#------------------------------------------------------------------------------
#$Date: 2016-12-06 15:28:16 +0100 (Tue 06 de Dec de 2016) $
#$Revision: 188978 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/06/1520680.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1520680
loop_
_publ_author_name
'Springborg, Johan'
'Pretzmann, Ulla'
'Olsen, Carl Erik'
'Sotofte, Inger'
_publ_section_title
;
 Crystal Structures of Salts of Mono- and Triprotonated [36]Adamanzane,
 1,5,9,13-Tetraazatricyclo[7.7.3.3(5,13)]docosane, and Equilibrium Studies
 of the Reactions between Mono-, Di- and Triprotonated Species,
 Respectively, Having None, One and Two Lone Pairs Pointing Outwards
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              289
_journal_page_last               295
_journal_paper_doi               10.3891/acta.chem.scand.52-0289
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C18 H37 Br N4'
_chemical_formula_weight         389.42
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 109.59(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.232(8)
_cell_length_b                   8.786(5)
_cell_length_c                   15.220(10)
_cell_volume                     1919(2)
_diffrn_ambient_temperature      145
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    2.96
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_F_000             832
_refine_ls_number_reflns         1043
_refine_ls_R_factor_gt           0.0988
_refine_ls_wR_factor_gt          0.3201
_cod_data_source_file            Acta-Chem-Scand-1998-52-289-295-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
No atomic coordinates in the paper, a dummy atom was added

 The dummy atom was replaced by unknown values. This is the
 standard way of marking entries in the COD that do not contain
 coordinates.

 Antanas Vaitkus,
 2016-12-06
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1520680
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
? ? ? ? ? ? ?
