Synthesis and structures of dinuclear low-coordinate lithium and zirconium(IV) complexes derived from the diamido ligands 1,3-(CH2C6H3R12)2C6H4(R1= Me or Pri)
Stéphane Daniele; Peter B. Hitchcock; Michael F. Lappert; Terence A. Nile; Colette M. Zdanski; J. Chem. Soc., Dalton Trans.  (2002) 3980–3984; doi:10.1039/b206508h

data_7011990
_publ_section_title
;
 Synthesis and structures of dinuclear low-coordinate lithium and
 zirconium(IV) complexes derived from the diamido ligands
 1,3-(CH2C6H3R12)2C6H4(R1= Me or Pri)
;
_journal_issue                   21
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3980
_journal_page_last               3984
_journal_paper_doi               10.1039/b206508h
_journal_year                    2002
_chemical_formula_sum            'C44 H74 N8 Zr2'
_chemical_formula_weight         897.55
_chemical_name_common            '[C6H4{CH2N(C6H4iPr2)Zr(NMe2)3}2]'
_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                75.53(4)
_cell_angle_beta                 77.94(3)
_cell_angle_gamma                84.97(3)
_cell_formula_units_Z            2
_cell_length_a                   11.315(4)
_cell_length_b                   12.706(6)
_cell_length_c                   18.040(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7
_cell_volume                     2454.2(18)
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_collection       'Nonius CAD4 software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius CAD4'
_diffrn_measurement_method       'omega-2theta 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1413
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6799
_diffrn_reflns_theta_full        22.98
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scans
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+2.1773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1682
_reflns_number_gt                4020
_reflns_number_total             6799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206508h.txt
_cod_data_source_block           nov797-(MFL-4)
_cod_original_cell_volume        2454.2(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011990