The Effect of Steric Hindrance on the Association of Telluradiazoles through Te−N Secondary Bonding Interactions
Cozzolino, Anthony F.; Britten, James F.; Vargas-Baca, Ignacio; Crystal Growth & Design 6 (2006) 181–; doi:10.1021/cg050260y

data_4504523
_publ_section_title
;
 The Effect of Steric Hindrance on the Association of Telluradiazoles
 through Te&#x2212;N Secondary Bonding Interactions
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              181
_journal_paper_doi               10.1021/cg050260y
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         ' C6 H2 Br2 N2 Te1, C2 H6 O1 S1'
_chemical_formula_sum            'C8 H8 Br2 N2 O S Te'
_chemical_formula_weight         467.64
_chemical_temperature_decomposition_gt 373
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.118(7)
_cell_angle_beta                 104.354(7)
_cell_angle_gamma                109.822(7)
_cell_formula_units_Z            2
_cell_length_a                   6.9047(16)
_cell_length_b                   8.4309(19)
_cell_length_c                   11.932(3)
_cell_measurement_reflns_used    5338
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      36.28
_cell_measurement_theta_min      1.84
_cell_volume                     606.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT and SADABS (Sheldrick, 1996)'
_computing_molecular_graphics    'WINGX (Farrugia, 1999)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.852
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.1033
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11043
_diffrn_reflns_theta_full        36.28
_diffrn_reflns_theta_max         36.28
_diffrn_reflns_theta_min         1.84
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Bruker Mo rotating-anode generator '
_exptl_absorpt_coefficient_mu    9.183
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.632439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995) & SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.157
_refine_diff_density_min         -2.560
_refine_diff_density_rms         0.275
_refine_ls_extinction_coef       0.0027(8)
_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   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         4994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0589P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                2946
_reflns_number_total             4994
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cg050260ysi20050610_013505.cif
_cod_data_source_block           4.DMSO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        606.8(2)
_cod_original_sg_symbol_H-M      'P 1 -1 1'
_cod_database_code               4504523