#------------------------------------------------------------------------------
#$Date: 2020-07-06 04:56:57 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126545.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_7126545
loop_
_publ_author_name
'Tani, Yosuke'
'Komura, Mao'
'Ogawa, Takuji'
_publ_section_title
;
 Mechanoresponsive turn-on phosphorescence by a desymmetrization approach.
;
_journal_issue                   50
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6810
_journal_page_last               6813
_journal_paper_doi               10.1039/d0cc01949f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C28 H44 Br2 O2 S2 Si2'
_chemical_formula_weight         692.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-02-26 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.195(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2294(16)
_cell_length_b                   9.6130(12)
_cell_length_c                   28.292(4)
_cell_measurement_reflns_used    3533
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.014
_cell_volume                     3320.9(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            12383
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         3.014
_exptl_absorpt_coefficient_mu    2.662
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8153
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.550
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0516
_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)+(0.0468P)²+16.8914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2663
_reflns_number_total             3776
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01949f2.cif
_cod_data_source_block           mk251c
_cod_depositor_comments
'Adding full bibliography for 7126544--7126553.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7126545
_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   0.618
_shelx_estimated_absorpt_t_max   0.857
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
O1 O 0.5502(3) 0.2726(4) 0.19995(14) 0.0789(13) Uani 1 1 d . . . . .
C1 C 0.4883(3) 0.2067(4) 0.22279(14) 0.0388(10) Uani 1 1 d . . . . .
C2 C 0.3842(3) 0.1515(4) 0.20285(13) 0.0305(8) Uani 1 1 d . . . . .
C3 C 0.3153(3) 0.0542(4) 0.21893(13) 0.0370(9) Uani 1 1 d . . . . .
C4 C 0.2211(3) 0.0326(5) 0.18935(14) 0.0424(10) Uani 1 1 d . . . . .
H1 H 0.166428 -0.032156 0.196047 0.051 Uiso 1 1 calc R U . . .
C5 C 0.2162(3) 0.1148(4) 0.14970(13) 0.0301(8) Uani 1 1 d . . . . .
S1 S 0.33191(7) 0.21494(11) 0.14922(3) 0.0358(2) Uani 1 1 d . . . . .
Br1 Br 0.34266(5) -0.05304(7) 0.27381(2) 0.0798(3) Uani 1 1 d . . . . .
Si1 Si 0.10498(8) 0.11524(11) 0.10054(3) 0.0277(2) Uani 1 1 d . . . . .
C6 C 0.1110(3) 0.2856(4) 0.06776(14) 0.0380(9) Uani 1 1 d . . . . .
H2 H 0.188913 0.300436 0.061316 0.046 Uiso 1 1 calc R U . . .
C7 C 0.1366(3) -0.0316(4) 0.05884(13) 0.0366(9) Uani 1 1 d . . . . .
H3 H 0.079090 -0.030066 0.032806 0.044 Uiso 1 1 calc R U . . .
C8 C -0.0275(3) 0.0770(4) 0.12897(14) 0.0375(9) Uani 1 1 d . . . . .
H4 H -0.017803 -0.016628 0.143155 0.045 Uiso 1 1 calc R U . . .
C9 C 0.0759(5) 0.4125(5) 0.09515(19) 0.0606(14) Uani 1 1 d . . . . .
H5 H 0.087033 0.495645 0.076606 0.091 Uiso 1 1 calc R U . . .
H6 H 0.119186 0.418498 0.124866 0.091 Uiso 1 1 calc R U . . .
H7 H -0.001006 0.404309 0.101462 0.091 Uiso 1 1 calc R U . . .
C10 C 0.0475(4) 0.2816(5) 0.01905(15) 0.0504(12) Uani 1 1 d . . . . .
H8 H -0.028424 0.257861 0.023269 0.076 Uiso 1 1 calc R U . . .
H9 H 0.079810 0.212314 -0.000827 0.076 Uiso 1 1 calc R U . . .
H10 H 0.051212 0.372183 0.004105 0.076 Uiso 1 1 calc R U . . .
C11 C 0.2466(4) -0.0106(6) 0.03624(18) 0.0578(13) Uani 1 1 d . . . . .
H11 H 0.305407 -0.011686 0.060716 0.087 Uiso 1 1 calc R U . . .
H12 H 0.246257 0.078054 0.019880 0.087 Uiso 1 1 calc R U . . .
H13 H 0.257717 -0.085027 0.013850 0.087 Uiso 1 1 calc R U . . .
C12 C 0.1322(4) -0.1748(5) 0.08197(18) 0.0564(13) Uani 1 1 d . . . . .
