The changing structural chemistry of lithium anilide on solvation by pyridine, 4-methylpyridine or 4-tert-butylpyridine
Clegg, William; Horsburgh, Lynne; Liddle, Stephen T.; Mackenzie, Fiona M.; Mulvey, Robert E.; Robertson, Alan; Journal of the Chemical Society, Dalton Transactions  (2000) 1225–; doi:10.1039/b000576m

data_7009392
_publ_section_title
;
 The changing structural chemistry of lithium anilide on solvation by
 pyridine, 4-methylpyridine or 4-tert-butylpyridine
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1225
_journal_paper_doi               10.1039/b000576m
_journal_year                    2000
_chemical_formula_sum            'C78 H102 Li4 N10'
_chemical_formula_weight         1207.46
_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                106.324(3)
_cell_angle_beta                 101.859(3)
_cell_angle_gamma                98.673(4)
_cell_formula_units_Z            1
_cell_length_a                   12.0898(18)
_cell_length_b                   12.1766(18)
_cell_length_c                   13.717(2)
_cell_measurement_reflns_used    5740
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.22
_cell_volume                     1849.2(5)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11139
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4571
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.72
_exptl_crystal_size_min          0.52
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0629
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1719
_reflns_number_gt                3595
_reflns_number_total             6298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000576m.txt
_cod_data_source_block           (3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009392