<i>cis</i>-Di-<i>tert</i>-butylamidotetra-μ-<i>tert</i>-butylimido-di-μ-oxo-tetratellurium diiodide acetonitrile solvate
Jari Konu; Tristram Chivers; Risto S. Laitinen; Gabriele Schatte; Acta Crystallographica Section E 61 (2005) o2251–o2253; doi:10.1107/S1600536805018714

data_2206184
_publ_section_title
;<i>cis</i>-Di-<i>tert</i>-butylamidotetra-\m-<i>tert</i>-butylimido-di-\m-oxo-tetratellurium
 diiodide acetonitrile solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2251
_journal_page_last               o2253
_journal_paper_doi               10.1107/S1600536805018714
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C24 H56 N6 O2 Te4 2+, 2I -, C2 H3 N'
_chemical_formula_moiety         'C24 H56 N6 O2 Te4 2+, 2I -, C2 H3 N'
_chemical_formula_sum            'C26 H59 I2 N7 O2 Te4'
_chemical_formula_weight         1266.00
_chemical_name_systematic
;
cis-Di-tert-butylamidotetra-\m-tert-butylimido-di-\m-oxo-tetratellurium
diiodide acetonitrile solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                81.70(3)
_cell_angle_beta                 86.20(3)
_cell_angle_gamma                71.78(3)
_cell_formula_units_Z            2
_cell_length_a                   12.340(3)
_cell_length_b                   12.836(3)
_cell_length_c                   14.121(3)
_cell_measurement_reflns_used    37429
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.29
_cell_volume                     2101.8(9)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'WinGX (Version 1.64-05; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD (FR540C)'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Enraf--Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37429
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.248
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SHELXTL; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.959
_refine_diff_density_min         -1.395
_refine_ls_extinction_coef       0.00098(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         7399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0109P)^2^+2.0911P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0550
_reflns_number_gt                6465
_reflns_number_total             7399
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6185.cif
_cod_data_source_block           II
_cod_database_code               2206184
_cod_database_fobs_code          2206184