#------------------------------------------------------------------------------
#$Date: 2019-09-20 10:43:38 +0300 (Fri, 20 Sep 2019) $
#$Revision: 218584 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/40/7234001.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_7234001
loop_
_publ_author_name
'Lu Wang'
'Zhenyu Zhang'
'Xiao Cheng'
'Kaiqi Ye'
'Feng Li'
'Yue Wang'
'Hongyu Zhang'
_publ_section_title
;
 Red emissive diarylboron diketonate crystals: aggregation-induced color
 change and amplified spontaneous emission
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              499
_journal_page_last               505
_journal_paper_doi               10.1039/C4TC02070G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C31 H21 B F10 N2 O2'
_chemical_formula_weight         654.31
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                70.07(3)
_cell_angle_beta                 80.02(3)
_cell_angle_gamma                84.06(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0631(18)
_cell_length_b                   11.578(2)
_cell_length_c                   14.740(3)
_cell_measurement_reflns_used    8272
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.025
_cell_volume                     1430.4(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13901
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.9674
_exptl_absorpt_correction_T_min  0.9343
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       red
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    contr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6332
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1228P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.2030
_reflns_number_gt                3387
_reflns_number_total             6332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1430.4(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234001
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.4138(3) 0.6763(3) 0.2197(2) 0.0398(6) Uani 1 1 d U . .
O1 O 0.3167(2) 0.73858(15) 0.14297(12) 0.0403(4) Uani 1 1 d U . .
O2 O 0.4279(2) 0.76142(16) 0.27425(12) 0.0432(4) Uani 1 1 d . . .
N1 N 0.0132(3) 1.0397(2) -0.22692(16) 0.0541(6) Uani 1 1 d . . .
N2 N 0.6946(3) 1.1416(2) 0.41570(19) 0.0576(7) Uani 1 1 d . . .
C1 C 0.1940(3) 0.8249(2) -0.02594(18) 0.0415(6) Uani 1 1 d . . .
H1 H 0.2098 0.7405 0.0027 0.050 Uiso 1 1 calc R . .
C2 C 0.1185(3) 0.8687(3) -0.10450(19) 0.0438(6) Uani 1 1 d . . .
H2 H 0.0843 0.8131 -0.1283 0.053 Uiso 1 1 calc R . .
C3 C 0.0912(3) 0.9948(3) -0.14999(17) 0.0416(6) Uani 1 1 d . . .
C4 C 0.1473(3) 1.0756(2) -0.11218(19) 0.0452(6) Uani 1 1 d . . .
H4 H 0.1335 1.1601 -0.1415 0.054 Uiso 1 1 calc R . .
C5 C 0.2215(3) 1.0311(2) -0.03306(19) 0.0411(6) Uani 1 1 d . . .
H5 H 0.2551 1.0865 -0.0088 0.049 Uiso 1 1 calc R . .
C6 C 0.2483(3) 0.9057(2) 0.01242(17) 0.0353(5) Uani 1 1 d . . .
C7 C 0.3241(3) 0.8571(2) 0.09652(17) 0.0348(5) Uani 1 1 d . . .
C8 C 0.4004(3) 0.9287(2) 0.13211(18) 0.0391(6) Uani 1 1 d . . .
H8 H 0.4222 1.0092 0.0941 0.047 Uiso 1 1 calc R . .
C9 C 0.4430(3) 0.8787(2) 0.22379(18) 0.0368(5) Uani 1 1 d . . .
C10 C 0.5047(3) 0.9484(2) 0.27310(17) 0.0370(5) Uani 1 1 d . . .
C11 C 0.4997(3) 1.0767(2) 0.24067(19) 0.0443(6) Uani 1 1 d . . .
H11 H 0.4550 1.1199 0.1858 0.053 Uiso 1 1 calc R . .
C12 C 0.5591(3) 1.1408(3) 0.2876(2) 0.0481(7) Uani 1 1 d . . .
H12 H 0.5515 1.2263 0.2650 0.058 Uiso 1 1 calc R . .
C13 C 0.6315(3) 1.0789(3) 0.36975(19) 0.0444(6) Uani 1 1 d . . .
C14 C 0.6372(3) 0.9493(3) 0.4020(2) 0.0468(7) Uani 1 1 d . . .
H14 H 0.6840 0.9055 0.4559 0.056 Uiso 1 1 calc R . .
C15 C 0.5750(3) 0.8866(2) 0.35521(19) 0.0434(6) Uani 1 1 d . . .
H15 H 0.5795 0.8010 0.3785 0.052 Uiso 1 1 calc R . .
C16 C -0.0520(4) 0.9560(3) -0.2625(2) 0.0693(10) Uani 1 1 d . . .
H16A H 0.0269 0.9116 -0.2912 0.104 Uiso 1 1 calc R . .
H16B H -0.1138 1.0025 -0.3106 0.104 Uiso 1 1 calc R . .
