A Three-Dimensional Iodo-Bridged Mixed-Valence Gold(I, III) Compound, Cs~2~Au^I^Au^III^I~6~
Matsushita, Nobuyuki; Kitagawa, Hiroshi; Kojima, Norimichi; Acta Crystallographica Section C 53 (1997) 663–666; doi:10.1107/S0108270197000279

data_2006239
_publ_contact_author
;  Dr. Nobuyuki MATSUSHITA
   Department of Chemistry
   College of Arts and Sciences
   The University of Tokyo
   Komaba 3-8-1, Meguro
   Tokyo 153
   Japan
;
_publ_section_title
;
 A Three-Dimensional Iodo-Bridged Mixed-Valence Gold(I, III) Compound,
 Cs~2~Au^I^Au^III^I~6~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              663
_journal_page_last               666
_journal_paper_doi               10.1107/S0108270197000279
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     'Cs2 (Au I2)(Au I4)'
_chemical_formula_sum            'Au2 Cs2 I6'
_chemical_formula_weight         1421.169
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2840(10)
_cell_length_b                   8.2840(10)
_cell_length_c                   12.092(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      10.1
_cell_volume                     829.8(2)
_diffrn_ambient_temperature      297
_diffrn_measurement_device       'RIGAKU AFC5S diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1063
_diffrn_reflns_theta_max         35.00
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    32.94
_exptl_absorpt_correction_T_max  0.1151
_exptl_absorpt_correction_T_min  0.0126
_exptl_absorpt_correction_type
'Gaussian integration method (Busing & Levy, 1957)'
_exptl_crystal_colour            'Dark bronze'
_exptl_crystal_density_diffrn    5.69
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1172
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.93
_refine_diff_density_min         -2.04
_refine_ls_extinction_coef       'g = 0.26(1) \\times 10^-4^'
_refine_ls_extinction_method
'Zachariasen (1967) type I, isotropic Gaussian'
_refine_ls_goodness_of_fit_obs   2.66
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         483
_refine_ls_R_factor_obs          .0698
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)+0.0004Fo^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0851
_reflns_number_observed          497
_reflns_number_total             573
_reflns_observed_criterion       >3sigma(F)
_cod_data_source_file            oa1010.cif
_cod_data_source_block           CAI
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2018-08-07

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo)+0.0004Fo^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo)+0.0004Fo^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Cs2 Au2 I6'
_cod_database_code               2006239