#------------------------------------------------------------------------------
#$Date: 2020-07-06 03:56:57 +0200 (lun 06 de jul de 2020) $
#$Revision: 253805 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/65/7126552.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_7126552
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                 93.614(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2729(19)
_cell_length_b                   9.6494(15)
_cell_length_c                   28.534(5)
_cell_measurement_reflns_used    3407
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.3265
_cell_volume                     3372.5(9)
_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      300(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_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  0.0511
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_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       -37
_diffrn_reflns_number            13168
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         3.094
_exptl_absorpt_coefficient_mu    2.621
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.364
_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         1.450
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0605
_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)+(0.0773P)²+9.4746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2413
_reflns_number_total             3852
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01949f2.cif
_cod_data_source_block           mk251e
_cod_depositor_comments
'Adding full bibliography for 7126544--7126553.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7126552
_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   0.622
_shelx_estimated_absorpt_t_max   0.859
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 0.5487(3) 0.2738(5) 0.20032(17) 0.1060(19) Uani 1 1 d . . . . .
C1 C 0.4878(4) 0.2070(5) 0.22337(18) 0.0531(13) Uani 1 1 d . . . . .
C2 C 0.3839(3) 0.1518(4) 0.20325(14) 0.0403(10) Uani 1 1 d . . . . .
C3 C 0.3156(4) 0.0550(5) 0.21910(15) 0.0488(12) Uani 1 1 d . . . . .
C4 C 0.2220(4) 0.0324(5) 0.18918(17) 0.0554(13) Uani 1 1 d . . . . .
H1 H 0.168335 -0.031865 0.195512 0.066 Uiso 1 1 calc R U . . .
C5 C 0.2171(3) 0.1133(5) 0.15003(14) 0.0388(9) Uani 1 1 d . . . . .
S1 S 0.33166(9) 0.21408(12) 0.14984(4) 0.0481(3) Uani 1 1 d . . . . .
Br1 Br 0.34347(6) -0.05139(9) 0.27354(2) 0.1049(4) Uani 1 1 d . . . . .
Si1 Si 0.10590(9) 0.11412(12) 0.10091(4) 0.0368(3) Uani 1 1 d . . . . .
C6 C 0.1114(4) 0.2837(5) 0.06851(16) 0.0496(11) Uani 1 1 d . . . . .
H2 H 0.188095 0.298108 0.062139 0.060 Uiso 1 1 calc R U . . .
C7 C 0.1379(4) -0.0321(5) 0.05936(16) 0.0513(12) Uani 1 1 d . . . . .
H3 H 0.080990 -0.030422 0.033691 0.062 Uiso 1 1 calc R U . . .
C8 C -0.0263(4) 0.0758(5) 0.12857(17) 0.0497(11) Uani 1 1 d . . . . .
H4 H -0.016612 -0.016096 0.142874 0.060 Uiso 1 1 calc R U . . .
C9 C 0.0776(6) 0.4100(6) 0.0966(2) 0.0838(19) Uani 1 1 d . . . . .
H5 H 0.088241 0.492707 0.078805 0.126 Uiso 1 1 calc R U . . .
H6 H 0.121274 0.414452 0.125713 0.126 Uiso 1 1 calc R U . . .
H7 H 0.001956 0.402043 0.103047 0.126 Uiso 1 1 calc R U . . .
C10 C 0.0474(5) 0.2823(6) 0.02056(18) 0.0700(16) Uani 1 1 d . . . . .
H8 H -0.027871 0.261746 0.024746 0.105 Uiso 1 1 calc R U . . .
H9 H 0.077242 0.212944 0.000946 0.105 Uiso 1 1 calc R U . . .
H10 H 0.052868 0.371540 0.005990 0.105 Uiso 1 1 calc R U . . .
C11 C 0.2462(5) -0.0101(8) 0.0373(2) 0.0829(19) Uani 1 1 d . . . . .
