Lithium complexes supported by tripodal diaminebis(aryloxido) ligands: synthesis and structure.
Janas, Zofia; Nerkowski, Tomasz; Kober, Ewa; Jerzykiewicz, Lucjan B.; Lis, Tadeusz; Dalton transactions (Cambridge, England : 2003) 41 (2012) 442–447; doi:10.1039/c1dt11498k

data_7017830
_publ_section_title
;
 Lithium complexes supported by tripodal diaminebis(aryloxido) ligands:
 synthesis and structure.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              442
_journal_page_last               447
_journal_paper_doi               10.1039/c1dt11498k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C56 H84 Cl2 Li6 N4 O8, C4 H8 O '
_chemical_formula_sum            'C60 H92 Cl2 Li6 N4 O9'
_chemical_formula_weight         1125.92
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.91(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.417(8)
_cell_length_b                   12.217(4)
_cell_length_c                   23.689(8)
_cell_measurement_reflns_used    14556
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     6372(4)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2009)'
_computing_data_reduction        CrysAlisRED
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type
;
'Oxford Xcalibur PX \k-geometry diffractometer with CCD area detector'
;
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29932
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         8667
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                5427
_reflns_number_total             8667
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11498k.txt
_cod_data_source_block           2b(C56H84Cl2Li6N4O8,C4H8O)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C60 H92 Cl2 Li6 N4 O9 '
_cod_database_code               7017830