Ligand-Induced Haptotropic Rearrangements in Bis(indenyl)zirconium Sandwich Complexes
Christopher A. Bradley; Emil Lobkovsky; Ivan Keresztes; Paul J. Chirik; Journal of the American Chemical Society 127 (2005) 10291–10304; doi:10.1021/ja052033q

data_4111809
_publ_section_title
;
 Ligand-Induced Haptotropic Rearrangements in Bis(indenyl)zirconium
 Sandwich Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10291
_journal_page_last               10304
_journal_paper_doi               10.1021/ja052033q
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C34 H56 O2 Si4 Zr'
_chemical_formula_sum            'C102 H168 O6 Si12 Zr3'
_chemical_formula_weight         2101.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.506(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7926(17)
_cell_length_b                   25.896(2)
_cell_length_c                   21.9514(12)
_cell_measurement_reflns_used    4612
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      2.54
_cell_volume                     11332.5(14)
_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_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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40487
_diffrn_reflns_theta_max         23.82
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.445
_exptl_absorpt_correction_T_max  0.9781
_exptl_absorpt_correction_T_min  0.8082
_exptl_absorpt_correction_type   'semiempirical by SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      0
_exptl_crystal_description       needle
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1321
_refine_ls_number_reflns         13931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.777
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                9231
_reflns_number_total             13931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja052033qsi20050411_115418.cif
_cod_data_source_block           cb55
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4111809