Pentadienyls vs Cyclopentadienyls and Reversal of Metal-Ligand Bonding Affinity with Metal Oxidation State: Synthesis, Molecular Structures, and Electronic Structures of High-Valent Zirconium Pentadienyl Complexes
Asha Rajapakshe; Nadine E. Gruhn; Dennis L. Lichtenberger; Rehan Basta; Atta M. Arif; Richard D. Ernst; Journal of the American Chemical Society 126 (2004) 14105–14116; doi:10.1021/ja040123+

data_4113102
_publ_section_title
;
 Pentadienyls vs Cyclopentadienyls and Reversal of Metal-Ligand Bonding
 Affinity with Metal Oxidation State: Synthesis, Molecular Structures, and
 Electronic Structures of High-Valent Zirconium Pentadienyl Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14105
_journal_page_last               14116
_journal_paper_doi               10.1021/ja040123+
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C13 H16 Br2 Zr'
_chemical_formula_weight         423.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                91.077(3)
_cell_angle_beta                 103.919(4)
_cell_angle_gamma                104.246(4)
_cell_formula_units_Z            2
_cell_length_a                   6.8198(3)
_cell_length_b                   9.4658(7)
_cell_length_c                   11.7016(8)
_cell_measurement_reflns_used    2334
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     708.22(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4897
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    6.391
_exptl_absorpt_correction_T_max  0.8314
_exptl_absorpt_correction_T_min  0.2677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.726
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3181
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0573
_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^)+(0.1035P)^2^+0.8011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                2486
_reflns_number_total             3181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0401232B_s1_1.cif
_cod_data_source_block           rde084
_cod_database_code               4113102