BaIrIn4 and Ba2Ir4In13: Two In-Rich Polar Intermetallic Structures with Different Augmented Prismatic Environments about the Cations
Andriy M. Palasyuk; John D. Corbett; Inorganic Chemistry 47 (2008) 9344–9350; doi:10.1021/ic8006124

data_4305632
_publ_section_title
;
BaIrIn4 and Ba2Ir4In13: Two In-Rich Polar Intermetallic Structures with
Different Augmented Prismatic Environments about the Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9344
_journal_page_last               9350
_journal_paper_doi               10.1021/ic8006124
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Ba In4 Ir'
_chemical_formula_weight         788.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           51
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.642(2)
_cell_length_b                   4.3958(10)
_cell_length_c                   7.9064(18)
_cell_measurement_reflns_used    1797
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.58
_cell_volume                     300.35(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1797
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    43.464
_exptl_absorpt_correction_T_max  0.271
_exptl_absorpt_correction_T_min  0.064
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    8.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.696
_refine_diff_density_min         -2.879
_refine_diff_density_rms         0.508
_refine_ls_extinction_coef       0.0190(9)
_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   1.147
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0340P)^2^+0.4248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                410
_reflns_number_total             422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8006124_si_002_1.cif
_cod_data_source_block           BaIrIn4
_cod_original_cell_volume        300.34(12)
_cod_database_code               4305632