Bis(indenyl)hafnium Chemistry: Ligand-Induced Haptotropic Rearrangement and Fundamental Reactivity Studies at a Reduced Hafnium Center
Pun, Doris; Leopold, Scott M.; Bradley, Christopher A.; Lobkovsky, Emil; Chirik, Paul J.; Organometallics 28 (2009) 2471–; doi:10.1021/om900046e

data_4069134
_publ_section_title
;
 Bis(indenyl)hafnium Chemistry: Ligand-Induced Haptotropic Rearrangement
 and Fundamental Reactivity Studies at a Reduced Hafnium Center
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              2471
_journal_paper_doi               10.1021/om900046e
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C34 H54 Hf O Si4'
_chemical_formula_sum            'C34 H54 Hf O Si4'
_chemical_formula_weight         769.62
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.832(6)
_cell_angle_beta                 74.235(6)
_cell_angle_gamma                78.493(6)
_cell_formula_units_Z            4
_cell_length_a                   11.703(3)
_cell_length_b                   16.879(4)
_cell_length_c                   21.359(6)
_cell_measurement_reflns_used    9651
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.21
_cell_volume                     3945.2(18)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT+'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            80836
_diffrn_reflns_theta_full        30.99
_diffrn_reflns_theta_max         30.99
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    2.788
_exptl_absorpt_correction_T_max  0.9210
_exptl_absorpt_correction_T_min  0.6055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         4.366
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         24736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+1.4340P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                19285
_reflns_number_total             24736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900046e_si_002.cif
_cod_data_source_block           cb49
_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069134