#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:03:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179738 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/34/7003449.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_7003449
loop_
_publ_author_name
'Macdonald, Charles L. B.'
'Gorden, John D.'
'Voigt, Andreas'
'Filipponi, Silvia'
'Cowley, Alan H.'
_publ_section_title
;
 Group 13 decamethylmetallocenium cations
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1161
_journal_page_last               1176
_journal_paper_doi               10.1039/b716220k
_journal_year                    2008
_chemical_formula_sum            'C20 H30 Al Cl4 Ga'
_chemical_formula_weight         508.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.449(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3800(7)
_cell_length_b                   11.5016(7)
_cell_length_c                   15.8623(8)
_cell_measurement_temperature    153(2)
_cell_volume                     2408.0(2)
_computing_cell_refinement       DENZO
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELX-93
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KAPPA-CCD'
_diffrn_measurement_method       'ω scans'
_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  0.0881
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22788
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'bright yellow'
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0323P)²+1.0386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.1015
_reflns_number_gt                3515
_reflns_number_total             5470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716220k.txt
_cod_data_source_block           3
_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      P2(1)/c
_cod_database_code               7003449
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C11 C 0.7808(2) -0.0372(3) 0.36479(19) 0.0268(7) Uani 1 1 d . . .
C12 C 0.6965(2) 0.0361(3) 0.38874(19) 0.0298(7) Uani 1 1 d . . .
C13 C 0.7352(2) 0.1388(3) 0.41852(19) 0.0319(8) Uani 1 1 d . . .
C14 C 0.8449(2) 0.1413(3) 0.41612(19) 0.0305(8) Uani 1 1 d . . .
C15 C 0.8724(2) 0.0394(3) 0.38431(19) 0.0275(7) Uani 1 1 d . . .
C21 C 0.7114(3) -0.0347(3) 0.10404(19) 0.0318(8) Uani 1 1 d . . .
C22 C 0.8065(2) 0.0270(3) 0.1241(2) 0.0344(8) Uani 1 1 d . . .
C23 C 0.7887(2) 0.1324(3) 0.1671(2) 0.0304(8) Uani 1 1 d . . .
C24 C 0.6846(2) 0.1363(3) 0.17448(19) 0.0272(7) Uani 1 1 d . . .
C25 C 0.6359(2) 0.0346(3) 0.13713(19) 0.0290(7) Uani 1 1 d . . .
C111 C 0.7932(2) -0.1559(3) 0.4077(2) 0.0335(8) Uani 1 1 d . . .
H11A H 0.7325 -0.2005 0.3914 0.050 Uiso 1 1 calc R . .
H11B H 0.8057 -0.1462 0.4686 0.050 Uiso 1 1 calc R . .
H11C H 0.8493 -0.1959 0.3901 0.050 Uiso 1 1 calc R . .
C121 C 0.5904(2) -0.0093(3) 0.3837(2) 0.0440(9) Uani 1 1 d . . .
H12A H 0.5885 -0.0652 0.4283 0.066 Uiso 1 1 calc R . .
H12B H 0.5694 -0.0456 0.3292 0.066 Uiso 1 1 calc R . .
H12C H 0.5456 0.0540 0.3904 0.066 Uiso 1 1 calc R . .
C131 C 0.6799(3) 0.2371(3) 0.4528(2) 0.0454(10) Uani 1 1 d . . .
H13A H 0.6865 0.3061 0.4201 0.068 Uiso 1 1 calc R . .
H13B H 0.7083 0.2507 0.5115 0.068 Uiso 1 1 calc R . .
H13C H 0.6095 0.2175 0.4486 0.068 Uiso 1 1 calc R . .
C141 C 0.9116(3) 0.2419(3) 0.4462(2) 0.0470(10) Uani 1 1 d . . .
H14A H 0.9105 0.2552 0.5058 0.070 Uiso 1 1 calc R . .
H14B H 0.8875 0.3100 0.4141 0.070 Uiso 1 1 calc R . .
H14C H 0.9796 0.2252 0.4379 0.070 Uiso 1 1 calc R . .
C151 C 0.9768(2) -0.0001(3) 0.3726(2) 0.0387(8) Uani 1 1 d . . .
H15A H 0.9762 -0.0206 0.3138 0.058 Uiso 1 1 calc R . .
H15B H 0.9961 -0.0666 0.4081 0.058 Uiso 1 1 calc R . .
H15C H 1.0244 0.0617 0.3884 0.058 Uiso 1 1 calc R . .
C211 C 0.6916(3) -0.1378(3) 0.0458(2) 0.0447(10) Uani 1 1 d . . .
H21A H 0.7466 -0.1920 0.0583 0.067 Uiso 1 1 calc R . .
