Novel Class of Heterometallic Cubane and Boride Clusters Containing Heavier Group 16 Elements
Arunabha Thakur; Soumik Sao; V. Ramkumar; Sundargopal Ghosh; Inorganic Chemistry 51 (2012) 8322–8330; doi:10.1021/ic3008602

data_4329884
_publ_section_title
;
 Novel Class of Heterometallic Cubane and Boride Clusters Containing
 Heavier Group 16 Elements
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8322
_journal_page_last               8330
_journal_paper_doi               10.1021/ic3008602
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C34 H30 B3 Co6 Mo2 O14 Te, C H2 Cl2 '
_chemical_formula_sum            'C35 H32 B3 Cl2 Co6 Mo2 O14 Te'
_chemical_formula_weight         1453.00
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.414(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0344(4)
_cell_length_b                   17.3088(7)
_cell_length_c                   23.3171(9)
_cell_measurement_reflns_used    7434
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      34.73
_cell_measurement_theta_min      2.51
_cell_volume                     4452.0(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.678
_diffrn_measurement_device_type  '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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            35651
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.73
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    3.547
_exptl_absorpt_correction_T_max  0.2385
_exptl_absorpt_correction_T_min  0.1014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             2804.0
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.997
_refine_diff_density_min         -1.807
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         13016
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                11189
_reflns_number_total             13016
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3008602_si_001_6.cif
_cod_data_source_block           new
_cod_original_sg_symbol_Hall     '-P 2yn  '
_cod_original_formula_sum        'C35 H32 B3 Cl2 Co6 Mo2 O14 Te '
_cod_database_code               4329884