Pentabenzylcyclopentadienides of Lithium
Dohmeier, Carsten; Baum, Elke; Ecker, Achim; Köppe, Ralf; Schnöckel, Hansgeorg; Organometallics 15 (1996) 4702–; doi:10.1021/om960375m

data_4078335
_publ_section_title
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 Pentabenzylcyclopentadienides of Lithium
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_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              4702
_journal_paper_doi               10.1021/om960375m
_journal_volume                  15
_journal_year                    1996
_chemical_formula_moiety         '2(Li 1+), 2(C40 H35 1-), 2(C6 H6)'
_chemical_formula_structural     'Li (C40 H35)2 Li (C6 H6) (C6 H6)'
_chemical_formula_sum            'C98 H88 Li2'
_chemical_formula_weight         1279.57
_chemical_melting_point          351.15
_chemical_name_systematic
;
 ?
;
_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'
_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                 101.32(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.018(9)
_cell_length_b                   22.364(11)
_cell_length_c                   24.087(14)
_cell_measurement_reflns_used    6899
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      20.02
_cell_measurement_theta_min      2.51
_cell_volume                     7404(7)
_computing_cell_refinement       'DIF4 (STOE)'
_computing_data_collection       'DIF4 (STOE)'
_computing_data_reduction        'REDU4 (STOE)'
_computing_molecular_graphics    'SCHAKAL92 (Keller, 1992)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device       'STOE STADI IV'
_diffrn_measurement_method       Omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.3417
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6889
_diffrn_reflns_theta_max         20.02
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          '0.5 mm'
_exptl_crystal_size_mid          '0.3 mm'
_exptl_crystal_size_min          '0.3 mm'
_refine_diff_density_max         .194
_refine_diff_density_min         -.182
_refine_diff_density_rms         .045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.956
_refine_ls_goodness_of_fit_obs   1.500
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         6886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_restrained_S_obs      1.500
_refine_ls_R_factor_all          0.3228
_refine_ls_R_factor_obs          0.0606
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0442P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1843
_refine_ls_wR_factor_obs         0.1119
_reflns_number_observed          1837
_reflns_number_total             6889
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om4702.cif
_cod_data_source_block           carsten6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '78_C' was changed to '351.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0442P)^2^+0.0000P] 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^)+( 0.0442P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        7404.3(74)
_cod_database_code               4078335