378(3) 0.0116 Uani 1.0000
O5 0.2157(2) -0.0589(4) 0.6424(2) 0.0094 Uani 1.0000
O6 0.2179(2) 0.0551(4) 0.3933(2) 0.0095 Uani 1.0000
O7 0.1115(2) 0.3006(4) 0.5497(3) 0.0119 Uani 1.0000
O8 0.1110(2) 0.6999(4) 0.4759(3) 0.0133 Uani 1.0000
O9 0.2532(2) 0.5470(4) 0.6360(2) 0.0111 Uani 1.0000
O10 0.2566(2) 0.4498(4) 0.3944(2) 0.0115 Uani 1.0000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'Rb  ' -0.9393 2.9676 International_Tables_Vol_IV_Table_2.2B
'Cs  ' -0.3680 2.1192 International_Tables_Vol_IV_Table_2.2B
'Ti  ' 0.2776 0.4457 International_Tables_Vol_IV_Table_2.2B
'As  ' 0.0499 2.0058 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 International_Tables_Vol_IV_Table_2.2B
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Ti1 O2 . . 4_664 82.60(10) no
O1 Ti1 O5 . . 2_554 83.80(10) no
O2 Ti1 O5 4_664 . 2_554 165.90(10) no
O1 Ti1 O6 . . 2_554 172.60(10) no
O2 Ti1 O6 4_664 . 2_554 96.30(10) no
O5 Ti1 O6 2_554 . 2_554 97.60(10) no
O1 Ti1 O7 . . 2_554 80.70(10) no
O2 Ti1 O7 4_664 . 2_554 87.10(10) no
O5 Ti1 O7 2_554 . 2_554 94.40(10) no
O6 Ti1 O7 2_554 . 2_554 91.90(10) no
O1 Ti1 O8 . . 2_544 85.90(10) no
O2 Ti1 O8 4_664 . 2_544 87.90(10) no
O5 Ti1 O8 2_554 . 2_544 87.40(10) no
O6 Ti1 O8 2_554 . 2_544 101.40(10) no
O7 Ti1 O8 2_554 . 2_544 166.30(10) no
O3 Ti2 O4 . . 3_455 173.70(10) no
O3 Ti2 O5 . . 2_554 92.00(10) no
O4 Ti2 O5 3_455 . 2_554 94.30(10) no
O3 Ti2 O6 . . . 85.80(10) no
O4 Ti2 O6 3_455 . . 87.80(10) no
O5 Ti2 O6 2_554 . . 177.20(10) no
O3 Ti2 O9 . . 2_544 87.00(10) no
O4 Ti2 O9 3_455 . 2_544 92.70(10) no
O5 Ti2 O9 2_554 . 2_544 95.70(10) no
O6 Ti2 O9 . . 2_544 86.00(10) no
O3 Ti2 O10 . . . 90.10(10) no
O4 Ti2 O10 3_455 . . 89.10(10) no
O5 Ti2 O10 2_554 . . 94.10(10) no
O6 Ti2 O10 . . . 84.20(10) no
O9 Ti2 O10 2_544 . . 169.90(10) no
O1 As1 O2 . . . 108.90(10) no
O1 As1 O3 . . . 111.10(10) no
O2 As1 O3 . . . 104.70(10) no
O1 As1 O4 . . . 110.70(10) no
O2 As1 O4 . . . 109.60(10) no
O3 As1 O4 . . . 111.60(10) no
O7 As2 O8 . . . 115.20(10) no
O7 As2 O9 . . . 106.60(10) no
O8 As2 O9 . . . 110.60(10) no
O7 As2 O10 . . . 110.10(10) no
O8 As2 O10 . . . 109.20(10) no
O9 As2 O10 . . . 104.50(10) no
Ti1 O1 As1 . . . 132.5(2) no
Ti1 O2 As1 4_665 . . 131.7(2) no
Ti2 O3 As1 . . . 128.80(10) no
Ti2 O4 As1 3_555 . . 133.10(10) no
Ti1 O5 Ti2 2_545 . 2_545 145.1(2) no
Ti1 O6 Ti2 2_545 . . 140.30(10) no
Ti1 O7 As2 2_545 . . 132.20(10) no
Ti1 O8 As2 2_555 . . 135.3(2) no
Ti2 O9 As2 2_555 . . 128.7(2) no
Ti2 O10 As2 . . . 133.4(2) no
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
Ti1 O1 . . 2.116(3) no
Ti1 O2 . 4_664 1.951(3) no
Ti1 O5 . 2_554 1.967(2) no
Ti1 O6 . 2_554 1.718(2) no
Ti1 O7 . 2_554 2.119(3) no
Ti1 O8 . 2_544 2.094(3) no
Ti2 O3 . . 2.063(3) no
Ti2 O4 . 3_455 2.044(3) no
Ti2 O5 . 2_554 1.744(2) no
Ti2 O6 . . 2.127(2) no
Ti2 O9 . 2_544 1.950(3) no
Ti2 O10 . . 1.971(2) no
As1 O1 . . 1.665(3) no
As1 O2 . . 1.688(3) no
As1 O3 . . 1.689(2) no
As1 O4 . . 1.692(2) no
As2 O7 . . 1.684(3) no
As2 O8 . . 1.681(3) no
As2 O9 . . 1.693(2) no
As2 O10 . . 1.685(2) no