Zirconium Chelates of a Bulky Ferrocene-Based Diamido Ligand
Siemeling, Ulrich; Auch, Tanja-Corinna; Tomm, Sabine; Fink, Heinrich; Bruhn, Clemens; Neumann, Beate; Stammler, Hans-Georg; Organometallics 26 (2007) 1112–; doi:10.1021/om061063e

data_4072813
_publ_section_title
;
 Zirconium Chelates of a Bulky Ferrocene-Based Diamido Ligand
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1112
_journal_paper_doi               10.1021/om061063e
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C40 H56 Fe N2'
_chemical_formula_sum            'C40 H56 Fe N2'
_chemical_formula_weight         620.72
_chemical_name_systematic
;

1,1'-Bis(N-(2,4,6-triisopropyl)-amino)-ferrocen)

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                90.260(4)
_cell_angle_beta                 100.200(4)
_cell_angle_gamma                98.973(4)
_cell_formula_units_Z            3
_cell_length_a                   10.7844(6)
_cell_length_b                   15.6589(9)
_cell_length_c                   15.9946(8)
_cell_measurement_reflns_used    24504
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      1.80
_cell_volume                     2624.4(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Ortep3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36984
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.9520
_exptl_absorpt_correction_T_min  0.8996
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   (Stroud&Secrest,1966)
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         12213
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0779
_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^)+(0.0000P)^2^+9.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                8850
_reflns_number_total             12213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om061063esi20061120_120547.cif
_cod_data_source_block           ta04
_cod_original_cell_volume        2624.4(2)
_cod_database_code               4072813