Assessment of the LiX salt-effect in anthracenyl lithiums
Daniel Stern; Nils Finkelmeier; Dietmar Stalke; Chem.Commun. 47 (2011) 2113–; doi:10.1039/c0cc02772c

data_7105959
_publ_section_title
;
 Assessment of the LiX salt-effect in anthracenyl lithiums
;
_journal_name_full               Chem.Commun.
_journal_page_first              2113
_journal_paper_doi               10.1039/c0cc02772c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C82 H104 Br5 Li5 O10'
_chemical_formula_weight         1683.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.542(3)
_cell_angle_beta                 85.980(2)
_cell_angle_gamma                89.426(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3818(18)
_cell_length_b                   14.470(3)
_cell_length_c                   28.554(5)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.095
_cell_measurement_theta_min      2.243
_cell_volume                     3865.4(13)
_computing_cell_refinement       'SAINT V7.46A'
_computing_data_collection       'APEX2 2.2-0'
_computing_data_reduction        'SAINT V7.46A'
_computing_molecular_graphics    'XP in SHELXTL v6.10'
_computing_publication_material  'XP in SHELXTL v6.10'
_computing_structure_refinement  'SHELXL in SHELXTL v6.10'
_computing_structure_solution    'SHELXS in SHELXTL v6.10'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'BRUKER TXS APEX2 with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'INCOATEC Helios mirror optics'
_diffrn_radiation_source         'TXS Mo rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            57729
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    2.657
_exptl_absorpt_correction_T_max  0.4286
_exptl_absorpt_correction_T_min  0.3301
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS-2007/4
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.952
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1215
_refine_ls_number_reflns         13688
_refine_ls_number_restraints     1021
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1116P)^2^+14.3246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1937
_reflns_number_gt                10759
_reflns_number_total             13688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02772C.TXT
_cod_data_source_block           3_BrAnLi_LiBr_4THF
_cod_original_cell_volume        3865.5(13)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105959