#------------------------------------------------------------------------------
#$Date: 2019-06-26 07:19:52 +0300 (Wed, 26 Jun 2019) $
#$Revision: 216560 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/29/2242993.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2242993
loop_
_publ_author_name
'Merkelbach, Johannes'
'Frank, Walter'
_publ_section_title
;
 Synthesis, detailed geometric analysis and bond-valence method evaluation
 of the strength of π-arene bonding of two isotypic cationic prehnitene
 tin(II) complexes:
 [{1,2,3,4-(CH₃)₄C₆H₂}₂Sn₂Cl₂][MCl₄]₂ (M =
 Al and Ga)
;
_journal_coeditor_code           WM5510
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1051
_journal_page_last               1056
_journal_paper_doi               10.1107/S2056989019008508
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Al2 Sn2 Cl10 (C10 H14)2]'
_chemical_formula_moiety         '2(C10 H14), Sn2 Cl2 2+, 2(Al Cl4 -)'
_chemical_formula_sum            'C20 H28 Al2 Cl10 Sn2'
_chemical_formula_weight         914.30
_chemical_name_systematic
catena-Poly[[chloridoaluminate(III)]-tri-μ-chlorido-4':1κ²Cl,1:2κ⁴Cl-[(η⁶-1,2,3,4-tetramethylbenzene)tin(II)]-di-μ-chlorido-2:3κ⁴Cl-[(η⁶-1,2,3,4-tetramethylbenzene)tin(II)]-di-μ-chlorido-3:4κ⁴Cl-[chloridoaluminate(III)]-μ-chlorido-4:1'κ²Cl]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                85.524(5)
_cell_angle_beta                 72.769(5)
_cell_angle_gamma                86.926(5)
_cell_formula_units_Z            1
_cell_length_a                   8.7512(5)
_cell_length_b                   9.1357(6)
_cell_length_c                   11.2803(7)
_cell_measurement_reflns_used    24404
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      59.31
_cell_measurement_theta_min      4.47
_cell_volume                     858.30(9)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2009)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2009)
;
_computing_data_reduction
;
X-Area (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2018)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT 2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17750
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.168
_diffrn_reflns_theta_min         2.237
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  0.69720
_exptl_absorpt_correction_T_min  0.47551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       needle
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0163P)²+0.5546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                4326
_reflns_number_total             4585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm5510sup1.cif
_cod_data_source_block           I
