Nucleophilic attack at pyridine nitrogen and its use to access a novel mono-anionic ligand for iron-based ethylene polymerisation catalystsElectronic supplementary information (ESI) available: further characterisation data for 2a‒5a. See http://www.rsc.org/suppdata/cc/b2/b203805f/
Clentsmith, Guy K. B.; Gibson, Vernon C.; Hitchcock, Peter B.; Kimberley, Brian S.; Rees, Charles W.; Chemical Communications  (2002) 1498–; doi:10.1039/b203805f

data_7114452
_publ_section_title
;
 Nucleophilic attack at pyridine nitrogen and its use to access a novel
 mono-anionic ligand for iron-based ethylene polymerisation
 catalystsElectronic supplementary information (ESI) available: further
 characterisation data for 2a--5a. See
 http://www.rsc.org/suppdata/cc/b2/b203805f/
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1498
_journal_paper_doi               10.1039/b203805f
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C38 H56 Li N3 O'
_chemical_formula_structural     'C38 H56 Li N3 O'
_chemical_formula_sum            'C38 H56 Li N3 O'
_chemical_formula_weight         577.8
_chemical_name_common            jul1300
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2000-07-14T15:46:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.189(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9736(10)
_cell_length_b                   13.9491(10)
_cell_length_c                   19.6901(14)
_cell_measurement_reflns_used    48336
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.967
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     3542.6(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13102
_diffrn_reflns_theta_full        21.96
_diffrn_reflns_theta_max         21.96
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    0.064
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         4251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+2.4226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1399
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                3340
_reflns_number_total             4251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b203805f.txt
_cod_data_source_block           jul1300
_cod_original_cell_volume        3542.5(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7114452