Imino Sulfinamidines: Synthesis and Coordination Chemistry of a Novel Class of Chiral Bidentate Ligands
Barrett, Anthony G. M.; Gray, Andrew A.; Hill, Michael S.; Hitchcock, Peter B.; Procopiou, Panayiotis A.; White, Andrew J. P.; Inorganic Chemistry 45 (2006) 3352–3358; doi:10.1021/ic052104m

data_4332058
_publ_section_title
;
 Imino Sulfinamidines:&#x00A0; Synthesis and Coordination Chemistry of a
 Novel Class of Chiral Bidentate Ligands
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3352
_journal_page_last               3358
_journal_paper_doi               10.1021/ic052104m
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C63 H94 I2 Li2 N6 O2 S2'
_chemical_formula_weight         1299.24
_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                92.793(5)
_cell_angle_beta                 96.704(5)
_cell_angle_gamma                100.416(5)
_cell_formula_units_Z            1
_cell_length_a                   8.7614(6)
_cell_length_b                   10.5627(7)
_cell_length_c                   18.4739(12)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.6470
_cell_measurement_theta_min      4.1905
_cell_volume                     1665.7(2)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18867
_diffrn_reflns_theta_full        32.72
_diffrn_reflns_theta_max         32.72
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  0.97929
_exptl_absorpt_correction_T_min  0.85762
_exptl_absorpt_correction_type   'numeric analytical'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             674
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         11075
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0473P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                6213
_reflns_number_total             11075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052104msup1.cif
_cod_data_source_block           Compound_(LH.LiI.thf)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1665.71(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332058