#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:50:14 +0100 (Fri 06 de Dec de 2024) $
#$Revision: 296413 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/29/1572933.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_1572933
loop_
_publ_author_name
'Du, Baoyun'
'Wu, Yuliang'
'Wang, Xingdong'
'Tian, Hongkun'
'Shao, Shiyang'
'Wang, Lixiang'
_publ_section_title
;
 Multi-resonance emitters with room-temperature phosphorescence in
 amorphous state and excited by visible light.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              19432
_journal_page_last               19442
_journal_paper_doi               10.1039/d4sc05383d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C11 H5.5 B0.5 S2'
_chemical_formula_weight         207.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-02-03 deposited with the CCDC.	2024-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.5070(10)
_cell_length_b                   7.4267(5)
_cell_length_c                   19.9470(15)
_cell_measurement_reflns_used    2056
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      1.82
_cell_volume                     2000.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10311
_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         26.392
_diffrn_reflns_theta_min         1.821
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.9452
_exptl_absorpt_correction_T_min  0.9061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_platon_squeeze_details
;
;
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0449
_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)+(0.0661P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1220
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1474
_reflns_number_total             2056
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc05383d4.cif
_cod_data_source_block           b025
_cod_depositor_comments
'Adding full bibliography for 1572931--1572936.cif.'
_cod_original_formula_sum        'C11 H5.50 B0.50 S2'
_cod_database_code               1572933
_shelx_shelxl_version_number     2017/1
_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   0.906
_shelx_estimated_absorpt_t_max   0.945
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, 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
S1 S 0.46789(4) 0.16251(9) 0.09423(3) 0.0481(2) Uani 1 1 d . . . . .
S2 S 0.95692(5) 0.00344(10) 0.21864(3) 0.0526(2) Uani 1 1 d . . . . .
B1 B 0.750000 0.000000 0.13981(19) 0.0382(9) Uani 1 2 d S T P . .
C1 C 0.54518(17) 0.2116(3) 0.02667(12) 0.0410(6) Uani 1 1 d . . . . .
C2 C 0.5176(2) 0.2951(3) -0.03247(13) 0.0508(7) Uani 1 1 d . . . . .
H2A H 0.451897 0.326492 -0.040281 0.061 Uiso 1 1 calc R U . . .
C3 C 0.5896(2) 0.3307(3) -0.07947(14) 0.0561(7) Uani 1 1 d . . . . .
H3A H 0.572511 0.384719 -0.119900 0.067 Uiso 1 1 calc R U . . .
C4 C 0.6884(2) 0.2861(3) -0.06677(14) 0.0509(6) Uani 1 1 d . . . . .
H4A H 0.736612 0.314056 -0.098356 0.061 Uiso 1 1 calc R U . . .
C5 C 0.71519(18) 0.2014(3) -0.00823(13) 0.0449(6) Uani 1 1 d . . . . .
H5A H 0.781237 0.172821 -0.000460 0.054 Uiso 1 1 calc R U . . .
C6 C 0.64333(16) 0.1581(3) 0.03972(12) 0.0377(5) Uani 1 1 d . . . . .
C7 C 0.65575(16) 0.0717(3) 0.10495(11) 0.0372(5) Uani 1 1 d . . . . .
C8 C 0.56684(16) 0.0708(3) 0.13836(12) 0.0406(6) Uani 1 1 d . . . . .
C9 C 0.750000 0.000000 0.35880(19) 0.0545(10) Uani 1 2 d S T P . .
H9A H 0.749999 0.000001 0.405421 0.065 Uiso 1 2 calc R U P . .
C10 C 0.8384(2) 0.0023(3) 0.32486(13) 0.0519(7) Uani 1 1 d . . . . .
H10A H 0.897789 0.005327 0.348400 0.062 Uiso 1 1 calc R U . . .
C11 C 0.83882(18) 0.0000(3) 0.25503(12) 0.0432(6) Uani 1 1 d . . . . .
C12 C 0.750000 0.000000 0.21713(17) 0.0395(8) Uani 1 2 d S T P . .
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'
S S 0.1246 0.1234 '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
C8 S1 C1 90.74(11) . . ?
C8 S2 C11 102.16(11) 2_655 . ?
C12 B1 C7 116.75(15) . . ?
C12 B1 C7 116.75(15) . 2_655 ?
C7 B1 C7 126.5(3) . 2_655 ?
C2 C1 C6 122.5(2) . . ?
C2 C1 S1 126.24(19) . . ?
C6 C1 S1 111.21(18) . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 H2A 120.8 . . ?
C1 C2 H2A 120.8 . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 117.5(2) . . ?
C5 C6 C7 129.0(2) . . ?
C1 C6 C7 113.4(2) . . ?
C8 C7 C6 109.5(2) . . ?
C8 C7 B1 120.0(2) . . ?
C6 C7 B1 130.3(2) . . ?
C7 C8 S2 127.96(18) . 2_655 ?
C7 C8 S1 115.11(18) . . ?
S2 C8 S1 116.90(13) 2_655 . ?
C10 C9 C10 120.9(4) . 2_655 ?
C10 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 2_655 . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C10 C11 C12 122.0(2) . . ?
C10 C11 S2 114.69(18) . . ?
C12 C11 S2 123.3(2) . . ?
C11 C12 C11 115.6(3) 2_655 . ?
C11 C12 B1 122.22(15) 2_655 . ?
C11 C12 B1 122.22(15) . . ?
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
S1 C8 1.739(2) . ?
S1 C1 1.743(2) . ?
S2 C8 1.724(3) 2_655 ?
S2 C11 1.753(3) . ?
B1 C12 1.542(5) . ?
B1 C7 1.545(3) . ?
B1 C7 1.545(3) 2_655 ?
C1 C2 1.384(3) . ?
C1 C6 1.408(3) . ?
C2 C3 1.377(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.397(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.375(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.400(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.460(3) . ?
C7 C8 1.373(3) . ?
C9 C10 1.373(3) . ?
C9 C10 1.373(3) 2_655 ?
C9 H9A 0.9300 . ?
C10 C11 1.393(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.418(3) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.250 -0.039 0.250 157.1 38.8
2 0.750 -0.040 0.750 157.1 38.8
