Entrapment of Lithium Salts by the Lithium Amidinate Li[(nBu)C(NtBu)2]
Tristram Chivers; Andrew Downard; Masood Parvez; Inorganic Chemistry 38 (1999) 4347–4353; doi:10.1021/ic990757v

data_4322488
_publ_section_title
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 Entrapment of Lithium Salts by the Lithium Amidinate Li[(nBu)C(NtBu)2]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4347
_journal_page_last               4353
_journal_paper_doi               10.1021/ic990757v
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C30 H63 Li3 N4 O2'
_chemical_formula_weight         532.66
_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                94.30(2)
_cell_angle_beta                 99.40(2)
_cell_angle_gamma                64.32(2)
_cell_formula_units_Z            2
_cell_length_a                   13.142(4)
_cell_length_b                   13.239(4)
_cell_length_c                   11.425(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1767.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.1965
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6556
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.060
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6257
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.2753
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1235P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.2711
_reflns_number_gt                1857
_reflns_number_total             6257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990757v_4.cif
_cod_data_source_block           a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1235P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1235P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1767.4(8)
_cod_database_code               4322488