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_4329883
_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         'C29 H30 B3 Co3 Mo2 O9 Te'
_chemical_formula_sum            'C29 H30 B3 Co3 Mo2 O9 Te'
_chemical_formula_weight         1051.23
_chemical_name_systematic
;

 ?

;
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_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                74.313(3)
_cell_angle_beta                 76.110(3)
_cell_angle_gamma                63.926(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3465(7)
_cell_length_b                   11.6799(7)
_cell_length_c                   16.5804(10)
_cell_measurement_reflns_used    8151
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.40
_cell_volume                     1715.61(19)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.793
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24458
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.25
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    3.014
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker,2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_description       Block
_exptl_crystal_F_000             1016
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_exptl_crystal_size_min          0.10
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_refine_diff_density_min         -2.122
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         9662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3008602_si_001_5.cif
_cod_data_source_block           new2
_cod_original_cell_volume        1715.62(19)
_cod_database_code               4329883