#------------------------------------------------------------------------------
#$Date: 2016-12-06 15:28:16 +0100 (Tue 06 de Dec de 2016) $
#$Revision: 188978 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/06/1520681.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_1520681
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 H41 Br5 N4 O Zn'
_chemical_formula_weight         794.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.87(3)
_cell_angle_beta                 91.23(3)
_cell_angle_gamma                97.77(3)
_cell_formula_units_Z            2
_cell_length_a                   9.384(3)
_cell_length_b                   9.630(3)
_cell_length_c                   15.310(3)
_cell_volume                     1356.8(7)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    8.28
_exptl_crystal_density_diffrn    1.95
_exptl_crystal_F_000             780
_refine_ls_number_reflns         3605
_refine_ls_R_factor_gt           0.0962
_refine_ls_wR_factor_gt          0.2821
_cod_data_source_file            Acta-Chem-Scand-1998-52-289-295-2.cif
_cod_data_source_block           2
_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_database_code               1520681
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-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
? ? ? ? ? ? ?