H21B H 0.6859 -0.1126 -0.0125 0.067 Uiso 1 1 calc R . .
H21C H 0.6297 -0.1748 0.0542 0.067 Uiso 1 1 calc R . .
C221 C 0.9038(3) -0.0090(3) 0.0945(2) 0.0512(11) Uani 1 1 d . . .
H22A H 0.9035 0.0184 0.0373 0.077 Uiso 1 1 calc R . .
H22B H 0.9091 -0.0922 0.0956 0.077 Uiso 1 1 calc R . .
H22C H 0.9604 0.0239 0.1319 0.077 Uiso 1 1 calc R . .
C231 C 0.8653(3) 0.2238(3) 0.1973(2) 0.0440(9) Uani 1 1 d . . .
H23A H 0.9316 0.1960 0.1920 0.066 Uiso 1 1 calc R . .
H23B H 0.8630 0.2416 0.2561 0.066 Uiso 1 1 calc R . .
H23C H 0.8505 0.2927 0.1633 0.066 Uiso 1 1 calc R . .
C241 C 0.6341(3) 0.2341(3) 0.2137(2) 0.0385(9) Uani 1 1 d . . .
H24A H 0.5964 0.2807 0.1693 0.058 Uiso 1 1 calc R . .
H24B H 0.6846 0.2811 0.2477 0.058 Uiso 1 1 calc R . .
H24C H 0.5889 0.2029 0.2491 0.058 Uiso 1 1 calc R . .
C251 C 0.5244(2) 0.0082(3) 0.1260(2) 0.0434(9) Uani 1 1 d . . .
H25A H 0.5144 -0.0744 0.1236 0.065 Uiso 1 1 calc R . .
H25B H 0.4908 0.0428 0.0739 0.065 Uiso 1 1 calc R . .
H25C H 0.4969 0.0395 0.1734 0.065 Uiso 1 1 calc R . .
Al Al 0.74559(7) -0.38055(8) 0.22406(6) 0.0310(2) Uani 1 1 d . . .
Cl1 Cl 0.72008(8) -0.48374(8) 0.11278(6) 0.0484(3) Uani 1 1 d . . .
Cl2 Cl 0.61814(6) -0.26910(8) 0.23012(6) 0.0416(2) Uani 1 1 d . . .
Cl3 Cl 0.86894(6) -0.26091(7) 0.21830(5) 0.0358(2) Uani 1 1 d . . .
Cl4 Cl 0.77890(8) -0.48251(8) 0.33642(6) 0.0526(3) Uani 1 1 d . . .
Ga1 Ga 0.75246(3) -0.04220(3) 0.23732(2) 0.03040(12) Uani 1 1 d . . .
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C15 C11 C12 103.9(3) . . ?
C15 C11 C111 114.1(3) . . ?
C12 C11 C111 114.9(2) . . ?
C15 C11 Ga1 103.82(18) . . ?
C12 C11 Ga1 104.3(2) . . ?
C111 C11 Ga1 114.5(2) . . ?
C13 C12 C121 129.0(3) . . ?
C13 C12 C11 108.6(3) . . ?
C121 C12 C11 122.2(3) . . ?
C12 C13 C14 109.6(3) . . ?
C12 C13 C131 127.3(3) . . ?
C14 C13 C131 123.1(3) . . ?
C15 C14 C13 109.1(3) . . ?
C15 C14 C141 127.3(3) . . ?
C13 C14 C141 123.6(3) . . ?
C14 C15 C11 108.8(3) . . ?
C14 C15 C151 128.5(3) . . ?
C11 C15 C151 122.7(3) . . ?
C22 C21 C25 106.9(3) . . ?
C22 C21 C211 125.7(3) . . ?
C25 C21 C211 126.5(3) . . ?
C22 C21 Ga1 73.88(18) . . ?
C25 C21 Ga1 74.97(17) . . ?
C211 C21 Ga1 125.4(2) . . ?
C23 C22 C21 108.1(3) . . ?
C23 C22 C221 126.9(3) . . ?
C21 C22 C221 124.6(3) . . ?
C23 C22 Ga1 79.31(17) . . ?
C21 C22 Ga1 66.77(16) . . ?
C221 C22 Ga1 124.9(2) . . ?
C24 C23 C22 108.0(3) . . ?
C24 C23 C231 125.7(3) . . ?
C22 C23 C231 126.2(3) . . ?
C24 C23 Ga1 73.13(17) . . ?
C22 C23 Ga1 64.59(16) . . ?
C231 C23 Ga1 128.7(2) . . ?
C23 C24 C25 109.2(3) . . ?
C23 C24 C241 125.0(3) . . ?
C25 C24 C241 125.7(3) . . ?