H14 H 0.147798 -0.245792 0.058924 0.085 Uiso 1 1 calc R U . . .
H15 H 0.059804 -0.190103 0.093332 0.085 Uiso 1 1 calc R U . . .
H16 H 0.186255 -0.179555 0.108354 0.085 Uiso 1 1 calc R U . . .
C13 C -0.1248(3) 0.0634(6) 0.09293(19) 0.0563(13) Uani 1 1 d . . . . .
H17 H -0.189444 0.036643 0.109073 0.084 Uiso 1 1 calc R U . . .
H18 H -0.108847 -0.006913 0.069715 0.084 Uiso 1 1 calc R U . . .
H19 H -0.137702 0.151949 0.077138 0.084 Uiso 1 1 calc R U . . .
C14 C -0.0571(4) 0.1720(7) 0.1699(2) 0.0735(17) Uani 1 1 d . . . . .
H20 H -0.070896 0.265387 0.157980 0.110 Uiso 1 1 calc R U . . .
H21 H 0.003204 0.174032 0.193652 0.110 Uiso 1 1 calc R U . . .
H22 H -0.122186 0.136785 0.183859 0.110 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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O1 C1 C2 123.0(4) . . ?
O1 C1 C1 116.6(4) . 2_655 ?
C2 C1 C1 119.4(4) . 2_655 ?
C3 C2 C1 131.7(3) . . ?
C3 C2 S1 109.4(2) . . ?
C1 C2 S1 118.9(3) . . ?
C2 C3 C4 114.1(3) . . ?
C2 C3 Br1 124.8(3) . . ?
C4 C3 Br1 121.0(3) . . ?
C5 C4 C3 113.6(3) . . ?
C5 C4 H1 123.2 . . ?
C3 C4 H1 123.2 . . ?
C4 C5 S1 109.4(3) . . ?
C4 C5 Si1 126.9(3) . . ?
S1 C5 Si1 123.6(2) . . ?
C5 S1 C2 93.46(17) . . ?
C8 Si1 C6 115.95(19) . . ?
C8 Si1 C5 106.61(17) . . ?
C6 Si1 C5 108.51(16) . . ?
C8 Si1 C7 109.34(18) . . ?
C6 Si1 C7 109.03(19) . . ?
C5 Si1 C7 107.04(17) . . ?
C9 C6 C10 109.4(4) . . ?
C9 C6 Si1 115.2(3) . . ?
C10 C6 Si1 112.7(3) . . ?
C9 C6 H2 106.3 . . ?
C10 C6 H2 106.3 . . ?
Si1 C6 H2 106.3 . . ?
C12 C7 C11 110.5(4) . . ?
C12 C7 Si1 113.1(3) . . ?
C11 C7 Si1 112.1(3) . . ?
C12 C7 H3 106.9 . . ?
C11 C7 H3 106.9 . . ?
Si1 C7 H3 106.9 . . ?
C13 C8 C14 110.3(4) . . ?
C13 C8 Si1 112.8(3) . . ?
C14 C8 Si1 116.8(3) . . ?
C13 C8 H4 105.3 . . ?
C14 C8 H4 105.3 . . ?
Si1 C8 H4 105.3 . . ?
C6 C9 H5 109.5 . . ?
C6 C9 H6 109.5 . . ?
H5 C9 H6 109.5 . . ?
C6 C9 H7 109.5 . . ?
H5 C9 H7 109.5 . . ?
H6 C9 H7 109.5 . . ?
C6 C10 H8 109.5 . . ?
C6 C10 H9 109.5 . . ?
H8 C10 H9 109.5 . . ?
C6 C10 H10 109.5 . . ?
H8 C10 H10 109.5 . . ?
H9 C10 H10 109.5 . . ?
C7 C11 H11 109.5 . . ?
C7 C11 H12 109.5 . . ?
H11 C11 H12 109.5 . . ?
C7 C11 H13 109.5 . . ?
H11 C11 H13 109.5 . . ?
H12 C11 H13 109.5 . . ?
C7 C12 H14 109.5 . . ?
C7 C12 H15 109.5 . . ?
H14 C12 H15 109.5 . . ?
C7 C12 H16 109.5 . . ?
H14 C12 H16 109.5 . . ?
H15 C12 H16 109.5 . . ?
C8 C13 H17 109.5 . . ?
C8 C13 H18 109.5 . . ?
H17 C13 H18 109.5 . . ?
C8 C13 H19 109.5 . . ?
H17 C13 H19 109.5 . . ?
