Tris(1-lithio-4,7-dimethyl-1,4,7-triazacyclononane)
Dubberley, Stuart R.; Mountford, Philip; Adams, Nico; Acta Crystallographica Section E 58 (2002) m342–m343; doi:10.1107/S160053680201019X

data_2201327
_publ_section_title
;
 Tris(1-lithio-4,7-dimethyl-1,4,7-triazacyclononane)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m342
_journal_page_last               m343
_journal_paper_doi               10.1107/S160053680201019X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Li3 (C8 H18 N3)3]'
_chemical_formula_moiety         'C24 H54 Li3 N9'
_chemical_formula_sum            'C24 H54 Li3 N9'
_chemical_formula_weight         489.58
_chemical_name_systematic
;
 Tris(1-lithio-4,7-dimethyl-1,4,7-triazacyclononane)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.00
_cell_angle_beta                 103.374(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8682(2)
_cell_length_b                   11.8465(3)
_cell_length_c                   22.1205(4)
_cell_measurement_reflns_used    6459
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     3025.73(11)
_computing_cell_refinement
;
DENZO
;
_computing_data_collection
;
COLLECT (Nonius, 2000)
;
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al., 1996)
;
_computing_publication_material
;
CRYSTALS
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al., 2001)
;
_computing_structure_solution
;
SIR97 (Altomare et al., 1999)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Enraf Nonius Kappa CCD
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11636
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080.248
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       79(18)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_ref   1.0324
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6275
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.0254
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebyshev polynomial with coefficients 1.30, 1.35, 0.971, 0.203
(CRYSTALS; Watkin et al., 2001)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                4174
_reflns_number_total             6922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6183.cif
_cod_data_source_block           I
_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:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        3025.70(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201327