Structural Aspects of Lithium Arenethiolate Complexes with Intramolecular Coordinating Amine Donors
Maurits D. Janssen; Evelien Rijnberg; Corine A. de Wolf; Marinus P. Hogerheide; Dennis Kruis; Huub Kooijman; Anthony L. Spek; David M. Grove; Gerard van Koten; Inorganic Chemistry 35 (1996) 6735–6741; doi:10.1021/ic960075x

data_4323961
_publ_section_title
;
 Structural Aspects of Lithium Arenethiolate Complexes with Intramolecular
 Coordinating Amine Donors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6735
_journal_page_last               6741
_journal_paper_doi               10.1021/ic960075x
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C60 H84 Li6 N6 S6'
_chemical_formula_weight         1123.33
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.82(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.187(6)
_cell_length_b                   20.008(4)
_cell_length_c                   13.274(3)
_cell_measurement_temperature    423(2)
_cell_volume                     7751(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      423(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1351
_diffrn_reflns_av_sigmaI/netI    0.3332
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7674
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.210
_exptl_crystal_density_diffrn    0.963
_exptl_crystal_F_000             2400
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.30(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.772
_refine_ls_goodness_of_fit_obs   1.144
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7337
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.772
_refine_ls_restrained_S_obs      1.144
_refine_ls_R_factor_all          0.1923
_refine_ls_R_factor_obs          0.0930
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.1065P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2356
_refine_ls_wR_factor_obs         0.1980
_reflns_number_observed          2528
_reflns_number_total             7337
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960075x_1.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.1065P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.1065P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2021-09-13
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        7750.5(26)
_cod_original_formula_sum        'C240 H336 Li24 N24 S24'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     4493.33
_cod_database_code               4323961