#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/11/7051167.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_7051167
loop_
_publ_author_name
'Yu-Lin Lam'
'Ming Wah Wong'
'Hsing Hua Huang'
'Eping Liang'
_publ_section_title
;
Conformational Analysis of Meso- and (+-)-
2,3-Dicyano-2,3-Dicyclopropylbutane and 1,2-Dicyanotetracyclopropylethane
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1325
_journal_page_last               1329
_journal_paper_doi               10.1039/b103740b
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety         'C H N'
_chemical_formula_sum            'C12 H16 N2'
_chemical_formula_weight         188.27
_chemical_melting_point          314.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.292(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3831(7)
_cell_length_b                   8.2193(8)
_cell_length_c                   9.7902(9)
_cell_measurement_temperature    293(2)
_cell_volume                     584.55(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.070
_refine_ls_R_factor_obs          0.0599
_refine_ls_wR_factor_obs         0.1817
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '41 C' was changed to '314.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051167
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N1 N 0.1157(4) 0.4967(3) 0.3052(2) 0.0892(8) Uani 1 d . .
C1 C 0.0357(3) 0.4208(2) 0.0415(2) 0.0533(7) Uani 1 d . .
C2 C 0.0785(3) 0.4671(3) 0.1901(2) 0.0637(7) Uani 1 d . .
C3 C 0.2145(3) 0.3583(3) -0.0036(3) 0.0721(8) Uani 1 d . .
H3A H 0.1883(3) 0.3279(3) -0.0998(3) 0.108 Uiso 1 calc R .
H3B H 0.2601(3) 0.2654(3) 0.0515(3) 0.108 Uiso 1 calc R .
H3C H 0.3056(3) 0.4428(3) 0.0095(3) 0.108 Uiso 1 calc R .
C4 C -0.1100(3) 0.2873(3) 0.0232(2) 0.0630(7) Uani 1 d . .
H4 H -0.1518(3) 0.2549(3) -0.0737(2) 0.076 Uiso 1 calc R .
C5 C -0.0993(4) 0.1499(3) 0.1234(3) 0.0775(8) Uani 1 d . .
H5A H -0.1264(4) 0.0416(3) 0.0860(3) 0.093 Uiso 1 calc R .
H5B H -0.0046(4) 0.1546(3) 0.2059(3) 0.093 Uiso 1 calc R .
C6 C -0.2528(4) 0.2660(3) 0.1128(3) 0.0845(9) Uani 1 d . .
H6A H -0.2521(4) 0.3420(3) 0.1887(3) 0.101 Uiso 1 calc R .
H6B H -0.3739(4) 0.2290(3) 0.0687(3) 0.101 Uiso 1 calc R .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.138(3) . ?
C1 C2 1.482(3) . ?
C1 C4 1.525(3) . ?
C1 C3 1.552(3) . ?
C1 C1 1.576(4) 3_565 ?
C4 C5 1.488(3) . ?
C4 C6 1.498(3) . ?
C5 C6 1.471(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139175407
