#------------------------------------------------------------------------------
#$Date: 2018-08-14 16:27:09 +0300 (Tue, 14 Aug 2018) $
#$Revision: 209679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/39/7103969.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_7103969
loop_
_publ_author_name
'Wiacek, Robert J.'
'Macdonald, Charles L. B.'
'Jones, Jamie N.'
'Pietryga, Jeffrey M.'
'Cowley, Alan H.'
_publ_section_title
;
 The contrasting behaviour of bridged amido-cyclopentadienyl (constrained
 geometry) group 15 chlorides and cations derived therefrom
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   3
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              430
_journal_page_last               431
_journal_paper_doi               10.1039/b211591c
_journal_year                    2003
_chemical_formula_moiety         '[C15 H27 N Sb Si][Al Cl4]'
_chemical_formula_sum            'C15 H27 Al Cl4 N Sb Si'
_chemical_formula_weight         540.00
_chemical_name_common            '(CGC)phosphium stibocenium tetrachloride'
_chemical_name_systematic
;
t-butyl(dimetyl(tetra-methylcyclopentadienyl)silyl)amido 
stibocenium aluminum tetrachloride
;
_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                92.411(5)
_cell_angle_beta                 114.403(5)
_cell_angle_gamma                110.722(5)
_cell_formula_units_Z            2
_cell_length_a                   10.064(5)
_cell_length_b                   11.154(5)
_cell_length_c                   12.120(5)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     1130.2(9)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction        Scalepack
_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    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8924
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.784
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5163
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.5814P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0431
_refine_ls_wR_factor_ref         0.0443
_reflns_number_gt                4752
_reflns_number_total             5163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211591c.txt
_cod_data_source_block           p1bar
_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_sg_symbol_H-M      P-1
_cod_database_code               7103969
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
Sb1 Sb 0.496932(13) 0.121191(11) 0.834837(10) 0.01820(4) Uani 1 1 d . . .
Cl1 Cl 0.82678(6) 0.11117(5) 1.16284(5) 0.03715(12) Uani 1 1 d . . .
Cl4 Cl 0.78249(6) 0.38476(5) 1.05565(5) 0.03713(12) Uani 1 1 d . . .
Cl2 Cl 1.14184(6) 0.35112(5) 1.14188(5) 0.03664(12) Uani 1 1 d . . .
Cl3 Cl 1.03308(7) 0.42010(6) 1.36889(5) 0.04487(14) Uani 1 1 d . . .
Si1 Si 0.39787(6) 0.20460(5) 0.59933(4) 0.02063(11) Uani 1 1 d . . .
Al1 Al 0.95017(6) 0.31971(5) 1.18554(5) 0.02307(12) Uani 1 1 d . . .
C6 C 0.2696(3) -0.1367(2) 0.5728(2) 0.0348(5) Uani 1 1 d . . .
C5 C 0.6805(2) 0.14216(19) 0.74453(16) 0.0221(4) Uani 1 1 d . . .
C2 C 0.4404(2) -0.04340(18) 0.65468(16) 0.0220(4) Uani 1 1 d . . .
C9 C 0.8066(3) 0.2782(2) 0.7741(2) 0.0322(5) Uani 1 1 d . . .
C12 C 0.3137(2) 0.30655(18) 0.77880(17) 0.0231(4) Uani 1 1 d . . .
C1 C 0.5098(2) 0.09588(17) 0.65650(15) 0.0190(4) Uani 1 1 d . . .
N1 N 0.38297(16) 0.22723(14) 0.73738(13) 0.0186(3) Uani 1 1 d . . .
C3 C 0.5646(2) -0.08019(19) 0.73154(17) 0.0254(4) Uani 1 1 d . . .
C4 C 0.7092(2) 0.0313(2) 0.78393(16) 0.0253(4) Uani 1 1 d . . .
C15 C 0.3176(3) 0.2799(3) 0.9015(2) 0.0353(5) Uani 1 1 d . . .
C13 C 0.4136(4) 0.4518(2) 0.7960(3) 0.0491(7) Uani 1 1 d . . .
