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_4322487
_publ_section_title
;
 Entrapment of Lithium Salts by the Lithium Amidinate Li[(nBu)C(NtBu)2]
;
_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_moiety         'C30 H62 Cl Li3 N4 O '
_chemical_formula_sum            'C30 H62 Cl Li3 N4 O'
_chemical_formula_weight         551.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             1999-02-25
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                90
_cell_angle_beta                 99.78(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.514(5)
_cell_length_b                   11.619(6)
_cell_length_c                   24.020(8)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    170
_cell_measurement_theta_max      10.6
_cell_measurement_theta_min      9.5
_cell_volume                     3717(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;

SAPI91 (Fan, 1991)

;
_diffrn_ambient_temperature      170
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00884
_diffrn_orient_matrix_UB_12      0.07412
_diffrn_orient_matrix_UB_13      -0.01965
_diffrn_orient_matrix_UB_21      -0.00101
_diffrn_orient_matrix_UB_22      -0.04266
_diffrn_orient_matrix_UB_23      -0.03628
_diffrn_orient_matrix_UB_31      -0.07456
_diffrn_orient_matrix_UB_32      0.00970
_diffrn_orient_matrix_UB_33      -0.00906
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.06178
_diffrn_reflns_av_sigmaI/netI    0.140
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            9412
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        -3.10
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.985
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216.00
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       0.00000012(9)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   3.036
_refine_ls_goodness_of_fit_obs   3.036
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     353
_refine_ls_number_reflns         2527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_obs          0.0611
_refine_ls_shift/esd_max         0.0049
_refine_ls_shift/esd_mean        0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00007|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0706
_refine_ls_wR_factor_obs         0.0706
_reflns_number_observed          2527
_reflns_number_total             9042
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic990757v_3.cif
_cod_data_source_block           Andrew-11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00007|Fo|^2^]' 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) + 0.00007|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3716.9(25)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C30 H62 Cl Li3 N4 O '
_cod_database_code               4322487