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#$Date: 2018-08-20 02:23:34 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209961 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/10/4061021.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_4061021
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 H21 Ga N2'
_chemical_formula_weight         287.05
_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                 100.895(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0226(3)
_cell_length_b                   10.9023(4)
_cell_length_c                   16.8366(7)
_cell_measurement_temperature    143(2)
_cell_volume                     1446.07(10)
_diffrn_ambient_temperature      143(2)
_exptl_crystal_density_diffrn    1.318
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061021
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_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 0.05618(4) 0.79218(3) 0.872173(17) 0.03483(12) Uani 1 1 d . . .
H2 H -0.057(4) 0.870(3) 0.8139(17) 0.047(8) Uiso 1 1 d . . .
H1 H 0.008(4) 0.704(3) 0.9233(19) 0.056(9) Uiso 1 1 d . . .
N11 N 0.1804(3) 0.91214(19) 0.95905(12) 0.0319(5) Uani 1 1 d . . .
C12 C 0.1984(3) 1.0310(2) 0.94198(15) 0.0327(6) Uani 1 1 d . . .
H12 H 0.145(3) 1.055(2) 0.8943(16) 0.030(7) Uiso 1 1 d . . .
C13 C 0.2916(3) 1.1123(2) 0.99611(14) 0.0317(5) Uani 1 1 d . . .
C14 C 0.3674(3) 1.0659(2) 1.07103(15) 0.0326(6) Uani 1 1 d . . .
H14 H 0.434(4) 1.111(3) 1.1087(17) 0.041(8) Uiso 1 1 d . . .
C15 C 0.3507(3) 0.9434(2) 1.09033(14) 0.0335(6) Uani 1 1 d . . .
C16 C 0.2549(3) 0.8696(3) 1.03193(15) 0.0333(6) Uani 1 1 d . . .
H16 H 0.235(4) 0.786(3) 1.0419(16) 0.035(7) Uiso 1 1 d . . .
C17 C 0.3104(5) 1.2439(3) 0.97443(19) 0.0407(7) Uani 1 1 d . . .
H173 H 0.296(4) 1.255(3) 0.918(2) 0.047(8) Uiso 1 1 d . . .
H172 H 0.231(4) 1.292(3) 0.9910(19) 0.048(9) Uiso 1 1 d . . .
H171 H 0.419(5) 1.273(4) 1.001(2) 0.077(12) Uiso 1 1 d . . .
C18 C 0.4351(5) 0.8912(3) 1.17050(18) 0.0433(7) Uani 1 1 d . . .
H181 H 0.421(5) 0.812(4) 1.174(3) 0.083(13) Uiso 1 1 d . . .
H181 H 0.396(4) 0.926(3) 1.211(2) 0.060(10) Uiso 1 1 d . . .
H183 H 0.559(6) 0.906(4) 1.181(3) 0.100(15) Uiso 1 1 d . . .
N21 N 0.2390(3) 0.7306(2) 0.82703(13) 0.0348(5) Uani 1 1 d . . .
C22 C 0.3069(3) 0.7944(3) 0.76890(15) 0.0347(6) Uani 1 1 d . . .
H22 H 0.242(3) 0.868(2) 0.7467(14) 0.026(6) Uiso 1 1 d . . .
C23 C 0.4532(3) 0.7660(2) 0.74533(15) 0.0358(6) Uani 1 1 d . . .
C24 C 0.5595(4) 0.6597(3) 0.78131(18) 0.0397(6) Uani 1 1 d . . .
H242 H 0.668(4) 0.688(2) 0.8074(17) 0.037(7) Uiso 1 1 d . . .
H241 H 0.582(4) 0.607(3) 0.7400(18) 0.045(8) Uiso 1 1 d . . .
C25 C 0.4809(4) 0.5925(2) 0.84281(16) 0.0368(6) Uani 1 1 d . . .
C26 C 0.3340(4) 0.6305(3) 0.86079(16) 0.0372(6) Uani 1 1 d . . .
H26 H 0.288(3) 0.590(2) 0.8978(16) 0.028(7) Uiso 1 1 d . . .
C27 C 0.5221(4) 0.8418(3) 0.68464(19) 0.0459(7) Uani 1 1 d . . .
H273 H 0.632(5) 0.871(3) 0.708(2) 0.058(10) Uiso 1 1 d . . .
H272 H 0.533(4) 0.796(3) 0.6379(19) 0.046(8) Uiso 1 1 d . . .
H271 H 0.446(4) 0.909(3) 0.6655(17) 0.041(8) Uiso 1 1 d . . .
C28 C 0.5767(5) 0.4851(3) 0.8835(2) 0.0498(8) Uani 1 1 d . . .
H281 H 0.582(4) 0.423(3) 0.848(2) 0.055(9) Uiso 1 1 d . . .
H282 H 0.700(5) 0.503(3) 0.909(2) 0.072(11) Uiso 1 1 d . . .
H281 H 0.519(5) 0.457(4) 0.922(2) 0.081(13) 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 N21 1.898(2) . ?
Ga1 N11 2.072(2) . ?
Ga1 H2 1.47(3) . ?
Ga1 H1 1.40(3) . ?
N11 C12 1.341(3) . ?
N11 C16 1.342(3) . ?
C12 C13 1.385(4) . ?
C12 H12 0.87(3) . ?
C13 C14 1.388(4) . ?
C13 C17 1.495(4) . ?
C14 C15 1.387(4) . ?
C14 H14 0.90(3) . ?
C15 C16 1.385(4) . ?
C15 C18 1.503(4) . ?
C16 H16 0.95(3) . ?
C17 H173 0.94(3) . ?
C17 H172 0.91(3) . ?
C17 H171 0.95(4) . ?
C18 H181 0.87(4) . ?
C18 H181 0.89(4) . ?
C18 H183 0.99(5) . ?
N21 C26 1.390(4) . ?
N21 C22 1.392(3) . ?
C22 C23 1.344(4) . ?
C22 H22 0.99(3) . ?
C23 C24 1.497(4) . ?
C23 C27 1.499(4) . ?
C24 C25 1.501(4) . ?
C24 H242 0.95(3) . ?
C24 H241 0.95(3) . ?
C25 C26 1.337(4) . ?
C25 C28 1.494(4) . ?
C26 H26 0.90(3) . ?
C27 H273 0.95(4) . ?
C27 H272 0.95(3) . ?
C27 H271 0.97(3) . ?
C28 H281 0.91(4) . ?
C28 H282 1.02(4) . ?
C28 H281 0.91(4) . ?
