Antimony−Antimony Bond Formation by Reductive Elimination from a Hafnium Bis(stibido) Complex
Waterman, Rory; Tilley, T. Don; Inorganic Chemistry 45 (2006) 9625–9627; doi:10.1021/ic061826q

data_4333199
_publ_section_title
;
 Antimony&#x2212;Antimony Bond Formation by Reductive Elimination from a
 Hafnium Bis(stibido) Complex
;
_journal_issue                   24
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9625
_journal_page_last               9627
_journal_paper_doi               10.1021/ic061826q
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C56.5 H69 Hf Sb2'
_chemical_formula_weight         1170.11
_chemical_name_systematic
; 
 ? 
;
_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                76.623(5)
_cell_angle_beta                 84.637(5)
_cell_angle_gamma                74.514(5)
_cell_formula_units_Z            2
_cell_length_a                   11.093(4)
_cell_length_b                   12.676(4)
_cell_length_c                   18.803(6)
_cell_measurement_temperature    127(2)
_cell_volume                     2477.4(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      127(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_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  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14041
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    3.208
_exptl_absorpt_correction_T_max  0.7834
_exptl_absorpt_correction_T_min  0.5523
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.426
_refine_diff_density_min         -2.522
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0964P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                6436
_reflns_number_total             9248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061826qsup1.cif
_cod_data_source_block           rw0206m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C56.50 H69 Hf Sb2'
_cod_database_code               4333199