#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:51:22 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280185 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/19/7061982.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_7061982
loop_
_publ_author_name
'Yang, Mingxue'
'Wang, Pei'
'Chen, Xu-Lin'
'Lu, Can-Zhong'
_publ_section_title
;
 Highly efficient ultralong organic phosphorescence induced by lone pair
 repulsions and noncovalent interactions
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20723
_journal_page_last               20728
_journal_paper_doi               10.1039/D2NJ02414D
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C30 H19 Br2 N S2'
_chemical_formula_sum            'C30 H19 Br2 N S2'
_chemical_formula_weight         617.40
_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     dual
_audit_creation_date             2021-02-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-03-29 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                93.965(2)
_cell_angle_beta                 95.341(2)
_cell_angle_gamma                114.128(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2405(6)
_cell_length_b                   10.8311(8)
_cell_length_c                   13.7741(8)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      2.44
_cell_volume                     1243.93(14)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51738
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.942
_diffrn_reflns_theta_min         2.075
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.447
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0705 before and 0.0598 after correction.
The Ratio of minimum to maximum transmission is 0.8651.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             616
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2'
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.050
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0413
_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)+(0.0406P)²+1.7420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1044
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4428
_reflns_number_total             5954
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02414d2.cif
_cod_data_source_block           mo_wp0908_0m
_cod_depositor_comments          'Adding full bibliography for 7061982.cif.'
_cod_database_code               7061982
_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_max   0.747
_shelx_estimated_absorpt_t_min   0.557
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Br01 Br 0.41200(6) 0.01707(4) 0.35798(3) 0.05309(13) Uani 1 1 d . . . . .
Br02 Br 1.18157(5) 0.33853(5) 0.30424(3) 0.05278(13) Uani 1 1 d . . . . .
S003 S 0.90335(9) 0.43816(8) 0.24185(6) 0.02931(17) Uani 1 1 d . . . . .
S004 S 0.69201(9) 0.12003(8) 0.20637(6) 0.03072(18) Uani 1 1 d . . . . .
N005 N 0.7227(3) 0.6053(2) 0.19185(19) 0.0281(5) Uani 1 1 d . . . . .
C006 C 0.6957(3) 0.3720(3) 0.1997(2) 0.0234(6) Uani 1 1 d . . . . .
C007 C 0.5997(3) 0.2310(3) 0.1819(2) 0.0240(6) Uani 1 1 d . . . . .
C008 C 1.0247(4) 0.3314(3) 0.3863(2) 0.0313(7) Uani 1 1 d . . . . .
C009 C 0.9064(4) 0.3733(3) 0.3561(2) 0.0267(6) Uani 1 1 d . . . . .
C00A C 0.4388(4) 0.1844(3) 0.1450(2) 0.0265(6) Uani 1 1 d . . . . .
H00A H 0.372799 0.089353 0.135275 0.032 Uiso 1 1 calc R . . . .
C00B C 0.3742(4) 0.2748(3) 0.1225(2) 0.0310(7) Uani 1 1 d . . . . .
H00B H 0.264669 0.241426 0.095962 0.037 Uiso 1 1 calc R . . . .
C00C C 0.6277(4) 0.4623(3) 0.1768(2) 0.0258(6) Uani 1 1 d . . . . .
C00D C 0.8377(4) 0.6776(3) 0.1347(2) 0.0284(6) Uani 1 1 d . . . . .
C00E C 0.5304(4) -0.0436(3) 0.1850(2) 0.0269(6) Uani 1 1 d . . . . .
C00F C 0.7184(4) 0.6953(3) 0.2680(2) 0.0292(7) Uani 1 1 d . . . . .
C00G C 0.9084(4) 0.8162(3) 0.1736(2) 0.0295(7) Uani 1 1 d . . . . .
C00H C 0.4146(4) -0.0938(3) 0.2465(2) 0.0315(7) Uani 1 1 d . . . . .
C00I C 0.4677(4) 0.4142(3) 0.1383(2) 0.0302(7) Uani 1 1 d . . . . .
H00I H 0.422421 0.476102 0.122901 0.036 Uiso 1 1 calc R . . . .
C00J C 0.8346(4) 0.8270(3) 0.2595(2) 0.0319(7) Uani 1 1 d . . . . .