C14 C 0.1415(3) 0.2678(3) 0.6820(2) 0.0480(7) Uani 1 1 d . . .
C10 C 0.2038(3) 0.1182(3) 0.4582(2) 0.0382(5) Uani 1 1 d . . .
C11 C 0.5141(4) 0.3562(2) 0.5659(3) 0.0415(6) Uani 1 1 d . . .
C8 C 0.8686(3) 0.0347(3) 0.8721(2) 0.0415(6) Uani 1 1 d . . .
C7 C 0.5408(4) -0.2140(3) 0.7575(3) 0.0459(6) Uani 1 1 d . . .
H14A H 0.085(3) 0.178(3) 0.674(3) 0.058(9) Uiso 1 1 d . . .
H9C H 0.773(3) 0.347(3) 0.787(2) 0.047(7) Uiso 1 1 d . . .
H15B H 0.425(3) 0.306(3) 0.966(2) 0.055(8) Uiso 1 1 d . . .
H9A H 0.828(3) 0.291(2) 0.709(2) 0.043(7) Uiso 1 1 d . . .
H9B H 0.908(3) 0.295(2) 0.849(2) 0.046(7) Uiso 1 1 d . . .
H15C H 0.274(3) 0.333(2) 0.929(2) 0.036(6) Uiso 1 1 d . . .
H15A H 0.258(3) 0.189(3) 0.897(2) 0.057(8) Uiso 1 1 d . . .
H14B H 0.134(3) 0.284(3) 0.603(3) 0.070(9) Uiso 1 1 d . . .
H14C H 0.096(3) 0.318(3) 0.707(2) 0.051(7) Uiso 1 1 d . . .
H10C H 0.122(3) 0.051(3) 0.472(2) 0.042(7) Uiso 1 1 d . . .
H6A H 0.195(3) -0.104(3) 0.577(2) 0.050(7) Uiso 1 1 d . . .
H11A H 0.595(4) 0.419(3) 0.636(3) 0.070(9) Uiso 1 1 d . . .
H6B H 0.250(3) -0.213(3) 0.596(2) 0.048(7) Uiso 1 1 d . . .
H6C H 0.253(3) -0.147(2) 0.491(3) 0.050(7) Uiso 1 1 d . . .
H10B H 0.222(3) 0.079(3) 0.403(2) 0.052(8) Uiso 1 1 d . . .
H11B H 0.557(4) 0.335(3) 0.514(3) 0.077(10) Uiso 1 1 d . . .
H10A H 0.162(3) 0.178(3) 0.427(3) 0.062(8) Uiso 1 1 d . . .
H11C H 0.446(4) 0.393(3) 0.525(3) 0.081(10) Uiso 1 1 d . . .
H7B H 0.435(4) -0.272(4) 0.717(3) 0.091(12) Uiso 1 1 d . . .
H8B H 0.913(4) 0.011(4) 0.835(3) 0.100(13) Uiso 1 1 d . . .
H8C H 0.930(4) 0.105(4) 0.930(3) 0.084(11) Uiso 1 1 d . . .
H31C H 0.598(5) -0.211(4) 0.830(4) 0.106(14) Uiso 1 1 d . . .
H8A H 0.858(4) -0.020(4) 0.923(4) 0.106(14) Uiso 1 1 d . . .
H7C H 0.595(5) -0.248(4) 0.731(4) 0.113(14) Uiso 1 1 d . . .
H13C H 0.371(3) 0.506(3) 0.826(2) 0.058(8) Uiso 1 1 d . . .
H13B H 0.532(4) 0.478(3) 0.858(3) 0.094(11) Uiso 1 1 d . . .
H13A H 0.406(3) 0.466(3) 0.719(3) 0.059(8) Uiso 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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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'
Sb Sb -0.5866 1.5461 '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
N1 Sb1 C1 76.71(6) . . ?
N1 Sb1 C5 99.03(7) . . ?
C1 Sb1 C5 36.17(6) . . ?
N1 Sb1 C2 98.38(7) . . ?
C1 Sb1 C2 34.99(6) . . ?
