#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:02:11 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268504 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128799.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_7128799
loop_
_publ_author_name
'Li, Junbo'
'Wang, Xuepu'
'Pan, Yingtong'
'Sun, Yan'
'Wang, Guangming'
'Zhang, Kaka'
_publ_section_title
;
 Unexpected long room-temperature phosphorescence lifetimes of up to 1.0 s
 observed in iodinated molecular systems.
;
_journal_issue                   70
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8794
_journal_page_last               8797
_journal_paper_doi               10.1039/d1cc04094d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C10 H9 B F2 O2'
_chemical_formula_weight         209.98
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-06-25 deposited with the CCDC.	2021-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5443(6)
_cell_length_b                   7.1138(4)
_cell_length_c                   10.9392(7)
_cell_measurement_reflns_used    3565
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.502
_cell_measurement_theta_min      6.496
_cell_volume                     976.19(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0292
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.991
_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       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8339
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.980
_diffrn_reflns_theta_min         3.248
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.078(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0384
_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)+(0.0657P)²+0.1362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                843
_reflns_number_total             1030
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04094d2.cif
_cod_data_source_block           d8v21153
_cod_depositor_comments
'Adding full bibliography for 7128799--7128800.cif.'
_cod_database_code               7128799
_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   0.981
_shelx_estimated_absorpt_t_max   0.988
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
F1 F 0.15894(7) 0.59278(14) 0.40273(9) 0.0744(4) Uani 1 1 d . . . . .
O1 O 0.26234(11) 0.7500 0.26163(12) 0.0638(5) Uani 1 2 d S T P . .
O2 O 0.30556(10) 0.7500 0.47936(13) 0.0601(5) Uani 1 2 d S T P . .
C1 C 0.3922(2) 0.7500 0.1077(2) 0.0659(7) Uani 1 2 d S T P . .
C2 C 0.36304(15) 0.7500 0.23907(17) 0.0463(5) Uani 1 2 d S T P . .
C3 C 0.43737(14) 0.7500 0.33151(16) 0.0456(5) Uani 1 2 d S T P . .
H3 H 0.5096 0.7500 0.3124 0.055 Uiso 1 2 calc R U P . .
C4 C 0.40589(13) 0.7500 0.45142(16) 0.0390(5) Uani 1 2 d S T P . .
C5 C 0.47948(14) 0.7500 0.55620(15) 0.0403(5) Uani 1 2 d S T P . .
C6 C 0.43906(16) 0.7500 0.67389(18) 0.0633(7) Uani 1 2 d S T P . .
H6 H 0.3657 0.7500 0.6861 0.076 Uiso 1 2 calc R U P . .
C7 C 0.50714(19) 0.7500 0.7735(2) 0.0715(7) Uani 1 2 d S T P . .
H7 H 0.4794 0.7500 0.8524 0.086 Uiso 1 2 calc R U P . .
C8 C 0.61491(18) 0.7500 0.75638(19) 0.0571(6) Uani 1 2 d S T P . .
H8 H 0.6604 0.7500 0.8235 0.068 Uiso 1 2 calc R U P . .
C9 C 0.65630(15) 0.7500 0.64017(19) 0.0515(5) Uani 1 2 d S T P . .
H9 H 0.7298 0.7500 0.6288 0.062 Uiso 1 2 calc R U P . .
C10 C 0.58953(14) 0.7500 0.54056(17) 0.0461(5) Uani 1 2 d S T P . .
H10 H 0.6181 0.7500 0.4621 0.055 Uiso 1 2 calc R U P . .
B1 B 0.21903(17) 0.7500 0.3870(2) 0.0511(6) Uani 1 2 d S T P . .
H1A H 0.3585(17) 0.852(3) 0.0711(18) 0.109(8) Uiso 1 1 d . . . . .
H1B H 0.469(3) 0.7500 0.093(3) 0.118(11) Uiso 1 2 d S . 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'
F F 0.0171 0.0103 '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'
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
C2 O1 B1 122.66(15) . . ?
C4 O2 B1 123.41(15) . . ?
C2 C1 H1A 107.7(13) . . ?
C2 C1 H1B 113.8(19) . . ?
H1A C1 H1B 112.2(16) . . ?
O1 C2 C3 121.62(17) . . ?
O1 C2 C1 115.36(18) . . ?
C3 C2 C1 123.01(18) . . ?
C4 C3 C2 120.56(17) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
O2 C4 C3 120.41(15) . . ?
O2 C4 C5 115.19(15) . . ?
C3 C4 C5 124.40(16) . . ?
C6 C5 C10 118.56(17) . . ?
C6 C5 C4 119.66(16) . . ?
C10 C5 C4 121.78(16) . . ?
C5 C6 C7 120.43(19) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 120.2(2) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 120.11(19) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 120.24(18) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C5 120.48(17) . . ?
C9 C10 H10 119.8 . . ?
C5 C10 H10 119.8 . . ?
F1 B1 F1 110.69(17) 7_575 . ?
F1 B1 O1 108.76(12) 7_575 . ?
F1 B1 O1 108.76(12) . . ?
F1 B1 O2 108.66(12) 7_575 . ?
F1 B1 O2 108.66(12) . . ?
O1 B1 O2 111.34(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
F1 B1 1.3597(15) . ?
O1 C2 1.287(2) . ?
O1 B1 1.475(3) . ?
O2 C4 1.295(2) . ?
O2 B1 1.483(3) . ?
C1 C2 1.483(3) . ?
C1 H1A 0.93(2) . ?
C1 H1B 0.97(4) . ?
C2 C3 1.376(3) . ?
C3 C4 1.370(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.472(2) . ?
C5 C6 1.384(3) . ?
C5 C10 1.391(2) . ?
C6 C7 1.385(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.365(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
B1 F1 1.3596(15) 7_575 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1B F1 0.97(4) 2.63(3) 3.529(3) 152.9(10) 4_565
C1 H1B F1 0.97(4) 2.63(3) 3.529(3) 152.9(10) 6_656
C1 H1A F1 0.93(2) 2.52(2) 3.3745(18) 151.9(17) 8_665
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
B1 O1 C2 C3 0.000(0) . . . . ?
B1 O1 C2 C1 180.000(0) . . . . ?
O1 C2 C3 C4 0.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
B1 O2 C4 C3 0.000(0) . . . . ?
B1 O2 C4 C5 180.000(0) . . . . ?
C2 C3 C4 O2 0.000(0) . . . . ?
C2 C3 C4 C5 180.000(0) . . . . ?
O2 C4 C5 C6 0.000(0) . . . . ?
C3 C4 C5 C6 180.000(0) . . . . ?
O2 C4 C5 C10 180.000(0) . . . . ?
C3 C4 C5 C10 0.000(0) . . . . ?
C10 C5 C6 C7 0.000(0) . . . . ?
C4 C5 C6 C7 180.000(0) . . . . ?
C5 C6 C7 C8 0.000(1) . . . . ?
C6 C7 C8 C9 0.000(1) . . . . ?
C7 C8 C9 C10 0.000(1) . . . . ?
C8 C9 C10 C5 0.000(0) . . . . ?
C6 C5 C10 C9 0.000(0) . . . . ?
C4 C5 C10 C9 180.000(0) . . . . ?
C2 O1 B1 F1 119.69(11) . . . 7_575 ?
C2 O1 B1 F1 -119.69(11) . . . . ?
C2 O1 B1 O2 0.000(0) . . . . ?
C4 O2 B1 F1 -119.75(12) . . . 7_575 ?
C4 O2 B1 F1 119.75(12) . . . . ?
C4 O2 B1 O1 0.000(0) . . . . ?
