#------------------------------------------------------------------------------
#$Date: 2016-12-06 15:28:16 +0100 (mar 06 de dic de 2016) $
#$Revision: 188978 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/90/1519020.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_1519020
loop_
_publ_author_name
'Hegab, Mohamed I.'
'Abdel-Megeid, Farouk M. E.'
'Gad, Farouk A.'
'Shiba, Sayed A.'
'Sotofte, Inger'
'Moller, Jorgen'
'Senning, Alexander'
_publ_section_title
;
 New Reactions of Thione S-(tert-Alkylimides)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              284
_journal_page_last               290
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C17 H23 N O S'
_chemical_formula_weight         289.42
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   18.0201(3)
_cell_length_b                   18.0201(3)
_cell_length_c                   20.1616(3)
_cell_volume                     6546.96(18)
_diffrn_ambient_temperature      296
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.194
_exptl_crystal_density_diffrn    1.175
_refine_ls_number_parameters     274
_refine_ls_number_reflns         2421
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_gt          0.1929
_cod_data_source_file            Acta-Chem-Scand-1999-53-284-290.cif
_cod_data_source_block           C17H23NOS
_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_cell_volume        6547.0(2)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1519020
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 3/4-y,1/4+x,1/4+z
3 1/2-x,-y,1/2+z
4 3/4+y,3/4-x,3/4+z
5 -x,-y,-z
6 1/4+y,3/4-x,3/4-z
7 1/2+x,y,1/2-z
8 1/4-y,1/4+x,1/4-z
9 1/2+x,1/2+y,1/2+z
10 1/4-y,3/4+x,3/4+z
11 -x,1/2-y,z
12 1/4+y,1/4-x,1/4+z
13 1/2-x,1/2-y,1/2-z
14 3/4+y,1/4-x,1/4-z
15 x,1/2+y,-z
16 3/4-y,3/4+x,3/4-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
? ? ? ? ? ? ?
