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#$Date: 2016-02-20 00:53:41 +0000 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/16/2101639.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101639
loop_
_publ_author_name
'Bussien Gaillard, V.'
'Paciorek, W.'
'Schenk, K.'
'Chapuis, G.'
_publ_section_title
;
 Hexamethylenetetramine suberate, a strongly anharmonic modulated
 structure
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1036
_journal_page_last               1047
_journal_paper_doi               10.1107/S0108768196009937
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C6 H12 N4,C8 H14 O4'
_chemical_formula_sum            'C14 H26 N4 O4'
_chemical_formula_weight         314.39
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.8350(10)
_cell_length_b                   24.202(2)
_cell_length_c                   5.8130(10)
_cell_measurement_temperature    295(2)
_cell_volume                     804.2(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.76
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_meas      1.26
_exptl_crystal_description       'tabular (platelet)'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_cod_data_source_file            js0028.cif
_cod_data_source_block           123K
_cod_original_cell_volume        804.2(3)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               2101639
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 1.1243(4) 0.2583(9) 0.4710(4)
N2 0.7782(8) 0.2023(9) 0.4285(8)
N3 0.8499(4) 0.2752(9) 0.7105(4)
N4 0.7521(8) 0.3000(9) 0.3170(8)
C1 1.0280(9) 0.2028(9) 0.4298(11)
C2 0.9921(8) 0.2924(9) 0.2843(12)
C3 1.0955(5) 0.2782(9) 0.6990(5)
C4 0.6509(5) 0.2459(9) 0.2778(5)
C5 0.7400(16) 0.3187(9) 0.5525(8)
C6 0.7743(11) 0.2168(9) 0.6715(9)
O11 0.4594(10) 0.1277(9) 0.3329(11)
O21 0.6204(10) 0.1205(9) 0.0264(11)
O31 -0.4405(10) -0.0953(9) -1.2068(11)
O41 -0.5808(12) -0.0988(9) -0.8959(10)
C11 0.4607(11) 0.1105(9) 0.1274(13)
C21 0.2681(14) 0.0718(9) 0.0372(14)
C31 0.2744(12) 0.0451(9) -0.1894(13)
C41 0.0620(13) 0.0128(9) -0.2915(12)
C51 0.0358(14) -0.0144(9) -0.5217(15)
C61 -0.2017(12) -0.0373(9) -0.6233(12)
C71 -0.2425(12) -0.0478(9) -0.8799(13)
C81 -0.4479(11) -0.0816(9) -0.9856(11)
H2 0.737(7) 0.1638(19) 0.3809(19)
H31 -0.591(8) -0.1090(16) -1.288(8)