H18 C13 H19 109.5 . . ?
C8 C14 H20 109.5 . . ?
C8 C14 H21 109.5 . . ?
H20 C14 H21 109.5 . . ?
C8 C14 H22 109.5 . . ?
H20 C14 H22 109.5 . . ?
H21 C14 H22 109.5 . . ?
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
O1 C1 1.203(5) . ?
C1 C2 1.463(5) . ?
C1 C1 1.550(8) 2_655 ?
C2 C3 1.355(5) . ?
C2 S1 1.725(3) . ?
C3 C4 1.401(5) . ?
C3 Br1 1.878(3) . ?
C4 C5 1.371(5) . ?
C4 H1 0.9400 . ?
C5 S1 1.712(3) . ?
C5 Si1 1.890(3) . ?
Si1 C8 1.885(4) . ?
Si1 C6 1.885(4) . ?
Si1 C7 1.893(4) . ?
C6 C9 1.520(7) . ?
C6 C10 1.544(5) . ?
C6 H2 0.9900 . ?
C7 C12 1.527(6) . ?
C7 C11 1.534(6) . ?
C7 H3 0.9900 . ?
C8 C13 1.528(5) . ?
C8 C14 1.533(7) . ?
C8 H4 0.9900 . ?
C9 H5 0.9700 . ?
C9 H6 0.9700 . ?
C9 H7 0.9700 . ?
C10 H8 0.9700 . ?
C10 H9 0.9700 . ?
C10 H10 0.9700 . ?
C11 H11 0.9700 . ?
C11 H12 0.9700 . ?
C11 H13 0.9700 . ?
C12 H14 0.9700 . ?
C12 H15 0.9700 . ?
C12 H16 0.9700 . ?
C13 H17 0.9700 . ?
C13 H18 0.9700 . ?
C13 H19 0.9700 . ?
C14 H20 0.9700 . ?
C14 H21 0.9700 . ?
C14 H22 0.9700 . ?
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
O1 C1 C2 C3 164.7(5) . . . . ?
C1 C1 C2 C3 -27.6(6) 2_655 . . . ?
O1 C1 C2 S1 -15.5(6) . . . . ?
C1 C1 C2 S1 152.3(2) 2_655 . . . ?
C1 C2 C3 C4 178.7(4) . . . . ?
S1 C2 C3 C4 -1.2(5) . . . . ?
C1 C2 C3 Br1 -4.8(7) . . . . ?
S1 C2 C3 Br1 175.4(2) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
Br1 C3 C4 C5 -177.0(3) . . . . ?
C3 C4 C5 S1 1.7(5) . . . . ?
C3 C4 C5 Si1 178.7(3) . . . . ?
C4 C5 S1 C2 -2.0(3) . . . . ?
Si1 C5 S1 C2 -179.1(3) . . . . ?
C3 C2 S1 C5 1.8(3) . . . . ?
C1 C2 S1 C5 -178.0(3) . . . . ?
C4 C5 Si1 C8 34.2(4) . . . . ?
S1 C5 Si1 C8 -149.2(3) . . . . ?
C4 C5 Si1 C6 159.8(4) . . . . ?
S1 C5 Si1 C6 -23.6(3) . . . . ?
C4 C5 Si1 C7 -82.7(4) . . . . ?
S1 C5 Si1 C7 93.9(3) . . . . ?
C8 Si1 C6 C9 50.1(4) . . . . ?
C5 Si1 C6 C9 -69.8(4) . . . . ?
C7 Si1 C6 C9 174.0(3) . . . . ?
C8 Si1 C6 C10 -76.5(4) . . . . ?
C5 Si1 C6 C10 163.7(3) . . . . ?
C7 Si1 C6 C10 47.4(4) . . . . ?
C8 Si1 C7 C12 -51.5(3) . . . . ?
C6 Si1 C7 C12 -179.2(3) . . . . ?
C5 Si1 C7 C12 63.6(3) . . . . ?
C8 Si1 C7 C11 -177.2(3) . . . . ?
C6 Si1 C7 C11 55.1(3) . . . . ?
C5 Si1 C7 C11 -62.1(3) . . . . ?
C6 Si1 C8 C13 63.3(4) . . . . ?
C5 Si1 C8 C13 -175.8(3) . . . . ?
C7 Si1 C8 C13 -60.4(4) . . . . ?
C6 Si1 C8 C14 -66.0(4) . . . . ?
C5 Si1 C8 C14 54.9(4) . . . . ?
C7 Si1 C8 C14 170.2(4) . . . . ?
