Crystal Structure, Transport, and Magnetic Properties of an Ir(6+) Compound Ba8Al2IrO14.
Yang, Lin; Pisoni, Andrea; Magrez, Arnaud; Katrych, Sergiy; Arakcheeva, Alla; Dalla Piazza, Bastien; Prša, Krunoslav; Jaćimović, Jaćim; Akrap, Ana; Teyssier, Jérémie; Forró, László; Rønnow, Henrik M; Inorganic chemistry 54 (2015) 4371–4376; doi:10.1021/acs.inorgchem.5b00157

data_4343183
_publ_section_title
;
 Crystal Structure, Transport, and Magnetic Properties of an Ir(6+)
 Compound Ba8Al2IrO14.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4371
_journal_page_last               4376
_journal_paper_doi               10.1021/acs.inorgchem.5b00157
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         '2(Al O4), Ir O6, 8(Ba)'
_chemical_formula_sum            'Al2 Ba8 Ir O14'
_chemical_formula_weight         1568.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.656(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.8283(15)
_cell_length_b                   5.9591(5)
_cell_length_c                   7.6013(5)
_cell_measurement_temperature    90(2)
_cell_volume                     845.82(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12095
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    26.297
_exptl_absorpt_correction_T_max  0.4370
_exptl_absorpt_correction_T_min  0.1699
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle like'
_exptl_crystal_F_000             1326
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.652
_refine_diff_density_min         -7.287
_refine_diff_density_rms         0.471
_refine_ls_extinction_coef       0.00027(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         2014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+51.8678P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                1820
_reflns_number_total             2014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00157_si_001.cif
_cod_data_source_block           lt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 3271 2015-04-21 07:52:19Z andrius 
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_cod_database_code               4343183