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_4323963
_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            'C22 H32 Li2 N2 O2 S2'
_chemical_formula_weight         434.49
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.288(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7963(9)
_cell_length_b                   8.1281(7)
_cell_length_c                   17.1340(10)
_cell_measurement_temperature    150(2)
_cell_volume                     2353.3(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10603
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.246
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             928
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.150
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_obs          0.0471
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0763P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1381
_refine_ls_wR_factor_obs         0.1288
_reflns_number_observed          4051
_reflns_number_total             5396
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960075x_3.cif
_cod_data_source_block           complex5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0763P)^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^)+( 0.0763P)^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 

2020-11-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C88 H128 Li8 N8 O8 S8'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     1737.98
_cod_database_code               4323963