H11 H 0.304526 -0.011072 0.061342 0.124 Uiso 1 1 calc R U . . .
H12 H 0.245230 0.077708 0.021404 0.124 Uiso 1 1 calc R U . . .
H13 H 0.257283 -0.082855 0.015139 0.124 Uiso 1 1 calc R U . . .
C12 C 0.1332(6) -0.1751(6) 0.0821(2) 0.0781(18) Uani 1 1 d . . . . .
H14 H 0.148715 -0.244853 0.059447 0.117 Uiso 1 1 calc R U . . .
H15 H 0.061603 -0.190253 0.092851 0.117 Uiso 1 1 calc R U . . .
H16 H 0.186257 -0.180153 0.108214 0.117 Uiso 1 1 calc R U . . .
C13 C -0.1229(4) 0.0615(7) 0.0925(2) 0.0739(17) Uani 1 1 d . . . . .
H17 H -0.185696 0.029686 0.107806 0.111 Uiso 1 1 calc R U . . .
H18 H -0.105224 -0.004080 0.068820 0.111 Uiso 1 1 calc R U . . .
H19 H -0.138558 0.149840 0.078132 0.111 Uiso 1 1 calc R U . . .
C14 C -0.0561(6) 0.1729(9) 0.1688(3) 0.099(2) Uani 1 1 d . . . . .
H20 H -0.070831 0.264089 0.156552 0.148 Uiso 1 1 calc R U . . .
H21 H 0.003737 0.176967 0.192127 0.148 Uiso 1 1 calc R U . . .
H22 H -0.119730 0.138001 0.182789 0.148 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 122.1(4) . . ?
O1 C1 C1 116.7(4) . 2_655 ?
C2 C1 C1 120.0(5) . 2_655 ?
C3 C2 C1 131.5(4) . . ?
C3 C2 S1 109.4(3) . . ?
C1 C2 S1 119.1(3) . . ?
C2 C3 C4 113.9(4) . . ?
C2 C3 Br1 124.8(3) . . ?
C4 C3 Br1 121.2(3) . . ?
C5 C4 C3 113.7(4) . . ?
C5 C4 H1 123.2 . . ?
C3 C4 H1 123.2 . . ?
C4 C5 S1 109.6(3) . . ?
C4 C5 Si1 127.0(3) . . ?
S1 C5 Si1 123.4(2) . . ?
C5 S1 C2 93.4(2) . . ?
C6 Si1 C8 115.8(2) . . ?
C6 Si1 C5 108.70(19) . . ?
C8 Si1 C5 106.8(2) . . ?
C6 Si1 C7 108.9(2) . . ?
C8 Si1 C7 109.4(2) . . ?
C5 Si1 C7 106.9(2) . . ?
C9 C6 C10 109.5(4) . . ?
C9 C6 Si1 114.5(4) . . ?
C10 C6 Si1 113.5(3) . . ?
C9 C6 H2 106.2 . . ?
C10 C6 H2 106.2 . . ?
Si1 C6 H2 106.2 . . ?
C11 C7 C12 111.1(5) . . ?
C11 C7 Si1 112.0(4) . . ?
C12 C7 Si1 113.0(4) . . ?
C11 C7 H3 106.7 . . ?
C12 C7 H3 106.7 . . ?
Si1 C7 H3 106.7 . . ?
C13 C8 C14 110.2(5) . . ?
C13 C8 Si1 112.8(4) . . ?
C14 C8 Si1 116.3(4) . . ?
C13 C8 H4 105.5 . . ?
C14 C8 H4 105.5 . . ?
Si1 C8 H4 105.5 . . ?
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 1.212(6) . ?
C1 C2 1.464(5) . ?
C1 C1 1.531(10) 2_655 ?
C2 C3 1.353(6) . ?
C2 S1 1.724(4) . ?
C3 C4 1.405(6) . ?
C3 Br1 1.875(4) . ?
