#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:44:50 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270349 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/91/7129100.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_7129100
loop_
_publ_author_name
'Ito, Shotaro'
'Ishii, Youichi'
'Ishimura, Kazuya'
'Kuwabara, Takuya'
_publ_section_title
;
 A new strategy for hyperconjugative antiaromatic compounds utilizing
 negative charges: a dibenzo[b,f]silepinyl dianion.
;
_journal_issue                   86
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11330
_journal_page_last               11333
_journal_paper_doi               10.1039/d1cc04434f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C26 H22 Si'
_chemical_formula_weight         362.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-29 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.546(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9514(18)
_cell_length_b                   19.204(4)
_cell_length_c                   11.397(2)
_cell_measurement_reflns_used    4158
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.3583
_cell_measurement_theta_min      2.5336
_cell_volume                     1937.4(7)
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_collection       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15666
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.450
_diffrn_reflns_theta_min         3.130
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8544
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_description       Prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.0900
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0450
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0646P)²+0.7174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3034
_reflns_number_total             4365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04434f2.cif
_cod_data_source_block           ydkr_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7129099--7129101.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129100
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
Si1 Si 0.38699(8) 0.67094(4) 0.52513(6) 0.0203(2) Uani 1 1 d . . . . .
C1 C 0.3135(3) 0.61431(12) 0.6379(2) 0.0206(5) Uani 1 1 d . . . . .
C2 C 0.3212(3) 0.63830(13) 0.7553(2) 0.0232(5) Uani 1 1 d . . . . .
C3 C 0.3831(3) 0.70948(14) 0.7889(2) 0.0280(6) Uani 1 1 d . . . . .
H3 H 0.473637 0.716748 0.753099 0.034 Uiso 1 1 calc R U . . .
H3A H 0.411818 0.711406 0.874353 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2725(3) 0.76808(14) 0.7508(2) 0.0303(6) Uani 1 1 d . . . . .
H4 H 0.173638 0.752797 0.765388 0.036 Uiso 1 1 calc R U . . .
H4A H 0.300853 0.807277 0.803098 0.036 Uiso 1 1 calc R U . . .
C5 C 0.2554(3) 0.79491(13) 0.6247(2) 0.0222(5) Uani 1 1 d . . . . .
C6 C 0.3076(3) 0.76151(13) 0.5275(2) 0.0211(5) Uani 1 1 d . . . . .
C7 C 0.2476(3) 0.54903(13) 0.6082(2) 0.0256(6) Uani 1 1 d . . . . .
H7 H 0.243291 0.532394 0.531180 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1886(3) 0.50891(14) 0.6918(2) 0.0301(6) Uani 1 1 d . . . . .
H8 H 0.144951 0.465888 0.670744 0.036 Uiso 1 1 calc R U . . .
C9 C 0.1954(3) 0.53347(14) 0.8064(2) 0.0315(6) Uani 1 1 d . . . . .
H9 H 0.154898 0.507156 0.862479 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2623(3) 0.59705(14) 0.8381(2) 0.0298(6) Uani 1 1 d . . . . .
H10 H 0.268035 0.612516 0.915981 0.036 Uiso 1 1 calc R U . . .
C11 C 0.1860(3) 0.86029(14) 0.6055(2) 0.0272(6) Uani 1 1 d . . . . .
H11 H 0.147355 0.881558 0.667863 0.033 Uiso 1 1 calc R U . . .
C12 C 0.1728(3) 0.89406(14) 0.4983(2) 0.0309(6) Uani 1 1 d . . . . .
H12 H 0.125022 0.937146 0.488873 0.037 Uiso 1 1 calc R U . . .
C13 C 0.2307(3) 0.86389(15) 0.4039(2) 0.0334(7) Uani 1 1 d . . . . .
H13 H 0.226439 0.887094 0.331843 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2953(3) 0.79797(14) 0.4200(2) 0.0279(6) Uani 1 1 d . . . . .
H14 H 0.331911 0.777137 0.356297 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5981(3) 0.67260(13) 0.5548(2) 0.0219(5) Uani 1 1 d . . . . .
C16 C 0.6797(3) 0.60992(15) 0.5745(2) 0.0310(6) Uani 1 1 d . . . . .
H16 H 0.627682 0.567919 0.572688 0.037 Uiso 1 1 calc R U . . .
C17 C 0.8363(3) 0.60981(17) 0.5967(3) 0.0399(7) Uani 1 1 d . . . . .
H17 H 0.888299 0.567789 0.606773 0.048 Uiso 1 1 calc R U . . .
C18 C 0.9154(3) 0.67178(18) 0.6039(2) 0.0395(8) Uani 1 1 d . . . . .