C5 Sb1 C2 55.63(6) . . ?
N1 Sb1 Si1 36.13(4) . . ?
C1 Sb1 Si1 40.59(5) . . ?
C5 Sb1 Si1 67.31(5) . . ?
C2 Sb1 Si1 66.60(5) . . ?
N1 Si1 C10 114.67(11) . . ?
N1 Si1 C11 115.25(11) . . ?
C10 Si1 C11 107.75(13) . . ?
N1 Si1 C1 92.38(7) . . ?
C10 Si1 C1 112.96(10) . . ?
C11 Si1 C1 113.41(11) . . ?
N1 Si1 Sb1 42.62(5) . . ?
C10 Si1 Sb1 125.95(10) . . ?
C11 Si1 Sb1 126.26(9) . . ?
C1 Si1 Sb1 49.77(5) . . ?
Cl3 Al1 Cl2 111.37(4) . . ?
Cl3 Al1 Cl4 109.79(4) . . ?
Cl2 Al1 Cl4 109.58(5) . . ?
Cl3 Al1 Cl1 110.62(4) . . ?
Cl2 Al1 Cl1 108.12(3) . . ?
Cl4 Al1 Cl1 107.25(4) . . ?
C4 C5 C1 107.91(16) . . ?
C4 C5 C9 125.52(18) . . ?
C1 C5 C9 126.07(17) . . ?
C4 C5 Sb1 93.44(12) . . ?
C1 C5 Sb1 63.38(10) . . ?
C9 C5 Sb1 115.25(13) . . ?
C3 C2 C1 108.84(16) . . ?
C3 C2 C6 125.26(18) . . ?
C1 C2 C6 125.48(17) . . ?
C3 C2 Sb1 91.88(11) . . ?
C1 C2 Sb1 61.50(9) . . ?
C6 C2 Sb1 117.93(14) . . ?
N1 C12 C15 109.24(15) . . ?
N1 C12 C14 109.29(16) . . ?
C15 C12 C14 109.3(2) . . ?
N1 C12 C13 108.83(16) . . ?
C15 C12 C13 109.43(19) . . ?
C14 C12 C13 110.7(2) . . ?
C2 C1 C5 105.16(15) . . ?
C2 C1 Si1 126.75(13) . . ?
C5 C1 Si1 125.65(13) . . ?
C2 C1 Sb1 83.50(10) . . ?
C5 C1 Sb1 80.46(10) . . ?
Si1 C1 Sb1 89.65(7) . . ?
C12 N1 Si1 131.29(12) . . ?
C12 N1 Sb1 127.39(12) . . ?
Si1 N1 Sb1 101.26(7) . . ?
C4 C3 C2 108.61(17) . . ?
C4 C3 C7 126.2(2) . . ?
C2 C3 C7 125.1(2) . . ?
C3 C4 C5 109.31(16) . . ?
C3 C4 C8 125.4(2) . . ?
C5 C4 C8 125.3(2) . . ?
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
Sb1 N1 2.0169(15) . ?
Sb1 C1 2.2304(19) . ?
Sb1 C5 2.460(2) . ?
Sb1 C2 2.5215(19) . ?
Sb1 Si1 2.9215(11) . ?
Cl1 Al1 2.1560(12) . ?
Cl4 Al1 2.1494(10) . ?
Cl2 Al1 2.1223(12) . ?
Cl3 Al1 2.1179(11) . ?
Si1 N1 1.7562(17) . ?
Si1 C10 1.854(2) . ?
Si1 C11 1.855(2) . ?
Si1 C1 1.9007(19) . ?
C6 C2 1.503(3) . ?
C5 C4 1.424(3) . ?
C5 C1 1.472(2) . ?
C5 C9 1.502(3) . ?
C2 C3 1.425(3) . ?
C2 C1 1.455(3) . ?
C12 N1 1.486(2) . ?
C12 C15 1.516(3) . ?
C12 C14 1.521(3) . ?
C12 C13 1.525(3) . ?
C3 C4 1.399(3) . ?
C3 C7 1.494(3) . ?
C4 C8 1.501(3) . ?