C00K C 1.0320(4) 0.2820(3) 0.4759(3) 0.0375(8) Uani 1 1 d . . . . .
H00K H 1.114393 0.254142 0.495359 0.045 Uiso 1 1 calc R . . . .
C00L C 0.6216(4) 0.6694(4) 0.3414(3) 0.0352(7) Uani 1 1 d . . . . .
H00L H 0.543697 0.580228 0.345823 0.042 Uiso 1 1 calc R . . . .
C00M C 0.2971(4) -0.3112(3) 0.1490(2) 0.0327(7) Uani 1 1 d . . . . .
H00M H 0.217956 -0.402392 0.137062 0.039 Uiso 1 1 calc R . . . .
C00N C 0.5266(4) -0.1320(3) 0.1037(2) 0.0325(7) Uani 1 1 d . . . . .
H00N H 0.604417 -0.100194 0.060143 0.039 Uiso 1 1 calc R . . . .
C00O C 0.2975(4) -0.2261(3) 0.2284(2) 0.0334(7) Uani 1 1 d . . . . .
H00O H 0.217468 -0.258097 0.270546 0.040 Uiso 1 1 calc R . . . .
C00P C 0.7960(4) 0.3671(3) 0.4202(2) 0.0340(7) Uani 1 1 d . . . . .
H00P H 0.715433 0.397643 0.402370 0.041 Uiso 1 1 calc R . . . .
C00Q C 0.8824(4) 0.6304(3) 0.0515(2) 0.0336(7) Uani 1 1 d . . . . .
H00Q H 0.836056 0.536358 0.027203 0.040 Uiso 1 1 calc R . . . .
C00R C 0.9187(4) 0.2736(4) 0.5364(3) 0.0410(8) Uani 1 1 d . . . . .
H00R H 0.921015 0.237635 0.597232 0.049 Uiso 1 1 calc R . . . .
C00S C 0.4117(4) -0.2636(3) 0.0870(2) 0.0355(7) Uani 1 1 d . . . . .
H00S H 0.411211 -0.322348 0.032278 0.043 Uiso 1 1 calc R . . . .
C00T C 0.8027(4) 0.3170(4) 0.5093(2) 0.0408(8) Uani 1 1 d . . . . .
H00T H 0.726124 0.312705 0.551968 0.049 Uiso 1 1 calc R . . . .
C00U C 1.0227(4) 0.9096(3) 0.1247(3) 0.0403(8) Uani 1 1 d . . . . .
H00U H 1.071105 1.003580 0.149138 0.048 Uiso 1 1 calc R . . . .
C00V C 0.9972(4) 0.7259(4) 0.0050(3) 0.0380(8) Uani 1 1 d . . . . .
H00V H 1.030695 0.696867 -0.052074 0.046 Uiso 1 1 calc R . . . .
C00W C 0.8545(4) 0.9344(3) 0.3299(3) 0.0413(8) Uani 1 1 d . . . . .
H00W H 0.933205 1.023645 0.326814 0.050 Uiso 1 1 calc R . . . .
C00X C 1.0645(4) 0.8644(4) 0.0411(3) 0.0428(9) Uani 1 1 d . . . . .
H00X H 1.140569 0.928164 0.006892 0.051 Uiso 1 1 calc R . . . .
C00Y C 0.6427(4) 0.7790(4) 0.4086(3) 0.0428(8) Uani 1 1 d . . . . .
H00Y H 0.576522 0.764925 0.459317 0.051 Uiso 1 1 calc R . . . .
C00Z C 0.7592(5) 0.9092(4) 0.4031(3) 0.0457(9) Uani 1 1 d . . . . .
H00Z H 0.772758 0.981856 0.451057 0.055 Uiso 1 1 calc R . . . .
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
C009 S003 C006 102.44(14) . . ?
C007 S004 C00E 103.44(14) . . ?
C00D N005 C00C 125.5(3) . . ?
C00D N005 C00F 108.8(2) . . ?
C00F N005 C00C 125.6(3) . . ?
C007 C006 S003 121.8(2) . . ?
C00C C006 S003 119.1(2) . . ?
C00C C006 C007 119.0(3) . . ?
C006 C007 S004 117.7(2) . . ?
