Reactions of N,N???,N???-trimethyl-1,4,7-triazacyclononane with butyllithium reagents
Arnold, John; Knapp, Volker; Schmidt, Joseph A. R.; Shafir, Alexandr; Journal of the Chemical Society, Dalton Transactions  (2002) 3273–; doi:10.1039/b205792c

data_7011916
_publ_section_title
;
 Reactions of N,N???,N???-trimethyl-1,4,7-triazacyclononane with
 butyllithium reagents
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3273
_journal_paper_doi               10.1039/b205792c
_journal_year                    2002
_chemical_formula_moiety         'C13 H29 Li2 N3 '
_chemical_formula_sum            'C13 H29 Li2 N3'
_chemical_formula_weight         241.27
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.000(1)
_cell_angle_beta                 90.000(1)
_cell_angle_gamma                90.000(1)
_cell_formula_units_Z            16
_cell_length_a                   18.785(4)
_cell_length_b                   14.607(3)
_cell_length_c                   23.964(5)
_cell_measurement_reflns_used    1598
_cell_measurement_temperature    121.2
_cell_measurement_theta_max      40.0
_cell_measurement_theta_min      3.0
_cell_volume                     6576(2)
_computing_cell_refinement       'Bruker SAINT v5.04'
_computing_data_collection       'Bruker SMART v5.052d'
_computing_data_reduction        'Bruker SAINT v5.04'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      121.2
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       \w-scan
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21445
_diffrn_reflns_theta_max         20.82
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.056
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.653
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         1309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2444
_refine_ls_R_factor_gt           0.1418
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1948
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1697
_reflns_number_gt                1309
_reflns_number_total             3872
_reflns_threshold_expression     I>3.00sigma
_cod_data_source_file            b205792c.txt
_cod_data_source_block           John's_tBu-Li-Tacn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 90 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        6575(1)
_cod_original_sg_symbol_H-M      'P b c a    '
_cod_original_formula_sum        'C13 H29 Li2 N3 '
_cod_database_code               7011916