#------------------------------------------------------------------------------
#$Date: 2021-12-09 00:57:24 +0200 (Thu, 09 Dec 2021) $
#$Revision: 271273 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129359.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_7129359
loop_
_publ_author_name
'Sarcevic, Julijan'
'Heitkemper, Tobias'
'Sindlinger, Christian P.'
_publ_section_title
;
 Borole-based half-sandwich complexes of germanium and tin
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06227A
_journal_year                    2021
_chemical_formula_sum            'C26 H36 B Cl Si2'
_chemical_formula_weight         450.99
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
FinalCif V86 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2021-11-02 deposited with the CCDC.	2021-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                111.740(2)
_cell_angle_beta                 94.288(2)
_cell_angle_gamma                96.866(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2086(10)
_cell_length_b                   11.0462(12)
_cell_length_c                   14.4968(16)
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.8925
_cell_measurement_theta_min      2.2465
_cell_volume                     1348.5(3)
_computing_cell_refinement       'SAINT V8.30C'
_computing_data_collection       "'Bruker Apex II'"
_computing_data_reduction        'SAINT V8.30C'
_computing_molecular_graphics    'ORTEP (L. J. Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            54731
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.947
_diffrn_reflns_theta_min         1.525
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.646
_exptl_crystal_size_mid          0.495
_exptl_crystal_size_min          0.444
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         7795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0493P)²+0.4504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6998
_reflns_number_total             7795
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06227a2.cif
_cod_data_source_block           JS056
_cod_database_code               7129359
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl 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   0.860
_shelx_estimated_absorpt_t_max   0.900
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.54116(3) 1.04470(2) 0.13877(2) 0.02102(6) Uani 1 1 d . . . . .
Si1 Si 0.22363(3) 0.75091(3) 0.04686(2) 0.01746(7) Uani 1 1 d . . . . .
C1 C 0.39132(11) 0.79366(9) 0.14179(7) 0.01676(17) Uani 1 1 d . . . . .
B1 B 0.52183(12) 0.91373(10) 0.18031(8) 0.01652(19) Uani 1 1 d . . . . .
C2 C 0.42146(10) 0.72690(9) 0.20131(7) 0.01592(17) Uani 1 1 d . . . . .
Si2 Si 0.81195(3) 1.00301(3) 0.33136(2) 0.01927(7) Uani 1 1 d . . . . .
C3 C 0.55974(11) 0.79442(9) 0.27787(7) 0.01616(17) Uani 1 1 d . . . . .
C4 C 0.62901(11) 0.90283(9) 0.26595(7) 0.01720(17) Uani 1 1 d . . . . .
C7 C 0.26861(11) 0.36378(9) 0.10876(8) 0.01975(19) Uani 1 1 d . . . . .
C6 C 0.34518(11) 0.48449(9) 0.11577(7) 0.01812(18) Uani 1 1 d . . . . .
H6 H 0.403331 0.487388 0.064971 0.022 Uiso 1 1 calc R U . . .
C5 C 0.33740(11) 0.60104(9) 0.19651(7) 0.01679(17) Uani 1 1 d . . . . .
C9 C 0.16896(11) 0.47839(10) 0.26316(8) 0.02120(19) Uani 1 1 d . . . . .
C8 C 0.17998(12) 0.36299(10) 0.18271(8) 0.0223(2) Uani 1 1 d . . . . .
H8 H 0.125822 0.281699 0.178048 0.027 Uiso 1 1 calc R U . . .
C12 C 0.61916(11) 0.61160(10) 0.33112(8) 0.01963(18) Uani 1 1 d . . . . .
H12 H 0.609347 0.553916 0.262701 0.024 Uiso 1 1 calc R U . . .
C11 C 0.59962(10) 0.74353(9) 0.35612(7) 0.01671(17) Uani 1 1 d . . . . .
C10 C 0.25125(11) 0.59716(10) 0.27079(8) 0.01969(18) Uani 1 1 d . . . . .
H10 H 0.248524 0.675826 0.326933 0.024 Uiso 1 1 calc R U . . .
C15 C 0.64730(11) 0.78194(11) 0.53260(8) 0.0225(2) Uani 1 1 d . . . . .
C14 C 0.66651(12) 0.65049(12) 0.50582(9) 0.0255(2) Uani 1 1 d . . . . .
H14 H 0.689441 0.618801 0.556934 0.031 Uiso 1 1 calc R U . . .
