#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:26:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179721 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/23/7002373.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_7002373
loop_
_publ_author_name
'Kamps, Ina'
'Langlitz, Irina'
'Mix, Andreas'
'Neumann, Beate'
'Stammler, Hans-Georg'
'Mitzel, Norbert W.'
_publ_section_title
;
 Transmetallation and silylation products of aminal carbanions
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8363
_journal_page_last               8369
_journal_paper_doi               10.1039/b911925f
_journal_year                    2009
_chemical_formula_moiety         'C20 H48 Ga2 N6'
_chemical_formula_sum            'C20 H48 Ga2 N6'
_chemical_formula_weight         512.08
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.657(6)
_cell_angle_beta                 64.465(9)
_cell_angle_gamma                71.805(9)
_cell_formula_units_Z            1
_cell_length_a                   8.5157(9)
_cell_length_b                   9.2989(7)
_cell_length_c                   9.7039(6)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.526
_cell_measurement_theta_min      4.604
_cell_volume                     638.03(11)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect, Bruker AXS, 2004'
_computing_data_reduction
'EVALCCD (Duisenberg,1998,Thesis.Utrecht University.'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21456
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    2.128
_exptl_absorpt_correction_T_max  0.6756
_exptl_absorpt_correction_T_min  0.5677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS - Bruker Nonius - V2.10'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         3712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0167P)²+0.2244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0423
_reflns_number_gt                3459
_reflns_number_total             3712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911925f.txt
_cod_data_source_block           compound1c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        638.02(9)
_cod_database_code               7002373
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.505523(14) 0.404276(12) 0.703216(13) 0.00898(4) Uani 1 1 d . . .
N1 N 0.54489(11) 0.35138(9) 0.39498(10) 0.00980(15) Uani 1 1 d . . .
N2 N 0.73161(12) 0.15803(10) 0.54481(10) 0.01203(16) Uani 1 1 d . . .
N3 N 0.72976(12) 0.11350(10) 0.31438(10) 0.01282(16) Uani 1 1 d . . .
C1 C 0.64215(13) 0.31987(11) 0.50628(12) 0.01007(17) Uani 1 1 d . . .
H1 H 0.7407 0.3797 0.4431 0.012 Uiso 1 1 calc R . .
C2 C 0.83674(14) 0.09758(12) 0.40640(13) 0.01417(19) Uani 1 1 d . . .
H2A H 0.8887 -0.0141 0.4393 0.017 Uiso 1 1 calc R . .
H2B H 0.9355 0.1547 0.3391 0.017 Uiso 1 1 calc R . .
C3 C 0.66358(14) 0.27974(12) 0.26065(12) 0.01223(18) Uani 1 1 d . . .
H3A H 0.5978 0.2938 0.1926 0.015 Uiso 1 1 calc R . .
H3B H 0.7652 0.3340 0.1966 0.015 Uiso 1 1 calc R . .
C4 C 0.37627(13) 0.29083(12) 0.47397(12) 0.01298(19) Uani 1 1 d . . .
H4A H 0.3192 0.3156 0.3976 0.019 Uiso 1 1 calc R . .
H4B H 0.2968 0.3398 0.5609 0.019 Uiso 1 1 calc R . .
H4C H 0.4019 0.1773 0.5153 0.019 Uiso 1 1 calc R . .
C5 C 0.63293(15) 0.04589(12) 0.67906(13) 0.0169(2) Uani 1 1 d . . .
H5A H 0.5498 0.0194 0.6508 0.025 Uiso 1 1 calc R . .
H5B H 0.5670 0.0923 0.7696 0.025 Uiso 1 1 calc R . .
H5C H 0.7160 -0.0491 0.7066 0.025 Uiso 1 1 calc R . .
C6 C 0.83869(15) 0.04896(13) 0.17671(13) 0.0185(2) Uani 1 1 d . . .
H6A H 0.7661 0.0620 0.1161 0.028 Uiso 1 1 calc R . .
H6B H 0.8852 -0.0624 0.2117 0.028 Uiso 1 1 calc R . .
H6C H 0.9376 0.1042 0.1103 0.028 Uiso 1 1 calc R . .