H16C H -0.1119 0.8991 -0.2090 0.104 Uiso 1 1 calc R . .
C17 C -0.0003(4) 1.1702(3) -0.2796(2) 0.0678(9) Uani 1 1 d . . .
H17A H -0.0529 1.2119 -0.2364 0.102 Uiso 1 1 calc R . .
H17B H -0.0548 1.1835 -0.3329 0.102 Uiso 1 1 calc R . .
H17C H 0.0979 1.2016 -0.3044 0.102 Uiso 1 1 calc R . .
C18 C 0.6839(6) 1.2739(3) 0.3836(3) 0.0953(14) Uani 1 1 d . . .
H18A H 0.7285 1.3056 0.3165 0.143 Uiso 1 1 calc R . .
H18B H 0.7358 1.3025 0.4228 0.143 Uiso 1 1 calc R . .
H18C H 0.5803 1.3017 0.3902 0.143 Uiso 1 1 calc R . .
C19 C 0.7693(4) 1.0776(3) 0.4994(2) 0.0639(9) Uani 1 1 d . . .
H19A H 0.7005 1.0251 0.5499 0.096 Uiso 1 1 calc R . .
H19B H 0.8033 1.1364 0.5230 0.096 Uiso 1 1 calc R . .
H19C H 0.8537 1.0289 0.4808 0.096 Uiso 1 1 calc R . .
C20 C 0.5836(3) 0.6440(2) 0.1729(2) 0.0429(6) Uani 1 1 d U . .
F21 F 0.5510(2) 0.71687(18) 0.00587(12) 0.0697(5) Uani 1 1 d . . .
C21 C 0.6397(3) 0.6646(3) 0.0756(2) 0.0500(7) Uani 1 1 d . . .
F22 F 0.8344(3) 0.6649(2) -0.05382(17) 0.0927(7) Uani 1 1 d . . .
C22 C 0.7879(4) 0.6388(3) 0.0423(3) 0.0619(8) Uani 1 1 d . . .
F23 F 1.0288(2) 0.5614(2) 0.0769(2) 0.1038(9) Uani 1 1 d . . .
C23 C 0.8847(3) 0.5871(3) 0.1083(3) 0.0679(10) Uani 1 1 d . . .
F24 F 0.9310(2) 0.5144(2) 0.27001(19) 0.0977(8) Uani 1 1 d . . .
C24 C 0.8356(4) 0.5635(3) 0.2055(3) 0.0639(9) Uani 1 1 d . . .
F25 F 0.6461(2) 0.56781(18) 0.33273(13) 0.0693(5) Uani 1 1 d . . .
C25 C 0.6887(3) 0.5925(3) 0.2347(2) 0.0520(7) Uani 1 1 d . . .
C26 C 0.3274(3) 0.5542(2) 0.29186(19) 0.0418(6) Uani 1 1 d . . .
F27 F 0.2780(3) 0.6112(2) 0.43410(14) 0.0972(8) Uani 1 1 d . . .
C27 C 0.2670(4) 0.5301(3) 0.3884(2) 0.0564(8) Uani 1 1 d . . .
C28 C 0.1897(4) 0.4278(3) 0.4431(2) 0.0633(9) Uani 1 1 d . . .
F28 F 0.1324(3) 0.4106(3) 0.53674(14) 0.1115(10) Uani 1 1 d . . .
F29 F 0.0917(3) 0.24250(19) 0.45387(17) 0.0911(7) Uani 1 1 d . . .
C29 C 0.1703(4) 0.3424(3) 0.4020(3) 0.0620(9) Uani 1 1 d . . .
F30 F 0.2054(3) 0.27846(19) 0.26479(18) 0.0928(7) Uani 1 1 d . . .
C30 C 0.2273(3) 0.3603(3) 0.3065(3) 0.0564(8) Uani 1 1 d . . .
F31 F 0.3601(2) 0.47806(18) 0.15947(14) 0.0752(6) Uani 1 1 d . . .
C31 C 0.3048(3) 0.4640(3) 0.2543(2) 0.0477(7) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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
O1 B1 O2 108.8(2) . .
O1 B1 C26 105.83(19) . .
O2 B1 C26 110.5(2) . .
O1 B1 C20 112.0(2) . .
O2 B1 C20 106.9(2) . .
C26 B1 C20 112.8(2) . .
C7 O1 B1 119.98(18) . .
C9 O2 B1 117.71(19) . .
C3 N1 C17 121.6(2) . .
C3 N1 C16 120.4(3) . .
C17 N1 C16 117.8(2) . .
C13 N2 C18 120.5(3) . .
C13 N2 C19 121.3(3) . .
C18 N2 C19 118.2(2) . .
C2 C1 C6 121.1(2) . .
C2 C1 H1 119.4 . .
C6 C1 H1 119.4 . .
C1 C2 C3 121.7(2) . .
C1 C2 H2 119.1 . .
C3 C2 H2 119.1 . .
N1 C3 C2 122.5(2) . .
