Molecular Lattice Fragment of LiI. Crystal Structure and ab Initio Calculations of [LiI(NEt3)]4
C. Doriat; R. Köppe; E. Baum; G. Stösser; H. Köhnlein; H. Schnöckel; Inorganic Chemistry 39 (2000) 1534–1537; doi:10.1021/ic9903432

data_4320810
_publ_section_title
;
 Molecular Lattice Fragment of LiI. Crystal Structure and ab Initio
 Calculations of [LiI(NEt3)]4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1534
_journal_page_last               1537
_journal_paper_doi               10.1021/ic9903432
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C6 H15 I Li N'
_chemical_formula_weight         235.03
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.007(2)
_cell_length_b                   13.007(2)
_cell_length_c                   11.581(2)
_cell_measurement_temperature    200(2)
_cell_volume                     1959.3(5)
_computing_cell_refinement       'STOE software'
_computing_data_collection       'STOE software'
_computing_data_reduction        'X-RED, STOE'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'STOE STADI4'
_diffrn_measurement_method       4-circle-diffractometer
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5600
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.21
_diffrn_standards_interval_count ?^M
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.197
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       brick
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .248
_refine_diff_density_min         -.258
_refine_diff_density_rms         .051
_refine_ls_extinction_coef       0.00090(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^l^3^/sin(2q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.134
_refine_ls_goodness_of_fit_obs   1.133
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_restrained_S_obs      1.133
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_obs          0.0180
_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^)+( 0.0115P)^2^+0.4631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0419
_refine_ls_wR_factor_obs         0.0349
_reflns_number_observed          905
_reflns_number_total             1222
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9903432.cif
_cod_data_source_block           clem34
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0115P)^2^+0.4631P] 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^)+( 0.0115P)^2^+0.4631P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1959.4(5)
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               4320810