Hypoelectronic Dimetallaheteroboranes of Group 6 Transition Metals Containing Heavier Chalcogen Elements
Kiran Kumarvarma Chakrahari; Arunabha Thakur; Bijan Mondal; V. Ramkumar; Sundargopal Ghosh; Inorganic Chemistry 52 (2013) 7923–7932; doi:10.1021/ic400432v

data_4335449
_publ_section_title
;
 Hypoelectronic Dimetallaheteroboranes of Group 6 Transition Metals
 Containing Heavier Chalcogen Elements
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7923
_journal_page_last               7932
_journal_paper_doi               10.1021/ic400432v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C10 H15 B5 Te2 W2 '
_chemical_formula_sum            'C10 H15 B5 Te2 W2'
_chemical_formula_weight         812.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8388(5)
_cell_length_b                   10.4032(4)
_cell_length_c                   11.9416(5)
_cell_measurement_reflns_used    5695
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      3.04
_cell_volume                     1594.98(11)
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_collection       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11024
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    17.976
_exptl_absorpt_correction_T_max  0.2216
_exptl_absorpt_correction_T_min  0.0938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.382
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.357
_refine_diff_density_min         -3.223
_refine_diff_density_rms         0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0831P)^2^+10.4143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1422
_reflns_number_gt                1692
_reflns_number_total             2096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400432v_si_002_5.cif
_cod_data_source_block           6
_cod_original_formula_sum        'C10 H15 B5 Te2 W2 '
_cod_database_code               4335449