A slipped multi-decker zirconium complex with an eta^7^:eta^2^-bridging cycloheptatrienyl ligand
Andreas Glockner; Constantin G. Daniliuc; Matthias Freytag; Peter G. Jones; Matthias Tamm; Chem.Commun. 48 (2012) 6598–; doi:10.1039/c2cc32961a

data_7107891
_publ_section_title
;
 A slipped multi-decker zirconium complex with an eta^7^:eta^2^-bridging
 cycloheptatrienyl ligand
;
_journal_name_full               Chem.Commun.
_journal_page_first              6598
_journal_paper_doi               10.1039/c2cc32961a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C17 H33 N O Si2 Zr'
_chemical_formula_weight         414.84
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.648(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2102(2)
_cell_length_b                   10.7387(2)
_cell_length_c                   19.2391(4)
_cell_measurement_reflns_used    19007
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.7899
_cell_measurement_theta_min      4.1133
_cell_volume                     2079.62(7)
_computing_cell_refinement
;
?
;
_computing_data_collection
;
?
;
_computing_data_reduction
;
?
;
_computing_molecular_graphics    'BRUKER XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0120
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22020
_diffrn_reflns_theta_full        72.50
_diffrn_reflns_theta_max         75.98
_diffrn_reflns_theta_min         4.39
_exptl_absorpt_coefficient_mu    5.437
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.00114(6)
_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   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0300P)^2^+1.0255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0518
_reflns_number_gt                4248
_reflns_number_total             4301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32961a.txt
_cod_data_source_block           temp_andyg51
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7107891