Structures and Reactivity of Zr(IV) Chlorobenzene Complexes
Fan Wu; Aswini K. Dash; Richard F. Jordan; Journal of the American Chemical Society 126 (2004) 15360–15361; doi:10.1021/ja044303v

data_4113215
_publ_section_title
;
 Structures and Reactivity of Zr(IV) Chlorobenzene Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15360
_journal_page_last               15361
_journal_paper_doi               10.1021/ja044303v
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C52 H37 B Cl F20 N Zr'
_chemical_formula_weight         1193.31
_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                78.354(3)
_cell_angle_beta                 82.377(3)
_cell_angle_gamma                83.618(3)
_cell_formula_units_Z            4
_cell_length_a                   10.892(2)
_cell_length_b                   13.812(3)
_cell_length_c                   32.591(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4741.6(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            46334
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, SHELXTL (version 5.1) program library 
(G. Sheldrick, Bruker Analytical X-ray Systems, Madison, WI)
;
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.615
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1391
_refine_ls_number_reflns         16686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+2.0076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                14925
_reflns_number_total             16686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja044303vsi20040918_033724.cif
_cod_data_source_block           fanwu20s
_cod_original_cell_volume        4741.7(15)
_cod_database_code               4113215