New binucleating ligands to support dizirconium organometallics
Hagadorn, John R.; Chemical Communications  (2001) 2144–; doi:10.1039/b106972a

data_7114855
_publ_section_title
;
 New binucleating ligands to support dizirconium organometallics
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2144
_journal_paper_doi               10.1039/b106972a
_journal_year                    2001
_chemical_formula_sum            'C74 H91 N4 O2.5 Zr2'
_chemical_formula_weight         1258.95
_chemical_name_common            (iPr4DBF)Zr2Bn6(Et2O)1.5
_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                109.66(3)
_cell_angle_beta                 102.65(3)
_cell_angle_gamma                105.50(3)
_cell_formula_units_Z            2
_cell_length_a                   11.392(2)
_cell_length_b                   18.274(4)
_cell_length_c                   18.717(4)
_cell_measurement_reflns_used    8776
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      28.91
_cell_measurement_theta_min      2.20
_cell_volume                     3324.7(18)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      135(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Siemens SMART diffractometer-CCD detector'
_diffrn_measurement_method       '0.3 deg omega scans'
_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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32504
_diffrn_reflns_theta_full        31.52
_diffrn_reflns_theta_max         31.52
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1326
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         20243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0760P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                11705
_reflns_number_total             20243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106972a.txt
_cod_data_source_block           jrh008
_cod_original_cell_volume        3324.7(12)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C74 H91 N4 O2.50 Zr2'
_cod_database_code               7114855