#------------------------------------------------------------------------------
#$Date: 2025-08-20 18:06:18 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301834 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/12/4121257.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_4121257
loop_
_publ_author_name
'Jae-Hyuk Her'
'Peter W. Stephens'
'Royce A. Davidson'
'Kil Sik Min'
'Joshua D. Bagnato'
'Kipp van Schooten'
'Christoph Boehme'
'Joel S. Miller'
_publ_section_title
;
 Weak Ferromagnetic Ordering of the Li+[TCNE].- (TCNE =
 Tetracyanoethylene) Organic Magnet with an Interpenetrating Diamondoid
 Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18060
_journal_page_last               18063
_journal_paper_doi               10.1021/ja410818e
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C6 Li N4'
_chemical_formula_weight         135.04
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.6551(46)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.43283(45)
_cell_length_b                   5.40633(65)
_cell_length_c                   11.91039(84)
_cell_measurement_temperature    20
_cell_volume                     333.35(5)
_diffrn_ambient_temperature      20
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'double Si(111)'
_diffrn_radiation_wavelength     0.690779
_diffrn_source                   synchrotron
_exptl_absorpt_correction_type   none
_pd_char_colour                  'dark green yellow'
_pd_instr_location
; 
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        40
_pd_meas_2theta_range_min        4
_pd_meas_number_of_points        7201
_pd_meas_scan_method             step
_pd_spec_mounting
;
Sealed glass capillary of 1 mm nom diameter
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              1
_pd_spec_size_thick              1
_cod_data_source_file            ja410818e_si_001_2.cif
_cod_data_source_block           LiTCNE-20K
_cod_original_cell_volume        333.351(76)
_cod_database_code               4121257
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, 1/2-z'
'-x, -y, -z'
'x, -y, 1/2+z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Li Li+1 2 0.5 0.3002(52) 0.75 1 1
N2 N 4 -0.23728(74) -0.43392(64) -0.14436(25) 1 1
N3 N 4 0.34126(86) 0.13536(80) -0.14391(32) 1 1
C4 C 4 -0.11886(45) -0.27179(47) -0.11145(18) 1 1
C5 C 4 0.19792(76) 0.03437(54) -0.11520(21) 1 1
C6 C 4 0.02041(26) -0.05126(18) -0.051294(63) 1 1
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168333294