H18 H 1.020411 0.671566 0.619282 0.047 Uiso 1 1 calc R U . . .
C19 C 0.8375(3) 0.73442(17) 0.5880(2) 0.0345(7) Uani 1 1 d . . . . .
H19 H 0.890335 0.776277 0.594530 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6810(3) 0.73473(15) 0.5623(2) 0.0273(6) Uani 1 1 d . . . . .
H20 H 0.630192 0.776960 0.549944 0.033 Uiso 1 1 calc R U . . .
C21 C 0.3213(3) 0.63026(13) 0.3764(2) 0.0216(5) Uani 1 1 d . . . . .
C22 C 0.1712(3) 0.63678(13) 0.3217(2) 0.0263(6) Uani 1 1 d . . . . .
H22 H 0.106130 0.665380 0.356277 0.032 Uiso 1 1 calc R U . . .
C23 C 0.1169(3) 0.60206(14) 0.2180(2) 0.0299(6) Uani 1 1 d . . . . .
H23 H 0.016939 0.607885 0.183274 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2117(3) 0.55845(15) 0.1657(2) 0.0316(6) Uani 1 1 d . . . . .
H24 H 0.175351 0.534843 0.096074 0.038 Uiso 1 1 calc R U . . .
C25 C 0.3612(3) 0.55024(15) 0.2180(2) 0.0326(7) Uani 1 1 d . . . . .
H25 H 0.424948 0.520796 0.183737 0.039 Uiso 1 1 calc R U . . .
C26 C 0.4150(3) 0.58599(14) 0.3213(2) 0.0279(6) Uani 1 1 d . . . . .
H26 H 0.515458 0.580558 0.355044 0.033 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'
Si Si 0.0817 0.0704 '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 Si1 C1 109.51(11) . . ?
C15 Si1 C21 110.00(11) . . ?
C1 Si1 C21 106.41(11) . . ?
C15 Si1 C6 110.82(11) . . ?
C1 Si1 C6 110.79(11) . . ?
C21 Si1 C6 109.22(11) . . ?
C7 C1 C2 118.7(2) . . ?
C7 C1 Si1 122.01(18) . . ?
C2 C1 Si1 119.29(18) . . ?
C10 C2 C1 119.2(2) . . ?
C10 C2 C3 120.4(2) . . ?
C1 C2 C3 120.3(2) . . ?
C2 C3 C4 113.6(2) . . ?
C5 C4 C3 119.6(2) . . ?
C11 C5 C6 118.2(2) . . ?
C11 C5 C4 115.6(2) . . ?
C6 C5 C4 126.1(2) . . ?
C14 C6 C5 117.7(2) . . ?
C14 C6 Si1 115.50(18) . . ?
C5 C6 Si1 126.78(18) . . ?
C8 C7 C1 121.3(2) . . ?
C9 C8 C7 119.4(3) . . ?
C8 C9 C10 120.3(2) . . ?
C9 C10 C2 121.1(2) . . ?
C12 C11 C5 122.6(2) . . ?
C11 C12 C13 120.0(3) . . ?
C12 C13 C14 118.2(2) . . ?
C13 C14 C6 123.1(2) . . ?
C20 C15 C16 117.4(2) . . ?
C20 C15 Si1 122.5(2) . . ?
C16 C15 Si1 120.0(2) . . ?
C17 C16 C15 121.1(3) . . ?
C18 C17 C16 120.3(3) . . ?
C17 C18 C19 119.7(3) . . ?
C20 C19 C18 120.2(3) . . ?
C19 C20 C15 121.2(3) . . ?
C22 C21 C26 116.9(2) . . ?
C22 C21 Si1 120.99(18) . . ?
C26 C21 Si1 121.79(19) . . ?
C23 C22 C21 122.0(2) . . ?
C22 C23 C24 119.9(2) . . ?
C23 C24 C25 119.7(2) . . ?
C26 C25 C24 119.9(3) . . ?
C25 C26 C21 121.6(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
Si1 C15 1.870(3) . ?
Si1 C1 1.875(2) . ?
Si1 C21 1.880(2) . ?
Si1 C6 1.880(3) . ?
C1 C7 1.405(3) . ?
C1 C2 1.408(3) . ?
C2 C10 1.394(3) . ?
C2 C3 1.503(3) . ?
C3 C4 1.519(4) . ?
C4 C5 1.514(3) . ?
C5 C11 1.404(3) . ?
C5 C6 1.418(3) . ?
C6 C14 1.401(3) . ?
C7 C8 1.388(3) . ?
C8 C9 1.382(4) . ?
