#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/29/2222979.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_2222979
loop_
_publ_author_name
'Terebilenko, Kateryna V.'
'Zatovsky, Igor V.'
'Baumer, Vyacheslav N.'
'Slobodyanik, Nikolay S.'
_publ_section_title
;
 Cs₂Bi(PO₄)(WO₄)
;
_journal_coeditor_code           BR2113
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i67
_journal_paper_doi               10.1107/S160053680903147X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Cs2 Bi (P O4) (W O4)'
_chemical_formula_structural     'Cs2 Bi (W O4)(P O4)'
_chemical_formula_sum            'Bi Cs2 O8 P W'
_chemical_formula_weight         817.61
_chemical_name_systematic
;
Dicaesium bismuth(III) phosphate(V) tungstate(VI)
;
_space_group_IT_number           73
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2c'
_symmetry_space_group_name_H-M   'I b c a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.3144(10)
_cell_length_b                   12.6352(5)
_cell_length_c                   7.1412(3)
_cell_measurement_reflns_used    10697
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      3.22
_cell_volume                     1923.21(14)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
'WinGX (Farrugia, 1999) and enCIFer (Allen et al.,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur-3'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1564
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10697
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    37.866
_exptl_absorpt_correction_T_max  0.1735
_exptl_absorpt_correction_T_min  0.0614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.173
_refine_diff_density_min         -2.633
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.21
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         1396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.21
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0396P)²+22.3992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                1227
_reflns_number_total             1396
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br2113.cif
_cod_data_source_block           I
_cod_database_code               2222979
_cod_database_fobs_code          2222979
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, y+1, -z+1'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z-1/2'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z'
loop_
_atom_site_type_symbol
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi Bi1 0.25 0.58662(4) 0 0.01381(17) Uani d S 1 . .
Cs Cs1 0.09029(3) 0.83471(6) 0.21999(11) 0.0233(2) Uani d . 1 . .
W W1 0.09279(3) 0.5 0.25 0.01566(18) Uani d S 1 . .
P P1 0.25 0.8232(3) 0 0.0081(6) Uani d S 1 . .
O O1 0.2413(4) 0.8984(6) 0.1675(11) 0.0204(17) Uani d . 1 . .
O O2 0.3072(4) 0.7487(6) 0.0220(11) 0.0173(15) Uani d . 1 . .
O O3 0.1403(4) 0.5328(8) 0.0513(13) 0.0258(18) Uani d . 1 . .
O O4 0.0440(4) 0.3925(8) 0.1847(13) 0.031(2) Uani d . 1 . .
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
Bi1 0.0116(3) 0.0135(3) 0.0162(3) 0 -0.00033(18) 0
Cs1 0.0166(4) 0.0290(4) 0.0243(4) 0.0014(3) -0.0003(2) 0.0005(3)
W1 0.0107(3) 0.0162(3) 0.0201(3) 0 0 0.0007(2)
P1 0.0077(15) 0.0086(13) 0.0080(15) 0 -0.0014(10) 0
O1 0.034(5) 0.015(3) 0.012(4) -0.004(3) 0.002(3) -0.003(3)
O2 0.013(4) 0.017(3) 0.021(4) -0.001(3) 0.000(3) 0.003(3)
O3 0.013(4) 0.036(5) 0.028(4) -0.007(4) -0.004(3) 0.006(4)
O4 0.020(5) 0.032(5) 0.040(5) -0.013(4) 0.007(4) -0.013(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.368 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
? ? ? ? ? ? ?
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
Bi1 O2 . 2.388(8) yes
Bi1 O2 8_544 2.388(8) no
Bi1 O1 13_565 2.389(8) yes
Bi1 O1 12_575 2.389(8) no
Bi1 O3 8_544 2.463(8) yes
Bi1 O3 . 2.463(8) no
Bi1 O1 10 2.669(8) yes
Bi1 O1 15_545 2.669(8) no
Cs1 O2 8_544 2.990(8) yes
Cs1 O4 4 3.031(9) yes
Cs1 O2 13_565 3.046(8) yes
Cs1 O3 12_576 3.088(9) yes
Cs1 O4 3_565 3.111(10) yes
Cs1 O4 10_565 3.140(9) yes
Cs1 O1 . 3.338(9) yes
Cs1 O3 10_565 3.339(9) yes
W1 O4 . 1.774(9) yes
W1 O4 3_565 1.774(9) no
W1 O3 3_565 1.792(9) yes
W1 O3 . 1.792(9) no
P1 O1 . 1.539(8) yes
P1 O1 8_544 1.539(8) yes
P1 O2 8_544 1.549(8) yes
P1 O2 . 1.549(8) no