C00A C007 S004 122.8(2) . . ?
C00A C007 C006 119.5(3) . . ?
C009 C008 Br02 120.4(2) . . ?
C00K C008 Br02 117.9(3) . . ?
C00K C008 C009 121.7(3) . . ?
C008 C009 S003 120.2(2) . . ?
C008 C009 C00P 117.7(3) . . ?
C00P C009 S003 122.1(2) . . ?
C00B C00A C007 120.7(3) . . ?
C00A C00B C00I 120.6(3) . . ?
C006 C00C N005 120.2(3) . . ?
C00I C00C N005 119.0(3) . . ?
C00I C00C C006 120.8(3) . . ?
N005 C00D C00G 108.9(3) . . ?
N005 C00D C00Q 128.9(3) . . ?
C00Q C00D C00G 122.2(3) . . ?
C00H C00E S004 124.4(2) . . ?
C00H C00E C00N 117.8(3) . . ?
C00N C00E S004 117.6(2) . . ?
N005 C00F C00J 108.3(3) . . ?
C00L C00F N005 129.2(3) . . ?
C00L C00F C00J 122.5(3) . . ?
C00D C00G C00J 106.8(3) . . ?
C00U C00G C00D 118.9(3) . . ?
C00U C00G C00J 134.3(3) . . ?
C00E C00H Br01 120.7(2) . . ?
C00E C00H C00O 121.3(3) . . ?
C00O C00H Br01 118.1(2) . . ?
C00C C00I C00B 119.5(3) . . ?
C00F C00J C00G 107.1(3) . . ?
C00W C00J C00F 118.5(3) . . ?
C00W C00J C00G 134.4(3) . . ?
C00R C00K C008 119.3(3) . . ?
C00F C00L C00Y 117.3(3) . . ?
C00S C00M C00O 119.9(3) . . ?
C00S C00N C00E 120.7(3) . . ?
C00M C00O C00H 119.9(3) . . ?
C00T C00P C009 120.7(3) . . ?
C00V C00Q C00D 117.4(3) . . ?
C00T C00R C00K 120.2(3) . . ?
C00N C00S C00M 120.4(3) . . ?
C00R C00T C00P 120.5(3) . . ?
C00X C00U C00G 119.3(3) . . ?
C00Q C00V C00X 120.9(3) . . ?
C00Z C00W C00J 119.3(3) . . ?
C00U C00X C00V 121.2(3) . . ?
C00L C00Y C00Z 121.2(4) . . ?
C00W C00Z C00Y 121.2(3) . . ?
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
Br01 C00H 1.892(3) . ?
Br02 C008 1.900(3) . ?
S003 C006 1.773(3) . ?
S003 C009 1.770(3) . ?
S004 C007 1.768(3) . ?
S004 C00E 1.772(3) . ?
N005 C00C 1.422(4) . ?
N005 C00D 1.387(4) . ?
N005 C00F 1.396(4) . ?
C006 C007 1.407(4) . ?
C006 C00C 1.400(4) . ?
C007 C00A 1.391(4) . ?
C008 C009 1.386(4) . ?
C008 C00K 1.385(5) . ?
C009 C00P 1.394(4) . ?
C00A C00B 1.377(4) . ?
C00B C00I 1.388(4) . ?
C00C C00I 1.387(4) . ?
C00D C00G 1.409(4) . ?
C00D C00Q 1.388(5) . ?
C00E C00H 1.383(4) . ?
C00E C00N 1.410(4) . ?
C00F C00J 1.412(4) . ?
C00F C00L 1.380(5) . ?
C00G C00J 1.441(5) . ?
C00G C00U 1.395(5) . ?
C00H C00O 1.385(4) . ?
C00J C00W 1.401(5) . ?
C00K C00R 1.377(5) . ?
C00L C00Y 1.389(5) . ?
C00M C00O 1.379(5) . ?
C00M C00S 1.378(5) . ?
C00N C00S 1.373(4) . ?
C00P C00T 1.382(5) . ?
C00Q C00V 1.388(5) . ?
C00R C00T 1.368(5) . ?
C00U C00X 1.369(5) . ?
C00V C00X 1.400(5) . ?
C00W C00Z 1.369(6) . ?
C00Y C00Z 1.394(6) . ?
