Inverse aggregation behavior of alkali-metal triazenides.
Lee, Hyui Sul; Niemeyer, Mark; Inorganic chemistry 45 (2006) 6126–6128; doi:10.1021/ic060873f

data_4350428
_publ_section_title
;
 Inverse aggregation behavior of alkali-metal triazenides.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6126
_journal_page_last               6128
_journal_paper_doi               10.1021/ic060873f
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C84 H108 Li2 N6'
_chemical_formula_weight         1215.64
_chemical_melting_point          '176&#x0096;235 deg.C (dec.)'
_chemical_name_systematic
; 
 '((1,3-bis-(2',4',6'-triisopropylbiphenyl-2))
(triazenido-N,N'))lithium' 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                79.31(2)
_cell_angle_beta                 85.390(18)
_cell_angle_gamma                65.750(18)
_cell_formula_units_Z            2
_cell_length_a                   13.735(3)
_cell_length_b                   15.839(4)
_cell_length_c                   19.182(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3738.7(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P3'
_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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.1089
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13774
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        <0.5%
_diffrn_standards_interval_count 298
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9908
_exptl_absorpt_correction_T_min  0.9697
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         13170
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0458P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                6880
_reflns_number_total             13170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060873f_si.cif
_cod_data_source_block           2
_cod_original_cell_volume        3738.7(15)
_cod_database_code               4350428