_cod_database_code               2242993
_shelx_space_group_comment
;
The symmetry employed for this t refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.576
_shelx_estimated_absorpt_t_max   0.755
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Sn Sn1 0.52308(2) 0.16549(2) 0.60211(2) 0.02833(5) Uani d 1
Cl Cl1 0.29871(6) 0.01611(6) 0.55845(5) 0.03375(12) Uani d 1
Cl Cl2 0.52884(7) 0.36374(7) 0.37225(6) 0.03974(13) Uani d 1
Cl Cl3 0.85918(10) 0.32842(9) 0.47942(8) 0.05591(19) Uani d 1
Cl Cl4 0.80050(8) 0.64593(6) 0.30806(7) 0.04703(16) Uani d 1
Cl Cl5 0.90510(11) 0.32035(10) 0.15790(8) 0.0646(2) Uani d 1
Al Al1 0.78043(9) 0.41345(7) 0.32595(7) 0.03229(15) Uani d 1
C C1 0.6234(3) -0.0503(3) 0.7664(2) 0.0366(5) Uani d 1
H H1 0.671568 -0.133161 0.723925 0.044 Uiso calc 1
C C2 0.4588(3) -0.0430(3) 0.8189(2) 0.0335(5) Uani d 1
H H2 0.397040 -0.120733 0.811111 0.040 Uiso calc 1
C C3 0.3833(3) 0.0780(3) 0.8831(2) 0.0305(4) Uani d 1
C C4 0.4771(3) 0.1937(3) 0.8931(2) 0.0330(5) Uani d 1
C C5 0.6446(3) 0.1861(3) 0.8393(2) 0.0349(5) Uani d 1
C C6 0.7188(3) 0.0631(3) 0.7757(2) 0.0358(5) Uani d 1
C C7 0.2040(3) 0.0788(3) 0.9401(3) 0.0434(6) Uani d 1
H H71 0.155733 0.161604 0.903607 0.065 Uiso calc 1
H H72 0.178309 0.087089 1.029158 0.065 Uiso calc 1
H H73 0.162684 -0.011828 0.924343 0.065 Uiso calc 1
C C8 0.3978(4) 0.3254(3) 0.9619(3) 0.0501(7) Uani d 1
H H81 0.418526 0.412853 0.905839 0.075 Uiso calc 1
H H82 0.440483 0.336065 1.030844 0.075 Uiso calc 1
H H83 0.283293 0.311956 0.993471 0.075 Uiso calc 1
C C9 0.7448(4) 0.3112(4) 0.8510(3) 0.0588(8) Uani d 1
H H91 0.855725 0.292126 0.804884 0.088 Uiso calc 1
H H92 0.736307 0.319407 0.937973 0.088 Uiso calc 1
H H93 0.706411 0.402187 0.817729 0.088 Uiso calc 1
C C10 0.8978(3) 0.0490(4) 0.7171(3) 0.0501(7) Uani d 1
H H101 0.923939 -0.041956 0.675420 0.075 Uiso calc 1
H H102 0.951224 0.048501 0.781249 0.075 Uiso calc 1
H H103 0.933184 0.131365 0.657192 0.075 Uiso calc 1
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'
Sn Sn -0.6537 1.4246 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Cl1 Sn1 Cl1 . 2_656 79.753(18)
Cl1 Sn1 Cl2 . . 88.426(19)
Cl1 Sn1 Cl3 . . 145.46(2)
Cl1 Sn1 Cl4 . 2_666 73.398(18)
Cl1 Sn1 Cl2 2_656 . 84.476(19)
Cl1 Sn1 Cl3 2_656 . 74.86(2)
Cl1 Sn1 Cl4 2_656 2_666 147.90(2)
Cl2 Sn1 Cl3 . . 66.360(18)
Cl2 Sn1 Cl4 . 2_666 77.616(19)
Cl3 Sn1 Cl4 . 2_666 120.01(2)
Cl1 Sn1 C1 . . 98.59(6)
Cl1 Sn1 C2 . . 80.90(5)
Cl1 Sn1 C3 . . 89.06(4)
Cl1 Sn1 C4 . . 113.59(5)
Cl1 Sn1 C5 . . 133.54(5)
Cl1 Sn1 C6 . . 125.60(5)
Cl1 Sn1 C1 2_656 . 78.92(5)
Cl1 Sn1 C2 2_656 . 96.51(5)
Cl1 Sn1 C3 2_656 . 122.99(5)
Cl1 Sn1 C4 2_656 . 131.87(5)
Cl1 Sn1 C5 2_656 . 113.02(5)
Cl1 Sn1 C6 2_656 . 87.77(5)
Cl2 Sn1 C1 . . 160.46(5)
