Nonchelated d0 Zirconium-Alkoxide-Alkene Complexes
Edward J. Stoebenau; Richard F. Jordan; Journal of the American Chemical Society 128 (2006) 8162–8175; doi:10.1021/ja0575225

data_4110652
_publ_section_title
;
 Nonchelated d0 Zirconium-Alkoxide-Alkene Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8162
_journal_page_last               8175
_journal_paper_doi               10.1021/ja0575225
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C37 H13 B Cl0.5 F20 O Zr'
_chemical_formula_weight         973.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_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                89.956(4)
_cell_angle_beta                 85.384(4)
_cell_angle_gamma                87.814(4)
_cell_formula_units_Z            2
_cell_length_a                   9.900(2)
_cell_length_b                   12.250(3)
_cell_length_c                   14.111(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1704.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10158
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  0.9418
_exptl_absorpt_correction_T_min  0.8233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
absorption corrections were made based on correspondance of
equivalent intensities usingprogram SADABS (G. Sheldrick, Bruker 
Analytical X-ray Systems, Madison, WI)
;
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_F_000             953
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.417
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         5955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0497P)^2^+1.5590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                5006
_reflns_number_total             5955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0575225si20051103_045559.cif
_cod_data_source_block           stoeb01s
_cod_original_formula_sum        'C37 H13 B Cl0.50 F20 O Zr'
_cod_database_code               4110652