Two Derivatives of Lithium Isodicyclopentadienide: [(1,2,3,3a,7a-η)-4,5,6,7-Tetrahydro-4,7-methanoindenido](<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediamine)lithium and Bis(1,4,7,10-tetraoxacyclododecane)lithium(1+) Bis[(1,2,3,3a,7a-η)-4,5,6,7-tetrahydro-4,7-methanoindenido]lithate(1–)
Gallucci, J. C.; Sivik, M. R.; Paquette, L. A.; Zaegel, F.; Meunier, P.; Gautheron, B.; Acta Crystallographica Section C 52 (1996) 1673–1679; doi:10.1107/S0108270196002454

data_2005088
_publ_section_title
;Two Derivatives of Lithium Isodicyclopentadienide:
 [(1,2,3,3a,7a-\h)-4,5,6,7-Tetrahydro-4,7-methanoindenido](<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylethylenediamine)lithium
 and Bis(1,4,7,10-tetraoxacyclododecane)lithium(1+)
 Bis[(1,2,3,3a,7a-\h)-4,5,6,7-tetrahydro-4,7-methanoindenido]lithate(1--)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1673
_journal_page_last               1679
_journal_paper_doi               10.1107/S0108270196002454
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Li (C8 H16 O4)2] [Li(C10 H11)2]'
_chemical_formula_moiety         'C20 H22 Li 1-, C16 H32 Li O8 1+'
_chemical_formula_sum            'C36 H54 Li2 O8'
_chemical_formula_weight         628.71
_chemical_name_systematic
; bis(1,4,7,10--tetraoxacyclododecane)lithium(1+)
  bis[(1,2,3,3a,7a--\h)--4,5,6,7--tetrahydro--4,7--methanoindenido]
  lithate(1-)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.050(10)
_cell_angle_beta                 108.230(10)
_cell_angle_gamma                88.700(10)
_cell_formula_units_Z            2
_cell_length_a                   11.8180(10)
_cell_length_b                   16.129(2)
_cell_length_c                   9.8710(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10.5
_cell_volume                     1703.6(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1991)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6348
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 150
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'rectangular rod'
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       '1.6(1) x 10^-6^'
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_all   1.706
_refine_ls_goodness_of_fit_obs   1.706
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         3807
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.056
_refine_ls_wR_factor_obs         0.0555
_reflns_number_observed          3807
_reflns_number_total             6003
_reflns_observed_criterion       I>1sigma(I)
_cod_data_source_file            bk1216.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1703.6(4)
_cod_database_code               2005088