Synthesis of a lithium-cyclopentadienide complex by addition of LiNTf2 to a zwitterionic fulvalene.
Schmid, Dominic; Seyboldt, Alexander; Eichele, Klaus; Kunz, Doris; Dalton transactions (Cambridge, England : 2003) 46 (2016) 29–32; doi:10.1039/c6dt03355e

data_7041273
_publ_section_title
;
 Synthesis of a lithium-cyclopentadienide complex by addition of LiNTf2 to
 a zwitterionic fulvalene.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              29
_journal_page_last               32
_journal_paper_doi               10.1039/c6dt03355e
_journal_volume                  46
_journal_year                    2016
_chemical_formula_moiety         'C26 H28 F6 Li N3 O4 S2, 0.5(C6 H6), C6 H6'
_chemical_formula_sum            'C35 H37 F6 Li N3 O4 S2'
_chemical_formula_weight         748.73
_chemical_name_systematic
'2,?10-?Bis(1,?1-?dimethylethyl)?-?6-?dipyrido[1,?2-?c:2',?1'-?e]?imidazol-?5-?ium-6-yl-\h5-cyclopentadienide lithium bis(trifluoromethylsulfonyl)imideamide'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-13 deposited with the CCDC.
2016-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                110.506(2)
_cell_angle_beta                 109.862(2)
_cell_angle_gamma                94.502(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2790(3)
_cell_length_b                   13.0907(4)
_cell_length_c                   14.2729(4)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.49
_cell_volume                     1809.18(10)
_computing_cell_refinement       SAINT
_computing_data_collection       COSMO
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'APEX DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36892
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         1.838
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9213
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       block
_exptl_crystal_F_000             778
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.174
_refine_diff_density_max         1.378
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+2.3123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7542
_reflns_number_total             8947
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03355e2.cif
_cod_data_source_block           Compound3
_cod_depositor_comments          'Adding full bibliography for 7041273.cif.'
_cod_original_cell_volume        1809.18(9)
_cod_database_code               7041273
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.908
_shelx_estimated_absorpt_t_max   0.963
_shelx_res_checksum              79716
_solvent_exptl_crystal_recrystallization_method 'benzene-d6, dichloromethane'