C7 C 0.66657(15) 0.37024(13) 0.81706(13) 0.0173(2) Uani 1 1 d . . .
H7A H 0.6268 0.4566 0.8691 0.021 Uiso 1 1 calc R . .
H7B H 0.6505 0.2724 0.9014 0.021 Uiso 1 1 calc R . .
C8 C 0.86496(16) 0.35959(15) 0.72051(17) 0.0250(3) Uani 1 1 d . . .
H8A H 0.9050 0.2822 0.6590 0.037 Uiso 1 1 calc R . .
H8B H 0.9303 0.3279 0.7917 0.037 Uiso 1 1 calc R . .
H8C H 0.8868 0.4618 0.6490 0.037 Uiso 1 1 calc R . .
C9 C 0.26595(14) 0.35294(12) 0.84794(12) 0.01466(19) Uani 1 1 d . . .
H9A H 0.1748 0.4305 0.8089 0.018 Uiso 1 1 calc R . .
H9B H 0.2623 0.2489 0.8444 0.018 Uiso 1 1 calc R . .
C10 C 0.21899(17) 0.35172(15) 1.02016(14) 0.0234(2) Uani 1 1 d . . .
H10A H 0.3112 0.2785 1.0585 0.035 Uiso 1 1 calc R . .
H10B H 0.1047 0.3190 1.0854 0.035 Uiso 1 1 calc R . .
H10C H 0.2111 0.4569 1.0263 0.035 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
C7 Ga1 C9 113.14(5) . . ?
C7 Ga1 C1 109.82(4) . . ?
C9 Ga1 C1 119.76(4) . . ?
C7 Ga1 N1 105.55(4) . 2_666 ?
C9 Ga1 N1 104.76(4) . 2_666 ?
C1 Ga1 N1 102.06(4) . 2_666 ?
C3 N1 C4 109.39(7) . . ?
C3 N1 C1 109.32(7) . . ?
C4 N1 C1 113.12(8) . . ?
C3 N1 Ga1 106.25(6) . 2_666 ?
C4 N1 Ga1 110.30(6) . 2_666 ?
C1 N1 Ga1 108.22(6) . 2_666 ?
C2 N2 C1 112.41(8) . . ?
C2 N2 C5 113.26(8) . . ?
C1 N2 C5 119.08(8) . . ?
C3 N3 C6 108.94(8) . . ?
C3 N3 C2 107.78(8) . . ?
C6 N3 C2 110.53(8) . . ?
N2 C1 N1 113.88(8) . . ?
N2 C1 Ga1 111.20(6) . . ?
N1 C1 Ga1 117.03(6) . . ?
N2 C1 H1 104.4 . . ?
N1 C1 H1 104.4 . . ?
Ga1 C1 H1 104.4 . . ?
N2 C2 N3 111.72(8) . . ?
N2 C2 H2A 109.3 . . ?
N3 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
N3 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
N3 C3 N1 111.78(8) . . ?
N3 C3 H3A 109.3 . . ?
N1 C3 H3A 109.3 . . ?
N3 C3 H3B 109.3 . . ?
N1 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 Ga1 117.69(8) . . ?
C8 C7 H7A 107.9 . . ?
Ga1 C7 H7A 107.9 . . ?
C8 C7 H7B 107.9 . . ?
Ga1 C7 H7B 107.9 . . ?
H7A C7 H7B 107.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 Ga1 113.67(8) . . ?
C10 C9 H9A 108.8 . . ?
Ga1 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
Ga1 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
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 C7 1.9984(11) . ?
Ga1 C9 2.0086(11) . ?
Ga1 C1 2.0439(10) . ?
Ga1 N1 2.1197(9) 2_666 ?
N1 C3 1.4872(13) . ?
N1 C4 1.4907(13) . ?
N1 C1 1.5291(13) . ?
N1 Ga1 2.1197(9) 2_666 ?
N2 C2 1.4476(13) . ?
N2 C1 1.4571(12) . ?
N2 C5 1.4662(14) . ?
N3 C3 1.4588(13) . ?
N3 C6 1.4652(13) . ?
N3 C2 1.4746(13) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.5287(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5383(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