C9 C10 1.384(4) . ?
C11 C12 1.373(4) . ?
C12 C13 1.388(4) . ?
C13 C14 1.393(4) . ?
C15 C20 1.401(3) . ?
C15 C16 1.409(4) . ?
C16 C17 1.387(4) . ?
C17 C18 1.381(4) . ?
C18 C19 1.389(4) . ?
C19 C20 1.388(4) . ?
C21 C22 1.400(3) . ?
C21 C26 1.405(3) . ?
C22 C23 1.381(3) . ?
C23 C24 1.388(4) . ?
C24 C25 1.391(4) . ?
C25 C26 1.386(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 Si1 C1 C7 -108.9(2) . . . . ?
C21 Si1 C1 C7 10.0(2) . . . . ?
C6 Si1 C1 C7 128.6(2) . . . . ?
C15 Si1 C1 C2 72.6(2) . . . . ?
C21 Si1 C1 C2 -168.56(19) . . . . ?
C6 Si1 C1 C2 -50.0(2) . . . . ?
C7 C1 C2 C10 -0.5(4) . . . . ?
Si1 C1 C2 C10 178.02(19) . . . . ?
C7 C1 C2 C3 -176.6(2) . . . . ?
Si1 C1 C2 C3 2.0(3) . . . . ?
C10 C2 C3 C4 -98.4(3) . . . . ?
C1 C2 C3 C4 77.6(3) . . . . ?
C2 C3 C4 C5 -81.9(3) . . . . ?
C3 C4 C5 C11 -162.7(2) . . . . ?
C3 C4 C5 C6 14.8(4) . . . . ?
C11 C5 C6 C14 4.0(3) . . . . ?
C4 C5 C6 C14 -173.4(2) . . . . ?
C11 C5 C6 Si1 -173.69(19) . . . . ?
C4 C5 C6 Si1 8.9(4) . . . . ?
C15 Si1 C6 C14 86.1(2) . . . . ?
C1 Si1 C6 C14 -152.11(19) . . . . ?
C21 Si1 C6 C14 -35.2(2) . . . . ?
C15 Si1 C6 C5 -96.1(2) . . . . ?
C1 Si1 C6 C5 25.6(2) . . . . ?
C21 Si1 C6 C5 142.5(2) . . . . ?
C2 C1 C7 C8 1.0(4) . . . . ?
Si1 C1 C7 C8 -177.55(19) . . . . ?
C1 C7 C8 C9 -0.3(4) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C8 C9 C10 C2 1.3(4) . . . . ?
C1 C2 C10 C9 -0.6(4) . . . . ?
C3 C2 C10 C9 175.5(2) . . . . ?
C6 C5 C11 C12 -2.9(4) . . . . ?
C4 C5 C11 C12 174.8(2) . . . . ?
C5 C11 C12 C13 -0.6(4) . . . . ?
C11 C12 C13 C14 2.8(4) . . . . ?
C12 C13 C14 C6 -1.6(4) . . . . ?
C5 C6 C14 C13 -1.9(4) . . . . ?
Si1 C6 C14 C13 176.1(2) . . . . ?
C1 Si1 C15 C20 -129.8(2) . . . . ?
C21 Si1 C15 C20 113.6(2) . . . . ?
C6 Si1 C15 C20 -7.3(2) . . . . ?
C1 Si1 C15 C16 48.0(2) . . . . ?
C21 Si1 C15 C16 -68.6(2) . . . . ?
C6 Si1 C15 C16 170.53(19) . . . . ?
C20 C15 C16 C17 -2.1(4) . . . . ?
Si1 C15 C16 C17 180.0(2) . . . . ?
C15 C16 C17 C18 2.2(4) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C17 C18 C19 C20 -1.5(4) . . . . ?
C18 C19 C20 C15 1.6(4) . . . . ?
C16 C15 C20 C19 0.2(4) . . . . ?
Si1 C15 C20 C19 178.04(18) . . . . ?
C15 Si1 C21 C22 -165.5(2) . . . . ?
C1 Si1 C21 C22 75.9(2) . . . . ?
C6 Si1 C21 C22 -43.7(2) . . . . ?
C15 Si1 C21 C26 21.5(2) . . . . ?
C1 Si1 C21 C26 -97.0(2) . . . . ?
C6 Si1 C21 C26 143.4(2) . . . . ?
C26 C21 C22 C23 -0.5(4) . . . . ?
Si1 C21 C22 C23 -173.8(2) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C24 C25 C26 C21 0.8(4) . . . . ?
C22 C21 C26 C25 -0.2(4) . . . . ?
Si1 C21 C26 C25 173.0(2) . . . . ?
