Structures and Stability of Molecular InBr3Pyx (x= 1-3) Complexes: Unexpected Solid State Stabilization of Dimeric In2Br6Py4As Compared to Valence-Isoelectronic Group 15 and 17 Halogen Bridging Dimers
Igor V. Kazakov; Michael Bodensteiner; Anna S. Lisovenko; Andrew V. Suvorov; Manfred Scheer; Gábor Balázs; Alexey Y. Timoshkin; Inorganic Chemistry 52 (2013) 13207–13215; doi:10.1021/ic402162d

data_4336761
_publ_section_title
;
 Structures and Stability of Molecular InBr3Pyx (x= 1-3) Complexes:
 Unexpected Solid State Stabilization of Dimeric In2Br6Py4As Compared to
 Valence-Isoelectronic Group 15 and 17 Halogen Bridging Dimers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13207
_journal_page_last               13215
_journal_paper_doi               10.1021/ic402162d
_journal_volume                  52
_journal_year                    2013
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C5 H5 Br3 In N'
_chemical_formula_sum            'C5 H5 Br3 In N'
_chemical_formula_weight         433.62
_chemical_name_systematic        ?
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.2768(4)
_cell_length_b                   11.2949(4)
_cell_length_c                   13.6333(6)
_cell_measurement_reflns_used    4848
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      66.4602
_cell_measurement_theta_min      3.2391
_cell_volume                     2044.45(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123(1)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6946
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        66.56
_diffrn_reflns_theta_max         66.56
_diffrn_reflns_theta_min         6.08
_exptl_absorpt_coefficient_mu    31.706
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.818
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.514
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1546P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                1687
_reflns_number_total             1763
_reflns_threshold_expression     >2\s(i)
_cod_data_source_file            ic402162d_si_002.cif
_cod_data_source_block           InBr3py
_cod_database_code               4336761