A Trimetallic Compound Containing Zn−Zr Bonds: Cp2Zr(ZnR)2(Cp = C5H5; R = C6H3-2,6-(2,4,6-i-Pr3C6H2)2)
Wang, Yuzhong; Quillian, Brandon; Wannere, Chaitanya S.; Wei, Pingrong; Schleyer, Paul v. R.; Robinson, Gregory H.; Organometallics 26 (2007) 3054–; doi:10.1021/om700319k

data_4073424
_publ_section_title
;
 A Trimetallic Compound Containing Zn&#x2212;Zr Bonds:&#x00A0;
 Cp2Zr(ZnR)2(Cp = C5H5; R = C6H3-2,6-(2,4,6-i-Pr3C6H2)2)
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3054
_journal_paper_doi               10.1021/om700319k
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C72 H98 I2 Zn2'
_chemical_formula_weight         1348.04
_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                88.019(2)
_cell_angle_beta                 86.503(2)
_cell_angle_gamma                79.634(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4042(17)
_cell_length_b                   14.4142(18)
_cell_length_c                   18.520(2)
_cell_measurement_temperature    273(2)
_cell_volume                     3512.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47462
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.598
_exptl_absorpt_correction_T_max  0.8565
_exptl_absorpt_correction_T_min  0.4735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         17505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0547P)^2^+3.1900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                8969
_reflns_number_total             17505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700319k-file004.cif
_cod_data_source_block           compound_1
_cod_original_cell_volume        3512.3(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4073424