#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:30:06 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180224 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/10/7111005.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111005
loop_
_publ_author_name
'Lustig, Christian'
'Mitzel, Norbert W.'
_publ_section_title
;
 Novel aluminium-- and gallium--nitrogen heteronorbornanes
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1393
_journal_paper_doi               10.1039/b003813j
_journal_year                    2000
_chemical_formula_sum            'C9 H24 Ga2 N2'
_chemical_formula_weight         299.74
_chemical_name_systematic
; 
 Octamethyl-digalladiazanorbornane
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.475(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7786(3)
_cell_length_b                   7.4037(3)
_cell_length_c                   11.8506(6)
_cell_measurement_temperature    133(2)
_cell_volume                     668.84(5)
_computing_cell_refinement       'CAD4 Software'
_computing_data_collection       'CAD4 Software'
_computing_data_reduction        CADSHEL
_computing_molecular_graphics    'SHELXTL 5.01'
_computing_publication_material  'SHELXTL 5.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius DIP 2020'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2447
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        None
_exptl_absorpt_coefficient_mu    3.994
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0502P)²+0.6180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                1220
_reflns_number_total             1372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003813jsup1.cif
_cod_data_source_block           lus9
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               7111005
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Ga Ga 0.79124(4) 0.14022(4) 0.40729(3) 0.02302(16) Uani 1 1 d .
N N 0.6215(3) 0.3083(3) 0.2894(2) 0.0208(5) Uani 1 1 d .
C1 C 0.7500 0.4273(6) 0.2500 0.0225(9) Uani 1 2 d S
C2 C 0.9725(4) 0.2006(5) 0.3118(3) 0.0248(6) Uani 1 1 d .
C3 C 0.4990(5) 0.4167(5) 0.3421(3) 0.0287(7) Uani 1 1 d .
C4 C 0.8286(5) 0.2744(6) 0.5558(3) 0.0335(8) Uani 1 1 d .
C5 C 0.6811(6) -0.1011(5) 0.4026(4) 0.0333(8) Uani 1 1 d .
H33 H 0.430(5) 0.498(6) 0.290(3) 0.028(9) Uiso 1 1 d .
H11 H 0.811(5) 0.505(5) 0.311(3) 0.022(9) Uiso 1 1 d .
H22 H 1.027(5) 0.100(6) 0.287(3) 0.029(10) Uiso 1 1 d .
H42 H 0.921(6) 0.227(6) 0.601(4) 0.037(11) Uiso 1 1 d .
H21 H 1.064(6) 0.274(6) 0.354(3) 0.033(10) Uiso 1 1 d .
H32 H 0.425(6) 0.336(6) 0.368(4) 0.036(11) Uiso 1 1 d .
H53 H 0.581(8) -0.090(7) 0.418(5) 0.058(15) Uiso 1 1 d .
H52 H 0.677(8) -0.159(7) 0.328(5) 0.069(18) Uiso 1 1 d .
H31 H 0.558(6) 0.482(7) 0.401(4) 0.045(13) Uiso 1 1 d .
H51 H 0.752(8) -0.182(8) 0.456(5) 0.068(17) Uiso 1 1 d .
H41 H 0.730(7) 0.263(8) 0.589(4) 0.052(14) Uiso 1 1 d .
H4A H 0.842(9) 0.398(8) 0.536(5) 0.076(18) Uiso 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ga 0.0257(2) 0.0186(2) 0.0253(2) 0.00145(13) 0.00633(15) -0.00039(13)
N 0.0219(12) 0.0155(12) 0.0259(13) 0.0007(10) 0.0065(10) 0.0015(10)
C1 0.024(2) 0.016(2) 0.029(2) 0.000 0.0068(18) 0.000
C2 0.0220(14) 0.0226(16) 0.0296(16) 0.0034(13) 0.0042(13) 0.0022(13)
C3 0.0285(17) 0.0248(16) 0.0355(19) -0.0032(16) 0.0131(15) 0.0070(15)
C4 0.0365(19) 0.034(2) 0.0285(18) -0.0035(15) 0.0036(16) 0.0002(16)
C5 0.042(2) 0.0197(16) 0.041(2) 0.0048(15) 0.0152(16) -0.0031(16)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C5 Ga C4 117.52(17) . .
C5 Ga C2 121.97(16) . .
C4 Ga C2 112.85(16) . .
C5 Ga N 107.55(15) . .
C4 Ga N 104.56(14) . .
C2 Ga N 85.05(11) . .
C3 N C1 110.1(3) . .
C3 N C2 111.9(3) . 2_655
C1 N C2 108.5(2) . 2_655
C3 N Ga 114.2(2) . .
C1 N Ga 100.74(16) . .
C2 N Ga 110.73(19) 2_655 .
N C1 N 106.7(3) . 2_655
N C1 H11 112(2) . .
N C1 H11 109(2) 2_655 .
N C2 Ga 106.32(19) 2_655 .
N C2 H22 110(2) 2_655 .
Ga C2 H22 114(3) . .
N C2 H21 108(2) 2_655 .
Ga C2 H21 111(2) . .
H22 C2 H21 106(4) . .
N C3 H33 113(2) . .
N C3 H32 107(3) . .
H33 C3 H32 108(4) . .
N C3 H31 111(3) . .
H33 C3 H31 108(4) . .
H32 C3 H31 110(4) . .
Ga C4 H42 107(3) . .
Ga C4 H41 110(3) . .
H42 C4 H41 110(4) . .
Ga C4 H4A 105(4) . .
H42 C4 H4A 115(5) . .
H41 C4 H4A 109(5) . .
Ga C5 H53 109(4) . .
Ga C5 H52 111(3) . .
H53 C5 H52 112(5) . .
Ga C5 H51 111(3) . .
H53 C5 H51 111(5) . .
H52 C5 H51 103(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga C5 1.977(4) .
Ga C4 1.991(4) .
Ga C2 2.026(3) .
Ga N 2.124(3) .
N C3 1.475(4) .
N C1 1.476(4) .
N C2 1.503(4) 2_655
C1 N 1.476(4) 2_655
C1 H11 0.97(4) .
C2 N 1.503(4) 2_655
C2 H22 0.93(4) .
C2 H21 0.95(4) .
C3 H33 0.95(4) .
C3 H32 0.93(5) .
C3 H31 0.90(5) .
C4 H42 0.88(5) .
C4 H41 0.93(5) .
C4 H4A 0.95(6) .
C5 H53 0.84(6) .
C5 H52 0.97(6) .
C5 H51 0.96(6) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 Ga N C3 94.4(3) . .
C4 Ga N C3 -31.2(3) . .
C2 Ga N C3 -143.6(2) . .
C5 Ga N C1 -147.6(2) . .
C4 Ga N C1 86.7(2) . .
C2 Ga N C1 -25.60(19) . .
C5 Ga N C2 -33.0(2) . 2_655
C4 Ga N C2 -158.6(2) . 2_655
C2 Ga N C2 89.01(18) . 2_655
C3 N C1 N 173.9(3) . 2_655
C2 N C1 N -63.34(19) 2_655 2_655
Ga N C1 N 52.96(8) . 2_655
C5 Ga C2 N 102.0(2) . 2_655
C4 Ga C2 N -109.4(2) . 2_655
N Ga C2 N -5.66(19) . 2_655
