Synthesis and characterization of a series of sterically-hindered amidines and their lithium and magnesium complexes
Schmidt, Joseph A. R.; Arnold, John; Journal of the Chemical Society, Dalton Transactions  (2002) 2890–; doi:10.1039/b202235b

data_7011613
_publ_section_title
;
 Synthesis and characterization of a series of sterically-hindered
 amidines and their lithium and magnesium complexes
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2890
_journal_paper_doi               10.1039/b202235b
_journal_year                    2002
_chemical_formula_moiety         'C39 H59 Li N4 '
_chemical_formula_sum            'C39 H59 Li N4'
_chemical_formula_weight         590.86
_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'
_audit_creation_date             'Sat Nov 13 12:16:39 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 100.170(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6101(8)
_cell_length_b                   15.4247(9)
_cell_length_c                   18.541(1)
_cell_measurement_reflns_used    3668
_cell_measurement_temperature    156.2
_cell_measurement_theta_max      45.0
_cell_measurement_theta_min      3.0
_cell_volume                     3831.2(4)
_computing_cell_refinement       'Bruker SAINT v5.04'
_computing_data_collection       'Bruker SMART v5.052d'
_computing_data_reduction        'Bruker SAINT v5.04'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      156.2
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17200
_diffrn_reflns_theta_max         25.61
_diffrn_reflns_theta_min         1.5
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296.00
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.590
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         2410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.133
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                2410
_reflns_number_total             6630
_reflns_threshold_expression     I>3.00sigma
_cod_data_source_file            b202235b.txt
_cod_data_source_block           LBuLiTMEDA_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 103 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3831.1(3)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C39 H59 Li N4 '
_cod_database_code               7011613