Pushing the Frontiers of Hard and Soft Scorpionate Chemistry
Christopher A. Dodds; Alan R. Kennedy; John Reglinski; Mark D. Spicer; Inorganic Chemistry 43 (2004) 394–395; doi:10.1021/ic035167i

data_4310476
_publ_section_title
;
 Pushing the Frontiers of Hard and Soft Scorpionate Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              394
_journal_page_last               395
_journal_paper_doi               10.1021/ic035167i
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H32 B2 N12 S6 Te1'
_chemical_formula_sum            'C26 H34 B2 Cl6 N12 S6 Te'
_chemical_formula_weight         1068.93
_chemical_name_common            Te(Tm)2
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2003-08-07T12:47:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.6840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1347(2)
_cell_length_b                   19.4830(3)
_cell_length_c                   15.2672(3)
_cell_measurement_reflns_used    14876
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     4334.21(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0489773
_diffrn_orient_matrix_UB_12      0.0107306
_diffrn_orient_matrix_UB_13      -0.0306689
_diffrn_orient_matrix_UB_21      -0.0286564
_diffrn_orient_matrix_UB_22      -0.0328225
_diffrn_orient_matrix_UB_23      -0.0499674
_diffrn_orient_matrix_UB_31      -0.0386041
_diffrn_orient_matrix_UB_32      0.0379787
_diffrn_orient_matrix_UB_33      -0.0345182
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32215
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.383
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.079
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         9553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+8.5439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                7333
_reflns_number_total             9553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035167isi20031008_095828.cif
_cod_data_source_block           '[Te(Tm)2].2CHCl3'
_cod_database_code               4310476