Insertion Reactions at Cyclobutylene-Bridgedansa-Metallocene Complexes: A Quest for the Influence of Covering Phenylene Units
Chen, Liyi; Nie, Wan-Li; Paradies, Jan; Kehr, Gerald; Fröhlich, Roland; Wedeking, Katrin; Erker, Gerhard; Organometallics 25 (2006) 5333–; doi:10.1021/om0604268

data_4074127
_publ_section_title
;
 Insertion Reactions at Cyclobutylene-Bridgedansa-Metallocene
 Complexes:&#x00A0; A Quest for the Influence of Covering Phenylene Units
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5333
_journal_paper_doi               10.1021/om0604268
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C26 H28 Zr'
_chemical_formula_weight         431.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.72(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   9.361(1)
_cell_length_b                   19.117(1)
_cell_length_c                   34.323(1)
_cell_measurement_temperature    198(2)
_cell_volume                     6111.7(8)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond (Brandeburg, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            62986
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.9224
_exptl_absorpt_correction_T_min  0.8753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995 & 1997)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         14533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+1.5259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                10344
_reflns_number_total             14533
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0604268si20060517_072453.cif
_cod_data_source_block           erk3189
_cod_original_cell_volume        6111.7(7)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4074127