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_2005087
_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 (C10 H11) (C6 H16 N2)]'
_chemical_formula_moiety         'C16 H27 Li N2'
_chemical_formula_sum            'C16 H27 Li N2'
_chemical_formula_weight         254.34
_chemical_name_common
'lithium isodicyclopentadienide tetramethylethylenediamine'
_chemical_name_systematic
; (N,N,N',N'--tetramethylethylenediamine)lithium(1+)
  (1,2,3,3a,7a--\h)--4,5,6,7--tetrahydro--4,7--methanoindenide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.12(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.216(2)
_cell_length_b                   16.164(2)
_cell_length_c                   12.762(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      13
_cell_measurement_theta_min      11
_cell_volume                     1619.7(5)
_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  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_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  0.0376
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3197
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale tan'
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'equidimensional chunk'
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.00
_refine_ls_goodness_of_fit_obs   1.253
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2859
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_restrained_S_obs      1.253
_refine_ls_R_factor_all          0.2548
_refine_ls_R_factor_obs          0.059
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0608P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.189
_refine_ls_wR_factor_obs         0.1250
_reflns_number_observed          916
_reflns_number_total             2861
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            bk1216.cif
_cod_data_source_block           4
_cod_depositor_comments
;
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^)+(0.0608P)^2^] 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^)+(0.0608P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005087