The homoleptic lithium complex [Li(CH~3~CN)~4~]ClO~4~
Yokota, Yasuno; Young Jr, Victor G.; Verkade, John G.; Acta Crystallographica Section C 55 (1999) 196–198; doi:10.1107/S0108270198011834

data_2008137
_publ_contact_author
; Professor John G. Verkade
  Department of Chemistry
  Iowa State University
  Ames
  Iowa  50011-3111
  USA
;
_publ_section_title
;
 The homoleptic lithium complex [Li(CH~3~CN)~4~]ClO~4~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              196
_journal_page_last               198
_journal_paper_doi               10.1107/S0108270198011834
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Li (C2 H3 N)4] Cl O4'
_chemical_formula_moiety         'C8 H12 Li N4 1+ , Cl O4 1-'
_chemical_formula_sum            'C8 H12 Cl Li N4 O4'
_chemical_formula_weight         270.61
_chemical_name_systematic
;
Tetra(acetonitrile-N)lithium perchlorate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   24.1291(3)
_cell_length_b                   8.42810(10)
_cell_length_c                   20.6083(3)
_cell_measurement_reflns_used    7172
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.69
_cell_volume                     4190.95(9)
_computing_cell_refinement       'SAINT (Siemens,1995)'
_computing_data_collection       'SMART (Siemens,1994b)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1994a)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_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  0.038
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35976
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   'multi-scan (Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       spheroid
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.265
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.23(8)
_refine_ls_extinction_coef       0.00164(14)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         9513
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_gt           0.057
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0304P)^2^+2.7861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.116
_reflns_number_observed          7196
_reflns_number_total             9513
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            da1013.cif
_cod_data_source_block           verkadex
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0304P)^2^+2.7861P] 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^)+(0.0304P)^2^+2.7861P] 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        4190.96(9)
_cod_database_code               2008137