Tetrakis(μ~3~-2-methyl-5-thienyl)tetrakis(diethyl ether-<i>O</i>)-<i>tetrahedro</i>-tetralithium
Powell, D. R.; Whipple, W. L.; Reich, H. J.; Acta Crystallographica Section C 52 (1996) 1346–1348; doi:10.1107/S0108270196000546

data_2005038
_publ_contact_author
;
    Dr Douglas R. Powell
    Department of Chemsitry
    University of Wisconsin
    Madison
    WI 53706-1322
    USA.
;
_publ_section_title
;
 Tetrakis(\m~3~-2-methyl-5-thienyl)tetrakis(diethyl
 ether-<i>O</i>)-<i>tetrahedro</i>-tetralithium
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1346
_journal_page_last               1348
_journal_paper_doi               10.1107/S0108270196000546
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Li (C5 H5 S) (C4 H10 O)]4'
_chemical_formula_moiety         'C36 H60 Li4 O4 S4'
_chemical_formula_sum            'C36 H60 Li4 O4 S4'
_chemical_formula_weight         712.84
_chemical_name_systematic
;
 Tetrakis[(\mu3-5-methylthiophene-C2)-(diethylether-O)-lithium
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_type_scat_source
;
International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and
6.1.1.4)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.649(3)
_cell_length_b                   19.649(3)
_cell_length_c                   10.704(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    111(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      22.5
_cell_volume                     4132.6(12)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1991)'
_diffrn_measurement_device       'Siemens P3f'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1237
_diffrn_reflns_theta_max         50.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.361
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_goodness_of_fit_obs   1.243
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     109
_refine_ls_number_reflns         965
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0727
_refine_ls_shift/esd_max         0.024
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0855P)^2^+13.4262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1918
_refine_ls_wR_factor_obs         0.1701
_reflns_number_observed          628
_reflns_number_total             965
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1208.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0855P)^2^+13.4262P] 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^)+(0.0855P)^2^+13.4262P] where P=(Fo^2^+2Fc^2^)/3'.

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

2019-10-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_moiety     'C5 H5 S Li, C4 H10 O'
_cod_original_formula_iupac      '[Li (C5 H5 S) (C4 H10 O)]'
_cod_original_formula_sum        'C9 H15 Li O S'
_cod_original_formula_units_Z    16
_cod_original_formula_weight     178.21
_cod_database_code               2005038