#------------------------------------------------------------------------------
#$Date: 2016-12-06 15:28:16 +0100 (Tue 06 de Dec de 2016) $
#$Revision: 188978 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/13/1521368.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_1521368
loop_
_publ_author_name
'Lamsa, Markku'
'Pursiainen, Jouni'
'Rissanen, Kari'
'Huuskonen, Juhani'
_publ_section_title
;
 Complexation of Crown Ethers and Podands with Tropylium Cations:
 Determination of Stability Constants and Crystal Structure of the
 Dibenzo-24-Crown-8-Tropylium Cation Complex
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              563
_journal_page_last               570
_journal_paper_doi               10.3891/acta.chem.scand.52-0563
_journal_volume                  52
_journal_year                    1998
_chemical_formula_sum            'C32 H40.5 B F4 N0.5 O8'
_chemical_formula_weight         646.97
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.90(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.158(2)
_cell_length_b                   14.791(2)
_cell_length_c                   16.384(2)
_cell_volume                     3423.0(8)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.272
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             1360
_refine_ls_number_parameters     452
_refine_ls_number_reflns         2727
_refine_ls_R_factor_gt           0.1169
_refine_ls_wR_factor_gt          0.1025
_cod_data_source_file            Acta-Chem-Scand-1998_52-563-570-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
No atomic coordinates in the paper, a dummy atom was added.
Reference number 182/93 at CCDC

 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      'P 21/n'
_cod_database_code               1521368
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+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
? ? ? ? ? ? ?
