An "Open Cube" Lithium Chloride Tetramer Containing Azetidine Ligands
Alexander Jockisch; Hubert Schmidbaur; Inorganic Chemistry 38 (1999) 3014–3016; doi:10.1021/ic9900307

data_4322087
_publ_contact_author
;
   Prof. Dr. H. Schmidbaur
   Anorganisch-chemisches Institut
   der Technischen Universit\"at M\"unchen
   Lichtenbergstra\"se 4
   D-85747 Garching
   Germany
;
_publ_contact_author_email       t331344@lrz.tum.de
_publ_contact_author_fax         '++49 89 2891-3125'
_publ_contact_author_phone       '++49 89 2891-3130'
_publ_section_title
;
 An "Open Cube" Lithium Chloride Tetramer Containing Azetidine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3014
_journal_page_last               3016
_journal_paper_doi               10.1021/ic9900307
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C18 H42 Cl4 Li4 N6'
_chemical_formula_weight         512.14
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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            4
_cell_length_a                   18.2688(8)
_cell_length_b                   7.0112(4)
_cell_length_c                   22.6479(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    196
_cell_measurement_theta_max      16
_cell_measurement_theta_min      13
_cell_volume                     2900.9(2)
_computing_cell_refinement       'CAD4 Software (Enraf Nonius 1989)'
_computing_data_collection       'CAD4 Software (Enraf Nonius 1989)'
_computing_data_reduction        CADSHEL
_computing_molecular_graphics    SHELXTL-PLUS
_computing_publication_material  'Local Programs'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6289
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        cadshel
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_type   no
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       'transparent block'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         1.189
_refine_diff_density_min         -.199
_refine_diff_density_rms         .064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         6284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.056
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_obs          0.0409
_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^)+( 0.0788P)^2^+0.2736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1122
_refine_ls_wR_factor_obs         0.1015
_reflns_number_observed          5355
_reflns_number_total             6289
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9900307.cif
_cod_data_source_block           jok5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0788P)^2^+0.2736P] 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^)+( 0.0788P)^2^+0.2736P] where
P=(Fo^2^+2Fc^2^)/3'.

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

2020-10-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        2900.9(4)
_cod_original_formula_sum        'C9 H21 Cl2 Li2 N3'
_cod_original_formula_units_Z    8
_cod_original_formula_weight     256.07
_cod_database_code               4322087