Cl2 Sn1 C2 . . 168.90(5)
Cl2 Sn1 C3 . . 151.42(5)
Cl2 Sn1 C4 . . 138.73(5)
Cl2 Sn1 C5 . . 135.45(5)
Cl2 Sn1 C6 . . 143.03(5)
Cl3 Sn1 C1 . . 99.07(6)
Cl3 Sn1 C2 . . 124.60(5)
Cl3 Sn1 C3 . . 124.44(4)
Cl3 Sn1 C4 . . 100.80(5)
Cl3 Sn1 C5 . . 78.78(5)
Cl3 Sn1 C6 . . 76.71(5)
Cl4 Sn1 C1 2_666 . 121.84(5)
Cl4 Sn1 C2 2_666 . 96.29(5)
Cl4 Sn1 C3 2_666 . 74.39(5)
Cl4 Sn1 C4 2_666 . 76.28(5)
Cl4 Sn1 C5 2_666 . 98.30(5)
Cl4 Sn1 C6 2_666 . 122.18(5)
Sn1 Cl1 Sn1 . 2_656 100.247(18)
Sn1 C1 H1 . . 110.9
Sn1 C2 H2 . . 111.8
Sn1 C3 C7 . . 119.14(16)
Sn1 C4 C8 . . 123.29(18)
Sn1 C5 C9 . . 122.01(19)
Sn1 C6 C10 . . 116.23(17)
Al1 Cl2 Sn1 . . 95.56(3)
Al1 Cl3 Sn1 . . 90.68(3)
Al1 Cl4 Sn1 . 2_666 116.50(3)
Cl5 Al1 Cl3 . . 113.35(5)
Cl5 Al1 Cl4 . . 110.64(5)
Cl3 Al1 Cl4 . . 108.81(5)
Cl5 Al1 Cl2 . . 109.07(5)
Cl3 Al1 Cl2 . . 106.38(4)
Cl4 Al1 Cl2 . . 108.40(4)
C2 C1 C6 . . 121.1(2)
C2 C1 H1 . . 119.4
C6 C1 H1 . . 119.4
C1 C2 C3 . . 121.0(2)
C1 C2 H2 . . 119.5
C3 C2 H2 . . 119.5
C2 C3 C4 . . 118.8(2)
C2 C3 C7 . . 118.7(2)
C4 C3 C7 . . 122.5(2)
C3 C4 C5 . . 120.1(2)
C3 C4 C8 . . 119.6(2)
C5 C4 C8 . . 120.4(2)
C6 C5 C4 . . 120.4(2)
C6 C5 C9 . . 119.9(2)
C4 C5 C9 . . 119.7(2)
C1 C6 C5 . . 118.6(2)
C1 C6 C10 . . 118.9(3)
C5 C6 C10 . . 122.5(3)
C3 C7 H71 . . 109.5
C3 C7 H72 . . 109.5
H71 C7 H72 . . 109.5
C3 C7 H73 . . 109.5
H71 C7 H73 . . 109.5
H72 C7 H73 . . 109.5
C4 C8 H81 . . 109.5
C4 C8 H82 . . 109.5
H81 C8 H82 . . 109.5
C4 C8 H83 . . 109.5
H81 C8 H83 . . 109.5
H82 C8 H83 . . 109.5
C5 C9 H91 . . 109.5
C5 C9 H92 . . 109.5
H91 C9 H92 . . 109.5
C5 C9 H93 . . 109.5
H91 C9 H93 . . 109.5
H92 C9 H93 . . 109.5
C6 C10 H101 . . 109.5
C6 C10 H102 . . 109.5
H101 C10 H102 . . 109.5
C6 C10 H103 . . 109.5
H101 C10 H103 . . 109.5
H102 C10 H103 . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Sn1 Cl1 . 2.6316(6)
Sn1 Cl1 2_656 2.6425(6)
Sn1 Cl2 . 3.0340(7)
Sn1 Cl3 . 3.2432(8)
Sn1 Cl4 2_666 3.1722(7)
Sn1 C1 . 2.881(2)
Sn1 C2 . 2.915(2)
Sn1 C3 . 3.097(2)
Sn1 C4 . 3.216(2)
Sn1 C5 . 3.181(2)
Sn1 C6 . 3.028(2)
Sn1 Al1 . 3.8983(8)
Sn1 Sn1 2_656 4.0476(4)
Al1 Cl2 . 2.1715(9)
Al1 Cl3 . 2.1249(11)
Al1 Cl4 . 2.1294(9)
Al1 Cl5 . 2.1058(10)
C1 C2 . 1.386(4)
C1 C6 . 1.393(4)
C1 H1 . 0.9400
C2 C3 . 1.394(3)
C2 H2 . 0.9400
C3 C4 . 1.405(3)
C3 C7 . 1.509(3)
C4 C5 . 1.411(3)
C4 C8 . 1.506(3)
C5 C6 . 1.404(4)
C5 C9 . 1.513(4)
C6 C10 . 1.512(3)
C7 H71 . 0.9700
C7 H72 . 0.9700
C7 H73 . 0.9700
C8 H81 . 0.9700
C8 H82 . 0.9700
C8 H83 . 0.9700
C9 H91 . 0.9700
C9 H92 . 0.9700
C9 H93 . 0.9700
C10 H101 . 0.9700
C10 H102 . 0.9700
C10 H103 . 0.9700
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C10 H103 Cl3 . 0.97 2.79 3.633(3) 146.3 yes
C7 H71 Cl4 2_666 0.97 2.80 3.622(3) 143.6 yes

_cod_database_fobs_code 2242993
