(“Ferrocene-salaldiminato”)zirconium Complexes for Ethylene Polymerization Catalysis: The Role of the Bulky Substituents
Wang, Xiaowu; Fröhlich, Roland; Daniliuc, Constantin G.; Rieger, Bernhard; Jonovic, Aleksandra; Kehr, Gerald; Erker, Gerhard; Organometallics 31 (2012) 6741–; doi:10.1021/om3004509

data_4079074
_publ_section_title
;
 (&#x201C;Ferrocene-salaldiminato&#x201D;)zirconium Complexes for Ethylene
 Polymerization Catalysis: The Role of the Bulky Substituents
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              6741
_journal_paper_doi               10.1021/om3004509
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C17 H25 Br Fe O Si2'
_chemical_formula_weight         437.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                85.3350(10)
_cell_angle_beta                 72.4290(10)
_cell_angle_gamma                74.1800(10)
_cell_formula_units_Z            4
_cell_length_a                   9.9389(2)
_cell_length_b                   14.2081(2)
_cell_length_c                   15.4979(3)
_cell_measurement_reflns_used    3608
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      4.08
_cell_volume                     2007.37(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_source         'rotating anode Nonius Fr591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18119
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    2.860
_exptl_absorpt_correction_T_max  0.6736
_exptl_absorpt_correction_T_min  0.4343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor,2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.099(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         12435
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0815P)^2^+2.8291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                11697
_reflns_number_total             12435
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3004509_si_010.cif
_cod_data_source_block           erk5477
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4079074