#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/42/2104225.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_2104225
loop_
_publ_author_name
'Udovenko, Anatoly A.'
'Laptash, Natalia M.'
_publ_section_title
;
 Disorder in crystals of dioxofluorotungstates, (NH₄)₂WO₂F₄ and
 Rb₂WO₂F₄
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              645
_journal_page_last               651
_journal_paper_doi               10.1107/S0108768108033053
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         '(F4 O2 W), 2Rb'
_chemical_formula_sum            'F4 O2 Rb2 W'
_chemical_formula_weight         462.79
_chemical_name_common            'rubidium oxofluorotungstate'
_chemical_name_systematic        'rubidium tungsten oxide fluoride'
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   6.0056(3)
_cell_length_b                   6.0056(3)
_cell_length_c                   4.8636(5)
_cell_measurement_reflns_used    876
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      31.44
_cell_measurement_theta_min      3.92
_cell_volume                     151.915(19)
_computing_cell_refinement       'Bruker SAINT v6.02a (Bruker, 2000)'
_computing_data_collection       'Bruker Smart v5.054 (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT v6.02a (Bruker, 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v5.1 (Bruker, 1998)'
_computing_publication_material  'Bruker SHELXTL v5.1 (Bruker, 1998)'
_computing_structure_refinement  'Bruker SHELXTL v5.1 (Bruker, 1998)'
_computing_structure_solution    'Bruker SHELXTL v5.1 (Bruker, 1998)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       'ω scans'
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1232
_diffrn_reflns_theta_full        31.44
_diffrn_reflns_theta_max         31.44
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    34.935
_exptl_absorpt_correction_T_max  0.18278
_exptl_absorpt_correction_T_min  0.01055
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS v.2.03; Bruker 1999'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.947
_refine_diff_density_min         -1.897
_refine_ls_extinction_coef       0.169(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0130P)²+0.6560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0467
_reflns_number_gt                208
_reflns_number_total             216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bp5013.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-3m1
_cod_original_formula_sum        'F4 O2 Rb2 W '
_cod_database_code               2104225
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-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
W W 0.0000 0.0000 0.0000 0.02998(8) Uani d S 1
Rb Rb 0.6667 0.3333 0.68686(12) 0.02856(12) Uani d S 1
F F 0.3003(4) 0.1501(2) 0.2177(4) 0.0293(5) Uani d SP 0.67
O O 0.3003(4) 0.1501(2) 0.2177(4) 0.0293(5) Uani d SP 0.33
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
W 0.02882(10) 0.02882(10) 0.03229(16) 0.01441(5) 0.000 0.000
Rb 0.02559(15) 0.02559(15) 0.0345(3) 0.01279(8) 0.000 0.000
F 0.0223(9) 0.0294(7) 0.0339(10) 0.0111(5) -0.0077(8) -0.0038(4)
O 0.0223(9) 0.0294(7) 0.0339(10) 0.0111(5) -0.0077(8) -0.0038(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 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
F W F 7 . 180.00(11) y
F W F 7 8 91.59(9) y
F W F . 8 88.41(9) y
F W F 7 3 88.41(9) y
F W F . 3 91.59(9) y
F W F 8 3 88.41(9) y
F W F 7 9 91.59(9) y
F W F . 9 88.41(9) y
F W F 8 9 91.59(9) y
F W F 3 9 180.00(3) y
F W F 7 2 88.41(9) y
F W F . 2 91.59(9) y
F W F 8 2 180.00(12) y
F W F 3 2 91.59(9) y
F W F 9 2 88.41(9) y
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
W F 7 1.887(2) y
W F . 1.887(2) y
W F 8 1.887(2) y
W F 3 1.887(2) y
W F 9 1.887(2) y
W F 2 1.887(2) y
W O 7 1.887(2) y
W O . 1.887(2) y
W O 8 1.887(2) y
W O 3 1.887(2) y
W O 9 1.887(2) y
W O 2 1.887(2) y
W Rb 7_656 3.7871(3) y
W Rb 1_454 3.7871(3) y
W Rb 7_666 3.7871(3) y
W Rb 1_444 3.7871(3) y
W Rb 7_556 3.7871(3) y
W Rb 1_554 3.7871(3) y
Rb F 2_655 2.973(2) y
Rb F . 2.973(2) y
Rb F 3_665 2.973(2) y
Rb O 2_655 2.973(2) y
Rb O . 2.973(2) y
Rb O 3_665 2.973(2) y
Rb F 8_666 3.0434(4) y
Rb F 7_656 3.0434(4) y
Rb F 9_556 3.0434(4) y
Rb F 9_656 3.0434(4) y
Rb F 8_556 3.0434(4) y
Rb F 7_666 3.0434(4) y
Rb O 8_666 3.0434(4) y
Rb O 7_656 3.0434(4) y
Rb O 9_556 3.0434(4) y
Rb O 9_656 3.0434(4) y
Rb O 8_556 3.0434(4) y
Rb O 7_666 3.0434(4) y
Rb F 2_656 3.209(2) y
Rb F 3_666 3.209(2) y
Rb F 1_556 3.209(2) y
Rb O 2_656 3.209(2) y
Rb O 3_666 3.209(2) y
Rb O 1_556 3.209(2) y
F F 8 2.631(4) y
F F 9 2.631(4) y
F F 3 2.705(4) y
F F 2 2.705(4) y
F Rb 7_656 3.0434(4) y
F Rb 7_666 3.0434(4) y
F F 9_556 3.159(4) y
F F 8_556 3.159(4) y
