Bis(“ferrocene-saliminato”) group 4 metal complexes: synthesis, structural features and use in homogenous Ziegler‒Natta polymerization catalysis
Niemeyer, Jochen; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard; Dalton Transactions  (2009) 3731–3741; doi:10.1039/b822741a

data_7001275
_publ_section_title
;
 Bis(&#x201C;ferrocene-saliminato&#x201D;) group 4 metal complexes:
 synthesis, structural features and use in homogenous Ziegler--Natta
 polymerization catalysis
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3731
_journal_page_last               3741
_journal_paper_doi               10.1039/b822741a
_journal_year                    2009
_chemical_formula_moiety         '3 (C46 H52 Cl2 Fe2 N2 O2 Ti), C7H8'
_chemical_formula_sum            'C48.33 H54.67 Cl2 Fe2 N2 O2 Ti'
_chemical_formula_weight         926.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   15.3532(2)
_cell_length_b                   31.8628(6)
_cell_length_c                   14.3849(2)
_cell_measurement_reflns_used    9419
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      0.41
_cell_volume                     7037.03(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31187
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.8010
_exptl_absorpt_correction_T_min  0.7077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.029(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         12364
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                8419
_reflns_number_total             12364
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822741a.txt
_cod_data_source_block           erk4300
_cod_original_sg_symbol_H-M      P21212
_cod_database_code               7001275