Bulky formamidinate complexes of lithium: the first examples of η2:η1-C=N,N' metal amidinate coordination
Cole, Marcus L.; Davies, Aaron J.; Jones, Cameron; Junk, Peter C.; New Journal of Chemistry 29 (2005) 1404–; doi:10.1039/b511519a

data_7051571
_publ_section_title
;
 Bulky formamidinate complexes of lithium: the first examples of
 \h2:\h1-C=N,N' metal amidinate coordination
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1404
_journal_paper_doi               10.1039/b511519a
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         'C30 H50 Li N5'
_chemical_formula_sum            'C30 H50 Li N5'
_chemical_formula_weight         487.69
_chemical_melting_point          348
_chemical_name_common
'[Li{N(2,6-Et2C6H3)C(H)N(2,6-Et2C6H3)}(PMDETA)]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 111.31(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.889(3)
_cell_length_b                   15.094(3)
_cell_length_c                   15.379(3)
_cell_measurement_temperature    123(2)
_cell_volume                     3003.6(12)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        X-Seed
_computing_molecular_graphics    'X-Seed / POV-Ray'
_computing_publication_material  'Microsoft Office 2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.829
_diffrn_measured_fraction_theta_max 0.759
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1647
_diffrn_reflns_av_sigmaI/netI    0.3072
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11714
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.17
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  0.9937
_exptl_absorpt_correction_T_min  0.9874
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'performed as part of the DENZO-SMN package'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_method    empirical
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.3643
_refine_ls_R_factor_gt           0.0924
_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^)+(0.0994P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2948
_reflns_number_gt                1167
_reflns_number_total             5646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b511519a.txt
_cod_data_source_block           Compound_2
_cod_original_cell_volume        3003.6(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051571