C13 C 0.65285(12) 0.56430(11) 0.40566(9) 0.0235(2) Uani 1 1 d . . . . .
C18 C 0.06628(14) 0.47732(12) 0.33950(9) 0.0304(2) Uani 1 1 d . . . . .
H18A H -0.023310 0.510644 0.325489 0.046 Uiso 1 1 calc R U . . .
H18B H 0.115539 0.533756 0.406729 0.046 Uiso 1 1 calc R U . . .
H18C H 0.040017 0.386862 0.335805 0.046 Uiso 1 1 calc R U . . .
C19 C 0.67021(15) 0.42140(12) 0.37854(11) 0.0337(3) Uani 1 1 d . . . . .
H19A H 0.653593 0.375178 0.305562 0.051 Uiso 1 1 calc R U . . .
H19B H 0.598154 0.379890 0.408685 0.051 Uiso 1 1 calc R U . . .
H19C H 0.770132 0.416414 0.403791 0.051 Uiso 1 1 calc R U . . .
C20 C 0.65928(14) 0.87328(14) 0.64114(8) 0.0321(3) Uani 1 1 d . . . . .
H20A H 0.738200 0.948017 0.655318 0.048 Uiso 1 1 calc R U . . .
H20B H 0.681855 0.825231 0.683913 0.048 Uiso 1 1 calc R U . . .
H20C H 0.565573 0.905920 0.654664 0.048 Uiso 1 1 calc R U . . .
C21 C 0.90191(14) 1.07160(14) 0.24551(10) 0.0346(3) Uani 1 1 d . . . . .
H21A H 0.906023 0.999560 0.181546 0.052 Uiso 1 1 calc R U . . .
H21B H 1.002199 1.116108 0.276175 0.052 Uiso 1 1 calc R U . . .
H21C H 0.844539 1.135016 0.233913 0.052 Uiso 1 1 calc R U . . .
C22 C 0.79031(14) 1.14529(11) 0.44775(9) 0.0286(2) Uani 1 1 d . . . . .
H22A H 0.713416 1.191678 0.432466 0.043 Uiso 1 1 calc R U . . .
H22B H 0.883883 1.206222 0.472490 0.043 Uiso 1 1 calc R U . . .
H22C H 0.762328 1.112326 0.499105 0.043 Uiso 1 1 calc R U . . .
C23 C 0.93662(12) 0.89785(11) 0.36297(9) 0.0254(2) Uani 1 1 d . . . . .
H23A H 0.936332 0.817432 0.303748 0.038 Uiso 1 1 calc R U . . .
H23B H 0.901593 0.874073 0.417152 0.038 Uiso 1 1 calc R U . . .
H23C H 1.037127 0.947062 0.384548 0.038 Uiso 1 1 calc R U . . .
C24 C 0.17794(13) 0.90523(11) 0.03443(9) 0.0263(2) Uani 1 1 d . . . . .
H24A H 0.257180 0.941925 0.006231 0.039 Uiso 1 1 calc R U . . .
H24B H 0.167637 0.969892 0.100538 0.039 Uiso 1 1 calc R U . . .
H24C H 0.085084 0.884683 -0.009999 0.039 Uiso 1 1 calc R U . . .
C25 C 0.25994(14) 0.63527(13) -0.07826(8) 0.0292(2) Uani 1 1 d . . . . .
H25A H 0.174165 0.618682 -0.128038 0.044 Uiso 1 1 calc R U . . .
H25B H 0.277859 0.551751 -0.073895 0.044 Uiso 1 1 calc R U . . .
H25C H 0.346774 0.674879 -0.098286 0.044 Uiso 1 1 calc R U . . .
C26 C 0.05926(12) 0.67600(12) 0.08658(9) 0.0258(2) Uani 1 1 d . . . . .
H26A H -0.027533 0.660286 0.037797 0.039 Uiso 1 1 calc R U . . .
H26B H 0.042034 0.736359 0.152571 0.039 Uiso 1 1 calc R U . . .
H26C H 0.077073 0.592068 0.090202 0.039 Uiso 1 1 calc R U . . .
C17 C 0.28349(13) 0.23819(10) 0.02320(9) 0.0272(2) Uani 1 1 d . . . . .
H17A H 0.192813 0.174397 0.008415 0.041 Uiso 1 1 calc R U . . .
H17B H 0.367054 0.201025 0.041836 0.041 Uiso 1 1 calc R U . . .
H17C H 0.300249 0.257618 -0.036207 0.041 Uiso 1 1 calc R U . . .
