Structural studies of the chiral lithium amides [{PhC(H)Me}2NLi] and [PhCH2{PhC(H)Me}NLi·THF] derived from α-methylbenzylamine †
Armstrong, David R.; Henderson, Kenneth W.; Kennedy, Alan R.; Kerr, William J.; Mair, Francis S.; Moir, Jennifer H.; Moran, Paul H.; Snaith, Ronald; Journal of the Chemical Society, Dalton Transactions  (1999) 4063–; doi:10.1039/a904725e

data_7027602
_publ_contact_author
;
Alan Kennedy
Dept of P & A Chemistry
University of Strathclyde
Glasgow
;
_publ_section_title
;
 Structural studies of the chiral lithium amides [{PhC(H)Me}2NLi] and
 [PhCH2{PhC(H)Me}NLi&#x00B7;THF] derived from
 \a-methylbenzylamine&#x200A;&#x2020;
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4063
_journal_paper_doi               10.1039/a904725e
_journal_year                    1999
_chemical_formula_moiety         'C48 H54 Li3 N3 '
_chemical_formula_sum            'C48 H54 Li3 N3'
_chemical_formula_weight         693.80
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Sat Jun 12 10:35:41 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.66(1)
_cell_length_b                   20.414(7)
_cell_length_c                   10.185(4)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    123
_cell_measurement_theta_max      12.80
_cell_measurement_theta_min      6.80
_cell_volume                     4088(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR
_diffrn_ambient_temperature      123
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.00178
_diffrn_orient_matrix_UB_12      -0.04886
_diffrn_orient_matrix_UB_13      0.00595
_diffrn_orient_matrix_UB_21      -0.03287
_diffrn_orient_matrix_UB_22      -0.00341
_diffrn_orient_matrix_UB_23      -0.07466
_diffrn_orient_matrix_UB_31      0.03878
_diffrn_orient_matrix_UB_32      -0.00068
_diffrn_orient_matrix_UB_33      -0.06348
_diffrn_radiation_detector       serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8102
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        4.29
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       block
_exptl_crystal_F_000             1488.00
_exptl_crystal_size_max          0.850
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.600
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.31
_refine_ls_goodness_of_fit_obs   1.913
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_obs          0.0703
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0864
_refine_ls_wR_factor_obs         0.0754
_reflns_number_observed          5570
_reflns_number_total             7209
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            904725esup1.cif
_cod_data_source_block           Li_trimer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4087(2)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C48 H54 Li3 N3 '
_cod_database_code               7027602