#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/13/4341380.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_4341380
loop_
_publ_author_name
'Isaeva, Anna'
'Ruck, Michael'
'Schäfer, Konrad'
'Rodewald, Ute Ch'
'Pöttgen, Rainer'
_publ_section_title
;
 Structure and Bonding of Bi4Ir: A Difficult-to-Access Bismuth Iridide
 with a Unique Framework Structure.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              885
_journal_page_last               889
_journal_paper_doi               10.1021/ic502205k
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Bi4 Ir'
_chemical_formula_weight         1028.1
_chemical_name_systematic        ' ?'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            27
_cell_length_a                   26.5666
_cell_length_b                   26.5666
_cell_length_c                   7.0156
_cell_measurement_temperature    293
_cell_volume                     4288.125
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.67
_diffrn_measured_fraction_theta_max 0.66
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_av_sigmaI/netI    0.099
_diffrn_reflns_av_unetI/netI     0.1199
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            5339
_diffrn_reflns_theta_full        17.97
_diffrn_reflns_theta_max         29.84
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    131.155
_exptl_crystal_density_diffrn    10.7462
_exptl_crystal_F_000             11043
_refine_diff_density_max         5.84
_refine_diff_density_min         -5.17
_refine_ls_extinction_coef       38(8)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    0.74
_refine_ls_goodness_of_fit_ref   0.67
_refine_ls_number_constraints    0
_refine_ls_number_parameters     41
_refine_ls_number_reflns         959
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.0017
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                477
_reflns_number_total             959
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            ic502205k_si_001.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4341380.cif.
;
_cod_original_sg_symbol_Hall     '-R 3;-2"'
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Bi4 Ir1'
_cod_database_code               4341380
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z
5 x-y,-y,-z
6 -x,-x+y,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z
11 -x+y,y,z
12 x,x-y,z
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 y+2/3,x+1/3,-z+1/3
17 x-y+2/3,-y+1/3,-z+1/3
18 -x+2/3,-x+y+1/3,-z+1/3
19 -x+2/3,-y+1/3,-z+1/3
20 y+2/3,-x+y+1/3,-z+1/3
21 x-y+2/3,x+1/3,-z+1/3
22 -y+2/3,-x+1/3,z+1/3
23 -x+y+2/3,y+1/3,z+1/3
24 x+2/3,x-y+1/3,z+1/3
25 x+1/3,y+2/3,z+2/3
26 -y+1/3,x-y+2/3,z+2/3
27 -x+y+1/3,-x+2/3,z+2/3
28 y+1/3,x+2/3,-z+2/3
29 x-y+1/3,-y+2/3,-z+2/3
30 -x+1/3,-x+y+2/3,-z+2/3
31 -x+1/3,-y+2/3,-z+2/3
32 y+1/3,-x+y+2/3,-z+2/3
33 x-y+1/3,x+2/3,-z+2/3
34 -y+1/3,-x+2/3,z+2/3
35 -x+y+1/3,y+2/3,z+2/3
36 x+1/3,x-y+2/3,z+2/3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Bi1 Bi 0.06061(4) 0.24008(4) 0.18365(13) Uani 0.0145(3) 36 1 d
Bi2 Bi 0.13027(5) 0.38324(4) 0.03919(15) Uani 0.0187(4) 36 1 d
Bi3 Bi 0.60481(3) 0.39519(3) 0.0325(2) Uani 0.0151(4) 18 1 d
Bi4 Bi 0.75189(3) 0.24811(3) 0.08165(19) Uani 0.0158(5) 18 1 d
Ir1 Ir 0.16937(5) 0 0.5 Uani 0.0130(4) 18 1 d
Ir2 Ir 0.5 0 0 Uani 0.0122(6) 9 1 d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi -4.1077 10.2566 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ir -1.4442 7.9887 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