C16 C 0.61311(11) 0.82711(10) 0.45686(7) 0.01925(18) Uani 1 1 d . . . . .
H16 H 0.598770 0.916226 0.474141 0.023 Uiso 1 1 calc R U . . .
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'
B B 0.0013 0.0007 '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'
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
C26 Si1 C24 107.16(5) . . ?
C26 Si1 C25 109.96(6) . . ?
C24 Si1 C25 108.56(6) . . ?
C26 Si1 C1 111.51(5) . . ?
C24 Si1 C1 109.22(5) . . ?
C25 Si1 C1 110.33(5) . . ?
C2 C1 B1 102.42(8) . . ?
C2 C1 Si1 125.55(7) . . ?
B1 C1 Si1 131.86(7) . . ?
C1 B1 C4 109.82(8) . . ?
C1 B1 Cl1 125.38(8) . . ?
C4 B1 Cl1 124.74(8) . . ?
C1 C2 C5 126.68(9) . . ?
C1 C2 C3 112.77(8) . . ?
C5 C2 C3 120.54(8) . . ?
C4 Si2 C23 110.82(5) . . ?
C4 Si2 C21 108.87(5) . . ?
C23 Si2 C21 107.81(6) . . ?
C4 Si2 C22 111.25(5) . . ?
C23 Si2 C22 110.02(5) . . ?
C21 Si2 C22 107.96(6) . . ?
C4 C3 C11 127.61(9) . . ?
C4 C3 C2 112.27(8) . . ?
C11 C3 C2 120.04(8) . . ?
C3 C4 B1 102.53(8) . . ?
C3 C4 Si2 127.07(8) . . ?
B1 C4 Si2 130.29(7) . . ?
C6 C7 C8 118.37(9) . . ?
C6 C7 C17 120.04(10) . . ?
C8 C7 C17 121.59(9) . . ?
C7 C6 C5 120.86(9) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C10 C5 C6 119.67(9) . . ?
C10 C5 C2 121.30(9) . . ?
C6 C5 C2 119.03(9) . . ?
C8 C9 C10 118.90(9) . . ?
C8 C9 C18 121.14(10) . . ?
C10 C9 C18 119.93(10) . . ?
C9 C8 C7 121.70(9) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C13 C12 C11 120.67(10) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C16 C11 C12 119.18(9) . . ?
C16 C11 C3 119.44(9) . . ?
C12 C11 C3 121.34(9) . . ?
C5 C10 C9 120.42(9) . . ?
C5 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C14 C15 C16 118.65(10) . . ?
C14 C15 C20 121.04(10) . . ?
C16 C15 C20 120.29(10) . . ?
C15 C14 C13 121.58(10) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C12 C13 C14 118.85(10) . . ?
C12 C13 C19 120.53(11) . . ?
C14 C13 C19 120.60(10) . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 C11 121.07(9) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
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
Cl1 B1 1.7570(11) . ?
Si1 C26 1.8684(11) . ?
Si1 C24 1.8717(11) . ?
Si1 C25 1.8734(11) . ?
Si1 C1 1.8783(10) . ?
C1 C2 1.3600(13) . ?
C1 B1 1.5765(14) . ?
B1 C4 1.5767(14) . ?
C2 C5 1.4833(13) . ?
C2 C3 1.5356(13) . ?
Si2 C4 1.8708(10) . ?
Si2 C23 1.8740(11) . ?
Si2 C21 1.8741(13) . ?
Si2 C22 1.8755(12) . ?
C3 C4 1.3630(13) . ?
C3 C11 1.4822(13) . ?
C7 C6 1.3963(13) . ?
C7 C8 1.3970(15) . ?
C7 C17 1.5092(14) . ?
C6 C5 1.3967(13) . ?
C6 H6 0.9500 . ?
C5 C10 1.3944(14) . ?
C9 C8 1.3938(15) . ?
C9 C10 1.3965(14) . ?
C9 C18 1.5108(15) . ?
C8 H8 0.9500 . ?
C12 C13 1.3942(14) . ?
C12 C11 1.4031(13) . ?
C12 H12 0.9500 . ?
C11 C16 1.3956(14) . ?
C10 H10 0.9500 . ?
C15 C14 1.3944(16) . ?
C15 C16 1.3948(14) . ?
C15 C20 1.5090(16) . ?
C14 C13 1.3966(16) . ?
C14 H14 0.9500 . ?
C13 C19 1.5107(16) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16 0.9500 . ?
