Structure and Bonding of Bi4Ir: A Difficult-to-Access Bismuth Iridide with a Unique Framework Structure.
Isaeva, Anna; Ruck, Michael; Schäfer, Konrad; Rodewald, Ute Ch; Pöttgen, Rainer; Inorganic chemistry 54 (2015) 885–889; doi:10.1021/ic502205k

data_4341380
_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/(\s^2^(I)+0.0004I^2^)
_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>3\s(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