#------------------------------------------------------------------------------
#$Date: 2018-08-20 02:23:34 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209961 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061020.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_4061020
loop_
_publ_author_name
'Nogai, Stefan D.'
'Schmidbaur, Hubert'
_publ_section_title
;
 Dehydrogenative Ga--Ga Coupling and Hydrogallation in Gallium Hydride
 Complexes of 3,5-Dimethylpyridine
;
_journal_coden_ASTM              ORGND7
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5877
_journal_page_last               5880
_journal_paper_doi               10.1021/om049393r
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C14 H18 Cl4 Ga2 N2'
_chemical_formula_weight         495.54
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.0185(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.1994(3)
_cell_length_b                   7.3604(2)
_cell_length_c                   8.6468(2)
_cell_measurement_temperature    143(2)
_cell_volume                     975.17(4)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.688
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4061020
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_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
Ga1 Ga 0.00780(3) 0.0000 0.36896(5) 0.0269(2) Uani 1 2 d S . .
N1 N 0.1339(2) 0.0000 0.4166(5) 0.0268(8) Uani 1 2 d S . .
Cl1 Cl -0.04225(6) 0.23702(17) 0.19927(14) 0.0607(4) Uani 1 1 d . . .
C2 C 0.1554(3) 0.0000 0.2857(6) 0.0297(9) Uani 1 2 d S . .
H2 H 0.111(4) 0.0000 0.188(9) 0.042(16) Uiso 1 2 d S . .
C3 C 0.2404(3) 0.0000 0.3126(6) 0.0302(9) Uani 1 2 d S . .
C4 C 0.3057(3) 0.0000 0.4846(6) 0.0301(9) Uani 1 2 d S . .
H4 H 0.364(4) 0.0000 0.506(7) 0.029(13) Uiso 1 2 d S . .
C5 C 0.2854(3) 0.0000 0.6225(6) 0.0275(9) Uani 1 2 d S . .
C6 C 0.1979(3) 0.0000 0.5813(6) 0.0284(9) Uani 1 2 d S . .
H4 H 0.187(4) 0.0000 0.658(7) 0.030(14) Uiso 1 2 d S . .
C7 C 0.2610(4) 0.0000 0.1607(8) 0.0481(15) Uani 1 2 d S . .
H72 H 0.293(4) 0.108(10) 0.165(8) 0.10(2) Uiso 1 1 d . . .
H71 H 0.219(10) 0.0000 0.093(18) 0.16(6) Uiso 1 2 d S . .
C8 C 0.3540(4) 0.0000 0.8086(7) 0.0377(12) Uani 1 2 d S . .
H82 H 0.335(6) 0.0000 0.864(12) 0.08(3) Uiso 1 2 d S . .
H81 H 0.385(3) 0.087(7) 0.827(6) 0.058(14) 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
Ga1 N1 2.015(4) . ?
Ga1 Cl1 2.1886(10) 6 ?
Ga1 Cl1 2.1886(10) . ?
Ga1 Ga1 2.4000(8) 5_556 ?
N1 C2 1.342(6) . ?
N1 C6 1.348(6) . ?
C2 C3 1.373(7) . ?
C2 H2 0.84(7) . ?
C3 C4 1.399(6) . ?
C3 C7 1.506(7) . ?
C4 C5 1.387(7) . ?
C4 H4 0.94(6) . ?
C5 C6 1.379(6) . ?
C5 C8 1.502(7) . ?
C6 H4 0.77(6) . ?
C7 H72 0.95(8) . ?
C7 H71 0.69(15) . ?
C8 H82 0.69(10) . ?
C8 H81 0.80(5) . ?
