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

data_7114856
_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            'C75 H92 N4 O2 Zr2'
_chemical_formula_weight         1263.97
_chemical_name_common            (iPr4Xan)Zr2Bn6(Et2O)
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.940(4)
_cell_length_b                   18.075(4)
_cell_length_c                   21.577(4)
_cell_measurement_reflns_used    5447
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      1.000
_cell_measurement_theta_min      2.262
_cell_volume                     6736(3)
_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 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Siemens SMART with 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  0.1058
_diffrn_reflns_av_sigmaI/netI    0.1527
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            63367
_diffrn_reflns_theta_full        31.53
_diffrn_reflns_theta_max         31.53
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         21557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.1721
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          1.968
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0682P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                10074
_reflns_number_total             21557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106972a.txt
_cod_data_source_block           jrh013
_cod_original_cell_volume        6736(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7114856