C4 C5 1.361(6) . ?
C4 H1 0.9300 . ?
C5 S1 1.710(4) . ?
C5 Si1 1.894(4) . ?
Si1 C6 1.882(5) . ?
Si1 C8 1.885(5) . ?
Si1 C7 1.900(5) . ?
C6 C9 1.531(8) . ?
C6 C10 1.534(6) . ?
C6 H2 0.9800 . ?
C7 C11 1.522(8) . ?
C7 C12 1.527(8) . ?
C7 H3 0.9800 . ?
C8 C13 1.527(6) . ?
C8 C14 1.544(8) . ?
C8 H4 0.9800 . ?
C9 H5 0.9600 . ?
C9 H6 0.9600 . ?
C9 H7 0.9600 . ?
C10 H8 0.9600 . ?
C10 H9 0.9600 . ?
C10 H10 0.9600 . ?
C11 H11 0.9600 . ?
C11 H12 0.9600 . ?
C11 H13 0.9600 . ?
C12 H14 0.9600 . ?
C12 H15 0.9600 . ?
C12 H16 0.9600 . ?
C13 H17 0.9600 . ?
C13 H18 0.9600 . ?
C13 H19 0.9600 . ?
C14 H20 0.9600 . ?
C14 H21 0.9600 . ?
C14 H22 0.9600 . ?
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 165.2(6) . . . . ?
C1 C1 C2 C3 -27.1(7) 2_655 . . . ?
O1 C1 C2 S1 -14.8(7) . . . . ?
C1 C1 C2 S1 152.9(3) 2_655 . . . ?
C1 C2 C3 C4 179.2(5) . . . . ?
S1 C2 C3 C4 -0.8(6) . . . . ?
C1 C2 C3 Br1 -4.9(8) . . . . ?
S1 C2 C3 Br1 175.1(3) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
Br1 C3 C4 C5 -176.7(4) . . . . ?
C3 C4 C5 S1 1.8(6) . . . . ?
C3 C4 C5 Si1 179.5(4) . . . . ?
C4 C5 S1 C2 -1.9(4) . . . . ?
Si1 C5 S1 C2 -179.7(3) . . . . ?
C3 C2 S1 C5 1.5(4) . . . . ?
C1 C2 S1 C5 -178.5(4) . . . . ?
C4 C5 Si1 C6 159.3(5) . . . . ?
S1 C5 Si1 C6 -23.2(4) . . . . ?
C4 C5 Si1 C8 33.8(5) . . . . ?
S1 C5 Si1 C8 -148.8(3) . . . . ?
C4 C5 Si1 C7 -83.3(5) . . . . ?
S1 C5 Si1 C7 94.2(3) . . . . ?
C8 Si1 C6 C9 51.3(4) . . . . ?
C5 Si1 C6 C9 -68.8(4) . . . . ?
C7 Si1 C6 C9 175.0(4) . . . . ?
C8 Si1 C6 C10 -75.5(4) . . . . ?
C5 Si1 C6 C10 164.4(4) . . . . ?
C7 Si1 C6 C10 48.3(4) . . . . ?
C6 Si1 C7 C11 54.8(4) . . . . ?
C8 Si1 C7 C11 -177.8(4) . . . . ?
C5 Si1 C7 C11 -62.5(4) . . . . ?
C6 Si1 C7 C12 -178.8(4) . . . . ?
C8 Si1 C7 C12 -51.3(4) . . . . ?
C5 Si1 C7 C12 63.9(4) . . . . ?
C6 Si1 C8 C13 63.5(4) . . . . ?
C5 Si1 C8 C13 -175.4(4) . . . . ?
C7 Si1 C8 C13 -60.0(4) . . . . ?
C6 Si1 C8 C14 -65.3(5) . . . . ?
C5 Si1 C8 C14 55.8(5) . . . . ?
C7 Si1 C8 C14 171.2(5) . . . . ?
