Solution Structure of 2-[(Dimethylamino)methyl]phenyllithium1
Hans J. Reich; Birgir Ö. Gudmundsson; Journal of the American Chemical Society 118 (1996) 6074–6075; doi:10.1021/ja960677f

data_4117155
_publ_contact_author
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    Prof. Hans J. Reich 
    Department of Chemsitry 
    University of Wisconsin 
    Madison, WI  53706-1396 
    U.S.A. 
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_publ_contact_author_email       reich@chem.wisc.edu
_publ_contact_author_fax         '608 262 5794'
_publ_contact_author_phone       '608 263 4694'
_publ_section_title
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 Solution Structure of 2-[(Dimethylamino)methyl]phenyllithium1
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6074
_journal_page_last               6075
_journal_paper_doi               10.1021/ja960677f
_journal_volume                  118
_journal_year                    1996
_chemical_formula_moiety         '2(C8 H12 N) Li2 (C6 H16 N2)'
_chemical_formula_sum            'C24 H40 Li2 N4'
_chemical_formula_weight         398.48
_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
_atom_type_scat_source
; 
 International Tables Vol C Tables 4.2.6.8 and 6.1.1.4 
;
_cell_angle_alpha                91.81(2)
_cell_angle_beta                 91.31(2)
_cell_angle_gamma                106.72(3)
_cell_formula_units_Z            2
_cell_length_a                   9.113(3)
_cell_length_b                   9.226(2)
_cell_length_c                   16.011(3)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      10.2
_cell_volume                     1287.9(6)
_computing_cell_refinement       'Siemens XSCANS (1994)'
_computing_data_collection       'Siemens XSCANS (1994)'
_computing_data_reduction        'Siemens XSCANS (1994)'
_computing_molecular_graphics    'Siemens SHELXTL Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'Siemens SHELXTL Plus (Sheldrick, 1991)'
_diffrn_ambient_temperature      113(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3692
_diffrn_reflns_theta_max         57.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        12.99
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_description       prism
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0049(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3423
_refine_ls_number_restraints     262
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_obs          0.0794
_refine_ls_shift/esd_max         0.030
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0951P)^2^+2.0333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2412
_refine_ls_wR_factor_obs         0.1913
_reflns_number_observed          3270
_reflns_number_total             3428
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja960677f.cif
_cod_data_source_block           ph01
_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^)+(0.0951P)^2^+2.0333P] 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^)+(0.0951P)^2^+2.0333P] 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_formula_sum        'C24 H40 N4 Li2'
_cod_database_code               4117155