N1 C3 C4 120.5(3) . .
C2 C3 C4 117.1(2) . .
C5 C4 C3 120.9(2) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 122.1(2) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C5 C6 C1 117.1(2) . .
C5 C6 C7 122.9(2) . .
C1 C6 C7 119.9(2) . .
O1 C7 C8 119.3(2) . .
O1 C7 C6 116.4(2) . .
C8 C7 C6 124.3(2) . .
C9 C8 C7 119.6(2) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
O2 C9 C8 121.1(2) . .
O2 C9 C10 114.6(2) . .
C8 C9 C10 124.3(2) . .
C11 C10 C15 117.5(2) . .
C11 C10 C9 122.5(2) . .
C15 C10 C9 120.0(2) . .
C12 C11 C10 121.7(2) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C12 C13 121.0(3) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
N2 C13 C14 121.2(3) . .
N2 C13 C12 121.7(3) . .
C14 C13 C12 117.1(2) . .
C15 C14 C13 121.1(3) . .
C15 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
C14 C15 C10 121.6(2) . .
C14 C15 H15 119.2 . .
C10 C15 H15 119.2 . .
N1 C16 H16A 109.5 . .
N1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N1 C17 H17A 109.5 . .
N1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N2 C18 H18A 109.5 . .
N2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N2 C19 H19A 109.5 . .
N2 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N2 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C25 C20 C21 113.6(3) . .
C25 C20 B1 118.6(2) . .
C21 C20 B1 127.8(2) . .
F21 C21 C20 120.6(3) . .
F21 C21 C22 115.7(3) . .
C20 C21 C22 123.6(3) . .
F22 C22 C23 120.9(3) . .
F22 C22 C21 119.9(3) . .
C23 C22 C21 119.1(3) . .
F23 C23 C24 120.4(4) . .
F23 C23 C22 119.7(4) . .
C24 C23 C22 119.9(3) . .
F24 C24 C23 119.9(3) . .
F24 C24 C25 121.3(3) . .
C23 C24 C25 118.8(3) . .
F25 C25 C24 116.2(3) . .
F25 C25 C20 118.8(3) . .
C24 C25 C20 124.9(3) . .
C27 C26 C31 113.9(2) . .
C27 C26 B1 127.3(2) . .
C31 C26 B1 118.8(2) . .
F27 C27 C28 115.7(3) . .
F27 C27 C26 120.4(3) . .
C28 C27 C26 123.9(3) . .
F28 C28 C29 119.6(3) . .
F28 C28 C27 120.8(3) . .
C29 C28 C27 119.6(3) . .
F29 C29 C28 120.6(3) . .
F29 C29 C30 119.7(3) . .
C28 C29 C30 119.7(3) . .
F30 C30 C29 120.1(3) . .
F30 C30 C31 121.1(3) . .
C29 C30 C31 118.8(3) . .
F31 C31 C30 116.9(2) . .
F31 C31 C26 119.0(2) . .
C30 C31 C26 124.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 O1 1.495(3) .
B1 O2 1.495(3) .
B1 C26 1.630(4) .
B1 C20 1.634(4) .
O1 C7 1.311(3) .
O2 C9 1.315(3) .
N1 C3 1.362(3) .
N1 C17 1.447(4) .
N1 C16 1.461(4) .
N2 C13 1.367(3) .
N2 C18 1.438(4) .
N2 C19 1.446(4) .
C1 C2 1.367(4) .
C1 C6 1.410(3) .
C1 H1 0.9300 .
C2 C3 1.399(4) .
C2 H2 0.9300 .
C3 C4 1.413(4) .
C4 C5 1.367(4) .
C4 H4 0.9300 .
C5 C6 1.392(3) .
C5 H5 0.9300 .
C6 C7 1.437(3) .
C7 C8 1.408(3) .
C8 C9 1.382(3) .
C8 H8 0.9300 .
C9 C10 1.458(3) .
C10 C11 1.396(4) .
C10 C15 1.402(4) .
C11 C12 1.370(3) .
C11 H11 0.9300 .
C12 C13 1.414(4) .
C12 H12 0.9300 .
C13 C14 1.410(4) .
C14 C15 1.372(3) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C25 1.380(4) .
C20 C21 1.384(4) .
F21 C21 1.352(3) .
C21 C22 1.386(4) .
F22 C22 1.343(4) .
C22 C23 1.366(5) .
F23 C23 1.346(4) .
C23 C24 1.364(5) .
F24 C24 1.339(4) .
C24 C25 1.370(5) .
F25 C25 1.366(4) .
C26 C27 1.375(4) .
C26 C31 1.385(3) .
F27 C27 1.349(3) .
C27 C28 1.367(4) .
C28 F28 1.342(4) .
C28 C29 1.363(4) .
F29 C29 1.345(3) .
C29 C30 1.365(5) .
F30 C30 1.339(3) .
C30 C31 1.373(4) .
F31 C31 1.360(3) .
