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_4504521
_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 H4 N2 Te'
_chemical_formula_sum            'C6 H4 N2 Te'
_chemical_formula_weight         231.71
_chemical_name_common            1,2,7-Benzotelluradiazole
_chemical_name_systematic        1,2,7-Benzotelluradiazole
_chemical_temperature_decomposition_gt 373
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.399(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   10.397(5)
_cell_length_b                   11.403(6)
_cell_length_c                   22.459(12)
_cell_measurement_reflns_used    3933
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.68
_cell_volume                     2610(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT and TWINABS (Sheldrick, 2002)'
_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_pressure         '101.3 '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.856
_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  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11312
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.68
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Bruker Mo rotating-anode generator '
_exptl_absorpt_coefficient_mu    4.457
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.087347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995) & TWINABS (Sheldrick 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1696
_exptl_crystal_recrystallization_method
'crytallized from saturated solution of dry pyridine'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.199
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       0.00090(14)
_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   1.084
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         6507
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0599
_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^)+(0.1035P)^2^+54.8756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1672
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                5714
_reflns_number_total             6507
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cg050260ysi20050610_013505.cif
_cod_data_source_block           3c
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4504521