C23 C24 Ga1 72.38(17) . . ?
C25 C24 Ga1 65.44(16) . . ?
C241 C24 Ga1 129.5(2) . . ?
C24 C25 C21 107.7(3) . . ?
C24 C25 C251 126.4(3) . . ?
C21 C25 C251 125.6(3) . . ?
C24 C25 Ga1 78.96(18) . . ?
C21 C25 Ga1 65.88(17) . . ?
C251 C25 Ga1 124.8(2) . . ?
C11 C111 H11A 109.5 . . ?
C11 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C11 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C12 C121 H12A 109.5 . . ?
C12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C13 C131 H13A 109.5 . . ?
C13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C14 C141 H14A 109.5 . . ?
C14 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C14 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C15 C151 H15A 109.5 . . ?
C15 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C15 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C21 C211 H21A 109.5 . . ?
C21 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
C21 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C22 C221 H22A 109.5 . . ?
C22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
C22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C24 C241 H24A 109.5 . . ?
C24 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C24 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C25 C251 H25A 109.5 . . ?
C25 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C25 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
Cl1 Al Cl4 112.06(6) . . ?
Cl1 Al Cl2 110.66(6) . . ?
Cl4 Al Cl2 110.58(5) . . ?
Cl1 Al Cl3 110.04(5) . . ?
Cl4 Al Cl3 109.34(6) . . ?
Cl2 Al Cl3 103.84(5) . . ?
C11 Ga1 C21 174.19(12) . . ?
C11 Ga1 C22 141.79(13) . . ?
C21 Ga1 C22 39.35(12) . . ?
C11 Ga1 C25 135.09(11) . . ?
C21 Ga1 C25 39.16(11) . . ?
C22 Ga1 C25 63.69(11) . . ?
C11 Ga1 C23 115.44(12) . . ?
C21 Ga1 C23 62.24(12) . . ?
C22 Ga1 C23 36.10(11) . . ?
C25 Ga1 C23 60.20(11) . . ?
C11 Ga1 C24 113.13(11) . . ?
C21 Ga1 C24 61.74(11) . . ?
C22 Ga1 C24 60.10(11) . . ?
C25 Ga1 C24 35.60(11) . . ?
C23 Ga1 C24 34.49(10) . . ?
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
C11 C15 1.500(4) . ?
C11 C12 1.505(4) . ?
C11 C111 1.523(4) . ?
C11 Ga1 1.996(3) . ?
C12 C13 1.344(4) . ?
C12 C121 1.502(4) . ?
C13 C14 1.475(4) . ?
C13 C131 1.501(4) . ?
C14 C15 1.351(4) . ?
C14 C141 1.491(4) . ?
C15 C151 1.508(4) . ?
C21 C22 1.447(5) . ?
C21 C25 1.451(4) . ?
C21 C211 1.500(4) . ?
C21 Ga1 2.097(3) . ?
C22 C23 1.430(4) . ?
C22 C221 1.511(4) . ?
C22 Ga1 2.192(3) . ?
C23 C24 1.417(4) . ?
C23 C231 1.492(5) . ?
C23 Ga1 2.385(3) . ?
C24 C25 1.420(4) . ?
C24 C241 1.499(4) . ?
C24 Ga1 2.395(3) . ?
C25 C251 1.504(4) . ?
C25 Ga1 2.219(3) . ?
C111 H11A 0.9600 . ?
C111 H11B 0.9600 . ?
C111 H11C 0.9600 . ?
C121 H12A 0.9600 . ?
C121 H12B 0.9600 . ?
C121 H12C 0.9600 . ?
C131 H13A 0.9600 . ?
C131 H13B 0.9600 . ?
C131 H13C 0.9600 . ?
C141 H14A 0.9600 . ?
C141 H14B 0.9600 . ?
C141 H14C 0.9600 . ?
C151 H15A 0.9600 . ?
C151 H15B 0.9600 . ?
C151 H15C 0.9600 . ?
C211 H21A 0.9600 . ?
C211 H21B 0.9600 . ?
C211 H21C 0.9600 . ?
C221 H22A 0.9600 . ?
C221 H22B 0.9600 . ?
C221 H22C 0.9600 . ?
C231 H23A 0.9600 . ?
C231 H23B 0.9600 . ?
C231 H23C 0.9600 . ?
C241 H24A 0.9600 . ?
C241 H24B 0.9600 . ?
C241 H24C 0.9600 . ?
C251 H25A 0.9600 . ?
C251 H25B 0.9600 . ?
C251 H25C 0.9600 . ?
Al Cl1 2.1078(13) . ?
Al Cl4 2.1190(13) . ?
Al Cl2 2.1481(13) . ?
Al Cl3 2.1623(12) . ?
