#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/19/4301938.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4301938
loop_
_publ_author_name
'Sonja Tragl'
'Markus Ströbele'
'Jochen Glaser'
'Cristian Vicent'
'Rosa Llusar'
'H.-Jürgen Meyer'
_publ_contact_author
;
        H.-Juergen Meyer
        Institut fuer Anorganische Chemie
        Universitaet Tuebingen
        Ob dem Himmelreich 7
        72074 Tuebingen
        Bundesrepublik Deutschland
;
_publ_contact_author_email       juergen.meyer@uni-tuebingen.de
_publ_contact_author_fax         '07071 29-5702'
_publ_contact_author_phone       '07071 29-76226'
_publ_section_title
;
Compounds with the Electron-Rich [W6Cl18]2- Cluster Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3825
_journal_page_last               3831
_journal_paper_doi               10.1021/ic8019843
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         Rb2W6Cl18
_chemical_formula_structural     Rb2[W6Cl18]
_chemical_formula_sum            'Cl18 Rb2 W6'
_chemical_name_systematic        ' dirubidium hexatungsten octadecachloride'
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            1
_cell_length_a                   9.2409487(6)
_cell_length_b                   9.2409487(6)
_cell_length_c                   8.5197163(7)
_cell_measurement_temperature    298(2)
_cell_volume                     630.07012(8)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 PSD
_diffrn_measurement_device_type  'Stoe STADI-P'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_type           X-ray
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Cu
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.010000
_pd_meas_2theta_range_max        129.99001
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        12500
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.010000
_pd_proc_2theta_range_max        129.9900
_pd_proc_2theta_range_min        5.0000
_pd_proc_ls_background_function  polynom
_pd_proc_ls_pref_orient_corr     ' March'
_pd_proc_ls_profile_function     pseudo-voigt
_pd_proc_ls_prof_R_factor        10.6842
_pd_proc_ls_prof_wR_expected     11.4932
_pd_proc_ls_prof_wR_factor       14.2316
_pd_proc_wavelength              1.540598
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     34
_refine_ls_number_reflns         738
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            8.1421
_cod_data_source_file            ic8019843_si_001_6.cif
_cod_data_source_block           Rb2W6Cl18
_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 
;
_cod_original_cell_volume        630.07(2)
_cod_original_formula_sum        Rb2W6Cl18
_cod_database_code               4301938
#BEGIN Tags that were not found in dictionaries:
_pd_proc_ls_prof_cr_factor       21.8112
_pd_proc_ls_prof_cwr_factor      23.5173
_pd_proc_ls_prof_cwr_expected    18.9923
_pd_proc_ls_prof_chi2            1.5333
_pd_proc_ls_prof_echi2           1.3674
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-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_occupancy
_atom_site_adp_type
_atom_site_type_symbol
W1 0.16787(20) 0.18804(19) 0.1357(2) 0.0059(5) 1.00000 Uiso W
Cl1 0.2189(12) 0.0220(15) 0.3253(9) 0.023(3) 1.00000 Uiso CL
Cl2 0.1745(17) 0.4210(12) 0.0068(14) 0.025(4) 1.00000 Uiso CL
Rb1 0.66667 0.33333 0.4290(11) 0.050(4) 0.99999 Uiso RB
Cl3 0.3780(12) 0.4164(12) 0.3007(9) 0.013(3) 1.00000 Uiso CL
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
w 29.08180 1.72029 15.43000 9.22590 14.43270 0.32170 5.11982 57.05600 9.88750
-6.04800 5.57700
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
cl 11.46040 0.01040 7.19640 1.16620 6.25560 18.51940 1.64550 47.77840 -9.55740
0.34800 0.70200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
rb 17.17840 1.78880 9.64350 17.31510 5.13990 0.27480 1.52920 164.93399 3.48730
-0.57400 1.60800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
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
? ? ? ? ? ? ? ?
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
? ? ? ? ? ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
