#------------------------------------------------------------------------------
#$Date: 2016-02-20 04:06:23 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/68/2206809.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_2206809
loop_
_publ_author_name
'Matsushita, Nobuyuki'
'Tanaka, Atsushi'
'Kojima, Norimichi'
_publ_section_title
;
 A three-dimensional iodo-bridged mixed-valence gold(I,III) compound,
 Rb₂[AuII₂][AuIIII₄]
;
_journal_coeditor_code           WM6086
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i201
_journal_page_last               i203
_journal_paper_doi               10.1107/S1600536805025432
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Rb2 [Au I2] [Au I4]'
_chemical_formula_moiety         'Au I2 - , Au I4 - , 2(Rb +)'
_chemical_formula_sum            'Au2 I6 Rb2'
_chemical_formula_weight         1326.28
_chemical_name_systematic
;
Dirubidium diiodoaurate(I) tetraiodoaurate(III)
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 1'
_atom_sites_solution_primary     heavy
_cell_angle_alpha                90.00
_cell_angle_beta                 99.53(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.725(2)
_cell_length_b                   7.9320(10)
_cell_length_c                   11.969(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14.76
_cell_measurement_theta_min      10.03
_cell_volume                     816.9(3)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku, 1987)'
_computing_data_reduction        'Rigaku/AFC Diffractometer Control Software'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELX76  (Sheldrick, 1976)'
_computing_structure_solution    'UNICS3 (Sakurai & Kobayashi, 1979)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0097
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1793
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.49
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    34.88
_exptl_absorpt_correction_T_max  0.1566
_exptl_absorpt_correction_T_min  0.0510
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    5.39
_exptl_crystal_description       plate
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.08
_refine_diff_density_min         -3.89
_refine_ls_extinction_coef       0.00046(8)
_refine_ls_extinction_expression Fc^*^=kFc[1-0.0001xFc²/sin(θ)]
_refine_ls_extinction_method     'SHELX76 (Sheldrick, 1976)'
_refine_ls_goodness_of_fit_ref   1.7201
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         1098
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo)+0.0012Fo²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                1098
_reflns_number_total             1390
_reflns_threshold_expression     F>3σ(F)
_cod_data_source_file            wm6086.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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      'I 2/m'
_cod_database_code               2206809
_cod_database_fobs_code          2206809
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'-x, -y, -z'
'x, -y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, 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
Au1 0.0302(8) 0.0238(7) 0.0294(9) 0.000 0.0039(6) 0.000
Au2 0.0391(9) 0.0463(9) 0.0252(8) 0.000 0.0064(6) 0.000
Rb 0.065(3) 0.069(3) 0.070(3) 0.000 -0.006(2) 0.000
I1 0.0490(9) 0.0378(8) 0.0611(11) -0.0151(7) -0.0007(8) 0.0014(7)
I2 0.0545(13) 0.0653(15) 0.0249(10) 0.000 0.0065(9) 0.000
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Au1 0.0000 0.0000 0.0000 0.0279(5) Uani d S 1 Au
Au2 0.5000 0.5000 0.0000 0.0367(5) Uani d S 1 Au
Rb -0.0029(5) 0.5000 0.2328(4) 0.0699(17) Uani d S 1 Rb
I1 0.2180(2) 0.2344(2) 0.03572(16) 0.0504(5) Uani d . 1 I
I2 0.5679(3) 0.5000 0.21716(18) 0.0482(7) Uani d S 1 I
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Au Au3+ -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au1+ -2.0133 8.8922 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I- -0.7260 1.8120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb+ -1.0440 2.9730 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 0 4
-3 0 1
2 -2 0
0 -4 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
I1 Au1 I1 4 89.39(6) y
I1 Au1 I1 2 90.61(6) y
I1 Au1 I2 5_444 85.68(5) y
I1 Au1 I2 6_545 94.32(5) y
I2 Au2 I1 . 85.49(6) y
I2 Au2 I1 2_655 94.51(6) y
I1 Au2 I1 4_565 78.77(5) y
I1 Au2 I1 2_655 101.23(5) y
Au1 I1 Au2 . 162.59(7) y
Au2 I2 Au1 5 157.33(10) y
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
Au1 I1 . . 2.6435(19) y
Au1 I2 . 7 3.532(2) y
Au2 I2 . . 2.568(2) y
Au2 I1 . . 3.320(2) y
Au1 Au2 . . 5.896(2) n
Au1 Au2 5 . 5.984(2) n
