#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/10/7101075.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_7101075
loop_
_publ_author_name
'Jonathan Steed'
'Kirsty Anderson'
'Andres E. Goeta'
'Kirsty S. B. Hancock'
_publ_section_title
;
Unusual variations in the incidence of Z'>1 in
oxo-anion structures
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b602492k
_journal_year                    2006
_chemical_formula_moiety         'C6 H9 N2, Cl'
_chemical_formula_sum            'C6 H9 Cl N2'
_chemical_formula_weight         144.60
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7025(11)
_cell_length_b                   8.5328(17)
_cell_length_c                   14.781(3)
_cell_measurement_temperature    100(2)
_cell_volume                     719.2(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.335
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7101075
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.09835(10) 0.18764(7) 0.61393(4) 0.02326(17) Uani 1 1 d . . .
N1 N 0.2804(4) 0.1606(3) 0.21805(14) 0.0237(5) Uani 1 1 d . . .
N2 N -0.0795(4) 0.6374(2) 0.09804(16) 0.0231(5) Uani 1 1 d . . .
C1 C 0.1047(5) 0.2339(3) 0.16773(14) 0.0187(5) Uani 1 1 d . . .
C2 C 0.1045(5) 0.3972(3) 0.15617(15) 0.0188(5) Uani 1 1 d . . .
C3 C -0.0780(4) 0.4660(2) 0.10994(16) 0.0172(5) Uani 1 1 d . . .
C4 C -0.2626(4) 0.3820(3) 0.07412(17) 0.0210(5) Uani 1 1 d . . .
C5 C -0.2608(4) 0.2197(3) 0.08487(16) 0.0215(6) Uani 1 1 d . . .
C6 C -0.0808(4) 0.1475(3) 0.13170(15) 0.0213(5) Uani 1 1 d . . .
H1 H 0.318(5) 0.065(4) 0.199(2) 0.058(11) Uiso 1 1 d . . .
H2 H 0.408(4) 0.216(3) 0.2244(16) 0.029(7) Uiso 1 1 d . . .
H3 H 0.225(4) 0.454(3) 0.1781(18) 0.021(7) Uiso 1 1 d . . .
H4 H 0.059(5) 0.682(3) 0.1106(16) 0.028(6) Uiso 1 1 d . . .
H5 H -0.121(6) 0.663(4) 0.038(3) 0.080(11) Uiso 1 1 d . . .
H6 H -0.206(6) 0.683(4) 0.135(2) 0.065(10) Uiso 1 1 d . . .
H7 H -0.377(4) 0.432(2) 0.0435(15) 0.013(6) Uiso 1 1 d . . .
H8 H -0.402(5) 0.158(3) 0.0616(15) 0.028(6) Uiso 1 1 d . . .
H9 H -0.084(5) 0.032(3) 0.1392(17) 0.045(8) Uiso 1 1 d . . .
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 C1 1.396(3) . ?
N2 C3 1.473(3) . ?
C1 C6 1.395(3) . ?
C1 C2 1.404(3) . ?
C2 C3 1.377(4) . ?
C3 C4 1.379(3) . ?
C4 C5 1.394(3) . ?
C5 C6 1.383(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4896055
2 PubChem 139179659
