Tris(1,2-dimethoxyethane)lithium 1,1,4,4-Tetraphenyl-1,3-butadiene Radical Anion
Näther, C.; Bock, H.; Bolte, M.; Acta Crystallographica Section C 51 (1995) 2510–2514; doi:10.1107/S0108270195007396

data_2004283
_publ_section_title
;
 Tris(1,2-dimethoxyethane)lithium 1,1,4,4-Tetraphenyl-1,3-butadiene
 Radical Anion
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2510
_journal_page_last               2514
_journal_paper_doi               10.1107/S0108270195007396
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C40 H52 Li O6'
_chemical_formula_weight         635.8
_chemical_name_systematic
;
1,1,4,4-Tetraphenyl-1,3-butadiene-lithium-tris(dimethoxyethane)
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                68.172(5)
_cell_angle_beta                 80.307(5)
_cell_angle_gamma                61.792(5)
_cell_formula_units_Z            2
_cell_length_a                   12.160(5)
_cell_length_b                   12.482(5)
_cell_length_c                   14.755(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      10.50
_cell_volume                     1832.0(12)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1990b)'
_computing_publication_material  'SHELXL93 CIFTAB'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      100
_diffrn_measurement_device       'Stoe AEDII'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7106
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6409
_diffrn_reflns_theta_max         24.53
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_description       block
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.248
_refine_ls_abs_structure_details 'Flack (1983) parameter = -0.54(110)'
_refine_ls_abs_structure_Flack   -0.5(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.043
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         6409
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_obs          0.0433
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0892P)^2^ + 0.3469P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1289
_refine_ls_wR_factor_obs         0.1198
_reflns_number_observed          5256
_reflns_number_total             6409
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            kh1040.cif
_cod_data_source_block           b53
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C40 H52 Li1 O6'
_cod_database_code               2004283