#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:09:40 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178597 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/08/4070823.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_4070823
loop_
_publ_author_name
'Jutzi, Peter'
'Izundu, Joseph'
'Neumann, Beate'
'Mix, Andreas'
'Stammler, Hans-Georg'
_publ_section_title
;
 Aryl(dimethyl)gallium Compounds and Methyl(diphenyl)gallium: Synthesis,
 Structure, and Redistribution Reactions
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4565
_journal_paper_doi               10.1021/om701055a
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C9 H13 Ga'
_chemical_formula_sum            'C9 H13 Ga'
_chemical_formula_weight         190.91
_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                72.703(2)
_cell_angle_beta                 76.898(3)
_cell_angle_gamma                65.767(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0200(3)
_cell_length_b                   7.1210(3)
_cell_length_c                   10.3090(5)
_cell_measurement_reflns_used    23492
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.910
_cell_volume                     445.43(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'KappaCCD '
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.070
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13902
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    3.014
_exptl_absorpt_correction_T_max  0.5840
_exptl_absorpt_correction_T_min  0.4650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         2570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0370
_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)+(0.0642P)²+0.2228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                2282
_reflns_number_total             2570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701055a_si_002.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        445.43(3)
_cod_database_code               4070823
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
Ga1 Ga 0.10171(4) 0.26648(4) -0.14123(2) 0.02045(11) Uani 1 1 d .
C1 C -0.0409(4) 0.2444(3) 0.0481(2) 0.0192(4) Uani 1 1 d .
C2 C 0.0477(4) 0.2515(4) 0.1557(3) 0.0211(4) Uani 1 1 d .
H2 H 0.1811 0.2647 0.1365 0.025 Uiso 1 1 calc R
C3 C -0.0528(4) 0.2398(3) 0.2882(2) 0.0217(4) Uani 1 1 d .
H3 H 0.0116 0.2467 0.3575 0.026 Uiso 1 1 calc R
C4 C -0.2475(4) 0.2179(4) 0.3211(2) 0.0231(5) Uani 1 1 d .
C5 C -0.3383(4) 0.2089(4) 0.2176(3) 0.0219(4) Uani 1 1 d .
H5 H -0.4705 0.1929 0.2381 0.026 Uiso 1 1 calc R
C6 C -0.2377(4) 0.2231(4) 0.0844(2) 0.0208(4) Uani 1 1 d .
H6 H -0.3042 0.2182 0.0154 0.025 Uiso 1 1 calc R
C7 C -0.3568(5) 0.2062(5) 0.4644(3) 0.0308(5) Uani 1 1 d .
H7A H -0.3336 0.0582 0.5106 0.046 Uiso 1 1 calc R
H7B H -0.5080 0.2872 0.4622 0.046 Uiso 1 1 calc R
H7C H -0.3002 0.2657 0.5142 0.046 Uiso 1 1 calc R
C8 C -0.0649(4) 0.3240(4) -0.2874(3) 0.0243(5) Uani 1 1 d .
H8A H 0.0161 0.3544 -0.3766 0.036 Uiso 1 1 calc R
H8B H -0.1957 0.4462 -0.2791 0.036 Uiso 1 1 calc R
H8C H -0.0984 0.2000 -0.2796 0.036 Uiso 1 1 calc R
C9 C 0.3981(4) 0.2334(4) -0.1678(3) 0.0228(4) Uani 1 1 d .
H9A H 0.4529 0.2407 -0.2647 0.034 Uiso 1 1 calc R
H9B H 0.4791 0.0960 -0.1129 0.034 Uiso 1 1 calc R
H9C H 0.4106 0.3468 -0.1391 0.034 Uiso 1 1 calc R
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
Ga1 0.01795(16) 0.02248(15) 0.02120(16) -0.00570(10) -0.00444(10) -0.00619(11)
C1 0.0197(11) 0.0156(9) 0.0219(10) -0.0050(8) -0.0049(8) -0.0045(8)
C2 0.0192(11) 0.0188(10) 0.0265(11) -0.0063(8) -0.0056(9) -0.0060(8)
C3 0.0250(12) 0.0179(9) 0.0246(11) -0.0060(8) -0.0082(9) -0.0067(8)
C4 0.0270(12) 0.0189(10) 0.0216(11) -0.0055(8) -0.0026(9) -0.0063(9)
C5 0.0218(11) 0.0194(10) 0.0260(11) -0.0070(8) -0.0028(9) -0.0078(8)
C6 0.0199(11) 0.0200(10) 0.0244(11) -0.0074(8) -0.0066(9) -0.0055(8)
C7 0.0324(14) 0.0336(13) 0.0277(12) -0.0085(10) -0.0059(11) -0.0113(11)
C8 0.0260(12) 0.0214(10) 0.0274(12) -0.0056(9) -0.0102(9) -0.0071(9)
C9 0.0174(11) 0.0239(11) 0.0270(11) -0.0069(9) -0.0025(9) -0.0067(8)
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'
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
C9 Ga1 C8 125.31(11)
C9 Ga1 C1 117.06(10)
C8 Ga1 C1 117.63(10)
C6 C1 C2 115.7(2)
C6 C1 Ga1 122.36(16)
C2 C1 Ga1 121.97(17)
C3 C2 C1 122.4(2)
C3 C2 H2 118.8
C1 C2 H2 118.8
C2 C3 C4 120.6(2)
C2 C3 H3 119.7
C4 C3 H3 119.7
C5 C4 C3 118.4(2)
C5 C4 C7 120.9(2)
C3 C4 C7 120.7(2)
C6 C5 C4 120.7(2)
C6 C5 H5 119.7
C4 C5 H5 119.7
C5 C6 C1 122.2(2)
C5 C6 H6 118.9
C1 C6 H6 118.9
C4 C7 H7A 109.5
C4 C7 H7B 109.5
H7A C7 H7B 109.5
C4 C7 H7C 109.5
H7A C7 H7C 109.5
H7B C7 H7C 109.5
Ga1 C8 H8A 109.5
Ga1 C8 H8B 109.5
H8A C8 H8B 109.5
Ga1 C8 H8C 109.5
H8A C8 H8C 109.5
H8B C8 H8C 109.5
Ga1 C9 H9A 109.5
Ga1 C9 H9B 109.5
H9A C9 H9B 109.5
Ga1 C9 H9C 109.5
H9A C9 H9C 109.5
H9B C9 H9C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ga1 C9 1.959(2)
Ga1 C8 1.961(2)
Ga1 C1 1.975(2)
C1 C6 1.406(3)
C1 C2 1.411(3)
C2 C3 1.383(4)
C2 H2 0.9500
C3 C4 1.393(3)
C3 H3 0.9500
C4 C5 1.390(3)
C4 C7 1.498(4)
C5 C6 1.390(4)
C5 H5 0.9500
C6 H6 0.9500
C7 H7A 0.9800
C7 H7B 0.9800
C7 H7C 0.9800
C8 H8A 0.9800
C8 H8B 0.9800
C8 H8C 0.9800
C9 H9A 0.9800
C9 H9B 0.9800
C9 H9C 0.9800
